Gaussian 09 GINC-KIMIK2020 CBGUSER 000012569 EM64L-G09RevD.01 21-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 264.2785999999998 0 1 AuxInfo=1/0/N:15,16,11,13,12,14,7,9,8,10,5,6,17,18,3,4,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.1,16.1/rA:28SSO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:s1;;;;;s5;s6;s5;s6;s7;s8;s9;s10;s11s13;s12s14;s1s3s5;s2s4s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20799.inp" -scrdir="/scratch/" chk=000012569.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000012569 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 32 32 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 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 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 3 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 2 17 18 17 18 7 9 17 8 10 18 11 19 12 20 13 21 14 22 15 23 16 24 15 25 16 26 27 28 2.0564 1.776 1.7605 1.2411 1.2245 1.395 1.3949 1.4542 1.3793 1.3793 1.486 1.3949 1.087 1.3949 1.0858 1.3949 1.0859 1.3948 1.0847 1.3947 1.0861 1.3947 1.0862 1.395 1.0861 1.395 1.0862 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 1 7 7 9 8 8 10 5 5 11 6 6 12 5 5 13 6 6 14 7 7 15 8 8 16 9 9 15 10 10 16 11 11 13 12 12 14 1 1 3 2 2 4 1 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 17 18 9 17 17 10 18 18 11 19 19 12 20 20 13 21 21 14 22 22 15 23 23 16 24 24 15 25 25 16 26 26 13 27 27 14 28 28 3 5 5 4 6 6 100.24 100.0888 119.9897 119.9997 120.0106 122.2865 118.8515 118.862 120.0096 121.0064 118.9833 118.8594 121.8951 119.2448 120.0013 122.4071 117.5765 118.8509 123.4285 117.699 119.9946 120.0111 119.9942 120.0009 119.9952 120.0038 119.9976 120.0322 119.9697 120.0002 120.0385 119.9603 120.0073 119.9997 119.993 120.0022 120.0055 119.9923 118.4698 119.3816 122.1366 120.615 118.4854 120.8879 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 2 2 1 1 9 9 17 17 7 7 17 17 7 7 9 9 10 10 18 18 8 8 18 18 8 8 10 10 5 5 19 19 6 6 20 20 5 5 21 21 6 6 22 22 7 7 23 23 8 8 24 24 9 9 25 25 10 10 26 26 1 1 1 2 2 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 2 17 17 18 18 7 7 7 7 9 9 9 9 17 17 17 17 8 8 8 8 10 10 10 10 18 18 18 18 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 16 18 3 5 4 6 11 19 11 19 13 21 13 21 1 3 1 3 12 20 12 20 14 22 14 22 2 4 2 4 15 23 15 23 16 24 16 24 15 25 15 25 16 26 16 26 13 27 13 27 14 28 14 28 11 27 11 27 12 28 12 28 90.0034 88.7658 -89.9991 58.7616 -120.0003 0.0113 179.691 179.9873 -0.333 -0.0066 178.5493 -179.9827 -1.4268 148.7178 -30.0 -31.3062 149.976 0.0164 179.7074 179.9845 -0.3246 -0.0143 178.2522 -179.9824 -1.7159 148.7576 -30.0008 -31.2733 149.9684 -0.0106 179.8822 -179.6967 0.1961 -0.0125 179.8821 -179.7117 0.1828 0.0012 179.7472 -178.6233 1.1226 0.0082 179.6307 -178.3578 1.2647 0.0052 -179.9983 -179.8876 0.1089 0.0069 -179.9513 -179.8876 0.1542 -0.0005 -179.9971 -179.7466 0.2569 -0.0048 179.9534 -179.6276 0.3306 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 144 168 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 28 28 28 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= 9316 NPrTT= 46766 LenC2= 8452 LenP2D= 27167. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 9.40D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00189 0.00531 0.01058 0.01758 0.01907 0.01928 0.02123 0.02154 0.02155 0.02157 0.02157 0.02157 0.02158 0.02159 0.02159 0.02165 0.02194 0.02207 0.02233 0.02259 0.02313 0.03102 0.05033 0.05400 0.06922 0.12952 0.15603 0.15908 0.15995 0.15998 0.15999 0.16002 0.16003 0.16017 0.16027 0.16247 0.17478 0.20259 0.21998 0.22003 0.22005 0.22036 0.23495 0.23612 0.24366 0.24980 0.25214 0.25316 0.26063 0.26922 0.28995 0.34412 0.35169 0.35260 0.35263 0.35267 0.35271 0.35273 0.35296 0.35327 0.35411 0.35535 0.37529 0.42254 0.42482 0.42515 0.43195 0.46227 0.46365 0.46461 0.46488 0.46517 0.47356 0.48840 0.49610 0.65023 0.87312 0.89721 RFO step: Lambda=-3.24320551D-08. 1 2 0.00103791 0.00000044 0.00000027 0.00000007 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 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 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 4.29364 3.61105 3.58922 2.36177 2.36095 2.69015 2.68062 2.79814 2.68994 2.68523 2.81895 2.66169 2.06944 2.66151 2.06887 2.66615 2.06994 2.66505 2.07064 2.67652 2.06952 2.67597 2.06953 2.67319 2.06938 2.67353 2.06909 2.07061 2.07029 1.93447 1.79653 2.09728 2.05199 2.13266 2.08831 2.04702 2.14785 2.09180 2.08055 2.11082 2.09591 2.07214 2.11513 2.08646 2.09507 2.10036 2.09400 2.09892 2.08998 2.09401 2.09280 2.09636 2.09552 2.09244 2.09523 2.10027 2.08734 2.09555 2.09744 2.09099 2.09471 2.09617 2.09301 2.09397 2.09512 2.09449 2.09355 1.97011 2.11811 2.19492 2.12830 1.97984 2.17430 1.78764 2.65942 -0.49229 -0.29417 2.88733 0.02779 -3.11884 3.11671 -0.02992 -0.01199 3.07500 -3.09841 -0.01142 2.60956 -0.54353 -0.58585 2.54425 0.01071 -3.12893 -3.13440 0.00914 -0.01215 3.10367 3.13318 -0.03419 2.88163 -0.21883 -0.26362 2.91912 -0.01998 3.12720 3.12674 -0.00927 -0.00218 3.14077 3.13741 -0.00281 -0.01152 3.12254 -3.09834 0.03571 0.00508 3.13703 -3.11088 0.02107 -0.00343 -3.13495 3.13257 0.00105 -0.00495 -3.13952 3.13527 0.00071 0.01934 -3.13233 -3.11468 0.01683 0.00350 3.13807 -3.12843 0.00614 0.00005 0.00001 -0.00009 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 -0.00003 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00001 0.00001 -0.00002 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00009 0.00001 -0.00047 -0.00002 0.00006 -0.00003 0.00002 0.00002 -0.00001 0.00002 0.00006 0.00002 0.00000 0.00001 0.00000 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 -0.00017 0.00017 0.00003 0.00005 -0.00008 0.00000 -0.00001 0.00002 -0.00001 0.00003 -0.00002 0.00001 -0.00002 0.00001 -0.00002 0.00002 0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 -0.00011 0.00005 0.00017 -0.00008 -0.00009 -0.00003 -0.00010 -0.00003 0.00016 0.00019 0.00001 0.00003 -0.00010 -0.00009 0.00003 0.00017 0.00015 0.00029 -0.00036 -0.00028 -0.00048 -0.00039 -0.00001 0.00004 -0.00015 -0.00010 0.00009 0.00021 0.00024 0.00036 -0.00050 -0.00048 -0.00065 -0.00063 -0.00007 -0.00009 -0.00008 -0.00011 -0.00008 -0.00009 -0.00013 -0.00014 -0.00003 -0.00007 -0.00016 -0.00021 -0.00008 -0.00011 -0.00020 -0.00023 0.00007 0.00005 0.00009 0.00007 0.00009 0.00010 0.00010 0.00011 -0.00002 0.00000 0.00002 0.00004 -0.00001 -0.00002 0.00002 0.00001 0.00017 -0.00001 -0.00017 0.00000 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 -0.00002 0.00003 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00002 -0.00008 -0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00002 0.00000 0.00002 -0.00002 0.00000 0.00003 -0.00003 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00005 -0.00004 0.00000 0.00005 -0.00006 -0.00011 0.00041 0.00031 -0.00030 -0.00026 -0.00001 -0.00002 0.00000 0.00000 0.00003 -0.00006 0.00001 -0.00007 -0.00012 -0.00022 -0.00010 -0.00021 0.00003 0.00000 0.00007 0.00003 -0.00009 -0.00023 -0.00013 -0.00027 -0.00068 -0.00064 -0.00064 -0.00060 0.00003 0.00005 0.00003 0.00006 0.00004 0.00002 0.00007 0.00006 -0.00006 0.00003 0.00003 0.00011 0.00008 0.00005 0.00022 0.00019 -0.00006 0.00000 -0.00009 -0.00002 -0.00005 -0.00002 -0.00004 -0.00001 0.00008 0.00001 -0.00001 -0.00008 -0.00001 -0.00003 0.00002 -0.00001 0.00025 0.00000 -0.00064 -0.00002 0.00005 -0.00005 0.00001 0.00002 -0.00002 0.00000 0.00009 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00015 0.00009 0.00002 0.00004 -0.00006 0.00000 -0.00003 0.00004 -0.00001 0.00004 -0.00003 0.00001 0.00001 -0.00002 -0.00002 0.00003 -0.00001 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00005 -0.00006 0.00001 0.00017 -0.00003 -0.00014 -0.00013 0.00031 0.00028 -0.00014 -0.00007 0.00000 0.00002 -0.00010 -0.00009 0.00006 0.00011 0.00017 0.00021 -0.00048 -0.00050 -0.00058 -0.00060 0.00003 0.00004 -0.00008 -0.00007 0.00000 -0.00003 0.00011 0.00009 -0.00118 -0.00112 -0.00130 -0.00124 -0.00004 -0.00003 -0.00005 -0.00005 -0.00004 -0.00007 -0.00006 -0.00009 -0.00009 -0.00005 -0.00014 -0.00009 0.00000 -0.00006 0.00002 -0.00004 0.00001 0.00005 0.00001 0.00005 0.00003 0.00007 0.00006 0.00010 0.00005 0.00001 0.00001 -0.00004 -0.00001 -0.00005 0.00005 0.00001 4.29389 3.61104 3.58858 2.36175 2.36100 2.69010 2.68063 2.79816 2.68992 2.68523 2.81904 2.66170 2.06943 2.66151 2.06887 2.66614 2.06995 2.66505 2.07062 2.67650 2.06952 2.67597 2.06953 2.67319 2.06938 2.67352 2.06909 2.07061 2.07029 1.93432 1.79662 2.09730 2.05202 2.13260 2.08831 2.04699 2.14788 2.09179 2.08059 2.11079 2.09592 2.07215 2.11511 2.08644 2.09511 2.10034 2.09399 2.09894 2.08997 2.09401 2.09280 2.09637 2.09551 2.09244 2.09523 2.10028 2.08733 2.09555 2.09746 2.09098 2.09471 2.09617 2.09301 2.09396 2.09511 2.09450 2.09355 1.97016 2.11805 2.19493 2.12847 1.97981 2.17415 1.78751 2.65973 -0.49201 -0.29431 2.88726 0.02779 -3.11883 3.11661 -0.03001 -0.01193 3.07511 -3.09824 -0.01120 2.60908 -0.54403 -0.58643 2.54365 0.01074 -3.12889 -3.13448 0.00907 -0.01215 3.10365 3.13329 -0.03410 2.88044 -0.21995 -0.26491 2.91788 -0.02002 3.12716 3.12668 -0.00932 -0.00223 3.14070 3.13735 -0.00290 -0.01161 3.12249 -3.09848 0.03562 0.00508 3.13697 -3.11086 0.02104 -0.00342 -3.13489 3.13257 0.00110 -0.00492 -3.13945 3.13533 0.00081 0.01940 -3.13232 -3.11467 0.01680 0.00349 3.13802 -3.12838 0.00615 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000087 0.000011 0.003997 0.001038 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.619611e-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 1 1 2 3 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 2 17 18 17 18 7 9 17 8 10 18 11 19 12 20 13 21 14 22 15 23 16 24 15 25 16 26 27 28 2.2721 1.9109 1.8993 1.2498 1.2494 1.4236 1.4185 1.4807 1.4235 1.421 1.4917 1.4085 1.0951 1.4084 1.0948 1.4109 1.0954 1.4103 1.0957 1.4164 1.0951 1.4161 1.0951 1.4146 1.0951 1.4148 1.0949 1.0957 1.0956 -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 2 1 7 7 9 8 8 10 5 5 11 6 6 12 5 5 13 6 6 14 7 7 15 8 8 16 9 9 15 10 10 16 11 11 13 12 12 14 1 1 3 2 2 4 1 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 17 18 9 17 17 10 18 18 11 19 19 12 20 20 13 21 21 14 22 22 15 23 23 16 24 24 15 25 25 16 26 26 13 27 27 14 28 28 3 5 5 4 6 6 110.8367 102.9338 120.165 117.5703 122.1927 119.6515 117.2856 123.0626 119.8512 119.2069 120.9413 120.0868 118.7251 121.188 119.5452 120.0388 120.3415 119.9775 120.2593 119.7468 119.978 119.9087 120.1125 120.0643 119.888 120.0477 120.3368 119.5956 120.0662 120.1747 119.8048 120.0182 120.1015 119.9206 119.9754 120.0415 120.0056 119.9517 112.8787 121.3588 125.7597 121.9424 113.4364 124.578 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 2 2 1 1 9 9 17 17 7 7 17 17 7 7 9 9 10 10 18 18 8 8 18 18 8 8 10 10 5 5 19 19 6 6 20 20 5 5 21 21 6 6 22 22 7 7 23 23 8 8 24 24 9 9 25 25 10 10 26 1 1 1 2 2 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 2 17 17 18 18 7 7 7 7 9 9 9 9 17 17 17 17 8 8 8 8 10 10 10 10 18 18 18 18 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 18 3 5 4 6 11 19 11 19 13 21 13 21 1 3 1 3 12 20 12 20 14 22 14 22 2 4 2 4 15 23 15 23 16 24 16 24 15 25 15 25 16 26 16 26 13 27 13 27 14 28 14 28 11 27 11 27 12 28 12 102.4245 152.3736 -28.2063 -16.855 165.432 1.592 -178.6966 178.5742 -1.7145 -0.687 176.1846 -177.5257 -0.6541 149.5166 -31.1418 -33.5667 145.7749 0.6138 -179.2747 -179.5879 0.5237 -0.6961 177.8274 179.5178 -1.9587 165.1051 -12.5379 -15.104 167.253 -1.1449 179.1752 179.1488 -0.5311 -0.1252 179.9531 179.7605 -0.1612 -0.66 178.9082 -177.522 2.0462 0.2911 179.7386 -178.24 1.2075 -0.1964 -179.6191 179.4828 0.0601 -0.2838 -179.8812 179.6378 0.0404 1.1083 -179.4693 -178.4579 0.9646 0.2007 179.7983 -179.2456 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 264.2785999999998 AuxInfo=1/0/N:15,16,11,13,12,14,7,9,8,10,5,6,17,18,3,4,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.1,16.1/rA:28SSO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:s1;;;;;s5;s6;s5;s6;s7;s8;s9;s10;s11s13;s12s14;s1s3s5;s2s4s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.056434 0.000000 2.606874 3.558184 0.000000 3.244657 2.606561 5.329128 0.000000 2.793345 3.721795 2.361143 4.274166 0.000000 4.056477 2.793337 5.051410 2.361283 3.951900 0.000000 4.023469 4.539420 2.876000 5.198814 1.394987 4.246606 0.000000 4.849939 3.999638 5.775065 2.844999 4.151838 1.379260 4.308223 0.000000 3.130376 4.240423 3.559384 3.954741 1.394904 4.146294 2.415991 4.020482 0.000000 4.713295 3.099510 5.241043 3.534409 4.598325 1.379348 4.615282 2.416069 5.123556 0.000000 5.154514 5.611415 4.249857 5.758186 2.416209 4.692814 1.394877 4.337001 2.789862 5.153752 0.000000 6.064314 5.127278 6.589268 4.218464 4.953758 2.388570 4.727516 1.394888 4.938889 2.789854 4.473419 0.000000 4.492145 5.372395 4.739022 4.665722 2.416026 4.602250 2.789640 4.051320 1.394863 5.613501 2.416005 4.696274 0.000000 5.955550 4.460763 6.126621 4.710899 5.333490 2.388508 5.008912 2.789698 5.871837 1.394849 5.269035 2.415988 6.095276 0.000000 5.344507 5.967857 5.015309 5.525161 2.789790 4.857546 2.415749 4.211395 2.416058 5.627241 1.394666 4.456945 1.394994 5.813239 0.000000 6.538283 5.314115 6.746197 4.984363 5.490335 2.757955 5.061004 2.415836 5.792153 2.416122 4.948525 1.394666 5.694171 1.395046 5.281342 0.000000 1.775963 2.946433 1.241102 4.249019 1.454169 4.199230 2.467615 4.811751 2.467680 4.672768 3.746729 5.757724 3.746679 5.642061 4.243959 6.123033 0.000000 2.931982 1.760464 4.588594 1.224474 3.755043 1.485986 4.501086 2.467490 3.832343 2.467698 5.196529 3.746596 4.629357 3.746646 5.252543 4.243941 3.639251 0.000000 4.357480 4.660023 2.657486 5.776898 2.165563 4.586028 1.086960 4.856277 3.407725 4.640477 2.143945 5.157192 3.876470 4.954513 3.393825 5.203759 2.701949 4.907593 0.000000 4.814584 4.334632 5.999621 2.625438 4.135375 2.159642 4.495863 1.085847 3.640952 3.405071 4.413519 2.145857 3.538777 3.875471 3.954056 3.394665 4.903156 2.696895 5.234985 0.000000 2.785051 4.164698 3.882554 3.641690 2.179131 4.450516 3.415577 4.416600 1.085926 5.544219 3.874913 5.518866 2.127747 6.456704 3.383097 6.445797 2.725927 3.794839 4.329239 3.888156 0.000000 4.607271 2.755319 5.092310 3.860542 4.945539 2.174284 5.044884 3.413616 5.626781 1.084661 5.800248 3.873637 6.312916 2.128051 6.390856 3.382832 4.700226 2.723338 4.907183 4.323699 5.966283 0.000000 6.107744 6.398940 4.936874 6.646254 3.400460 5.300786 2.154218 4.902492 3.875925 5.556585 1.086064 4.743322 3.400170 5.416653 2.153848 5.015178 4.619786 5.999676 2.464806 5.108610 4.960909 6.213553 0.000000 6.829782 6.081963 7.336340 4.906256 5.482494 3.375718 5.191543 2.154139 5.278904 3.876014 4.653568 1.086161 4.750863 3.400329 4.411954 2.154030 6.461716 4.619588 5.723722 2.468383 5.877722 4.959734 4.840530 0.000000 5.094559 6.026104 5.673621 4.895341 3.400445 5.162383 3.875704 4.451930 2.154434 6.303557 3.399954 5.117162 1.086070 6.789661 2.153887 6.270870 4.620038 5.111618 4.962523 3.710599 2.441311 7.050516 4.296716 5.010851 0.000000 6.660631 5.063930 6.590468 5.647048 6.088346 3.375968 5.647489 3.875839 6.772059 2.154557 5.959091 3.399961 7.034053 1.086154 6.655961 2.153902 6.282616 4.620170 5.402808 4.961608 7.387395 2.442909 5.972611 4.296903 7.783154 0.000000 6.391845 6.949644 6.081577 6.285596 3.875912 5.559770 3.400041 4.705198 3.400263 6.322297 2.153954 4.717357 2.154178 6.331299 1.086121 5.587998 5.330081 6.086846 4.287980 4.390037 4.273364 7.171572 2.480660 4.421623 2.480481 7.164355 0.000000 7.568459 6.361091 7.587194 6.050295 6.328065 3.844029 5.725356 3.400100 6.646087 3.400263 5.444277 2.153976 6.405579 2.154176 5.810834 1.086073 7.035006 5.330014 5.800146 4.289595 7.368134 4.273466 5.307889 2.480938 6.963829 2.480386 5.960800 0.000000 0.4246224 0.3562091 0.2530899 -10.01520 -9.93917 -9.93438 -9.92979 -9.92914 -9.92910 -9.92614 -9.92558 -9.92506 -9.92472 -9.92362 -9.92234 -9.92228 -7.72752 -7.72155 -5.75185 -5.74629 -5.74466 -5.73898 -5.73502 -5.72830 -1.00148 -0.99405 -0.81727 -0.81425 -0.79463 -0.73114 -0.71879 -0.70604 -0.70389 -0.67463 -0.60454 -0.58790 -0.57458 -0.57023 -0.53050 -0.51655 -0.48596 -0.46367 -0.44980 -0.43547 -0.42987 -0.42337 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0.93935 0.94774 0.97058 0.98513 1.00552 1.03583 1.04650 1.04792 1.10130 1.11459 1.12889 1.16087 1.17699 1.23939 1.27125 1.31929 1.33284 1.48618 1.50022 1.63594 1.66792 4.96037 5.09979 5.13131 5.15172 5.16836 5.33766 7.41262 7.44425 22.25518 22.27050 22.47096 22.49417 22.53690 22.54509 22.56123 22.56290 22.64520 22.65060 22.66625 22.67413 22.77374 22.78601 41.51047 41.52917 191.65831 191.71074 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 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 -88.12163 -88.11573 -18.78630 -18.78272 -10.01789 -10.01520 -9.93917 -9.93438 -9.92979 -9.92914 -9.92910 -9.92614 -9.92558 -9.92506 -9.92472 -9.92362 -9.92234 -9.92228 -7.72752 -7.72155 -5.75185 -5.74629 -5.74466 -5.73898 -5.73502 -5.72830 -1.00148 -0.99405 -0.81727 -0.81425 -0.79463 -0.73114 -0.71879 -0.70604 -0.70389 -0.67463 -0.60454 -0.58790 -0.57458 -0.57023 -0.53050 -0.51655 -0.48596 -0.46367 -0.44980 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4.279062 7.737725 2.453550 8.821429 1.408411 6.624129 2.832566 8.911324 0.000000 4.741861 4.522230 4.827899 4.156344 2.444692 5.290562 2.829607 5.637985 1.410865 6.198809 2.452922 6.762458 0.000000 6.610894 4.488750 8.977849 4.874899 7.667064 2.451660 8.666159 2.829924 6.891783 1.410284 8.924639 2.452090 7.235219 0.000000 5.587100 5.463789 5.106139 5.517202 2.824906 6.504057 2.446130 6.913171 2.451061 7.260348 1.416351 7.958812 1.414593 8.261062 0.000000 7.420730 5.411584 9.752874 5.106969 8.271798 2.831419 9.294514 2.446862 7.301298 2.448723 9.422576 1.416065 7.484265 1.414773 8.577190 0.000000 1.910884 3.450022 1.249792 4.259922 1.480714 5.809015 2.484002 6.774160 2.538269 6.453306 3.783797 8.099527 3.818110 7.834791 4.304282 8.566284 0.000000 3.271347 1.899334 5.562406 1.249361 4.378274 1.491724 5.657936 2.489640 3.595495 2.560701 6.194208 3.793258 4.407372 3.840572 5.662695 4.321857 4.409358 0.000000 4.461721 5.335004 2.678779 6.374242 2.178806 7.610693 1.095099 8.506322 3.448861 8.127167 2.183865 9.720217 3.924495 9.391583 3.445334 10.120615 2.667431 6.409726 0.000000 5.748797 4.507516 7.792492 2.536790 6.259632 2.173191 7.444382 1.094798 5.049919 3.442959 7.599852 2.186131 5.291950 3.924524 6.635922 3.447126 6.625784 2.658755 8.379732 0.000000 2.981834 3.083402 3.923890 2.259738 2.183498 4.025464 3.455010 4.560696 1.095366 5.088835 3.932190 5.903574 2.179841 6.319792 3.444663 6.666209 2.772562 2.758604 4.350510 4.187101 0.000000 4.756019 2.622839 7.123076 4.034640 6.140337 2.188369 7.151863 3.454578 5.684931 1.095734 7.666018 3.927977 6.339250 2.173243 7.298524 3.439415 6.068776 2.803687 7.724320 4.349238 5.185019 0.000000 6.313170 6.545890 5.017203 7.202139 3.444106 8.186571 2.172898 8.812141 3.932793 8.751750 1.095143 9.869733 3.445405 9.815876 2.182148 10.332640 4.655893 7.245116 2.517657 8.631274 5.027269 8.560375 0.000000 7.926897 6.262996 10.101493 4.939814 8.465506 3.445899 9.534137 2.172595 7.260087 3.927707 9.531204 1.095149 7.274157 3.444396 8.474838 2.181198 8.899765 4.661636 10.480472 2.521104 6.530963 5.023061 10.480611 0.000000 5.359024 4.881938 5.766613 4.033176 3.436293 5.027479 3.924489 5.107017 2.171587 6.035811 3.445192 6.147884 1.095071 6.936270 2.180006 6.986338 4.705075 4.354222 5.019277 4.667038 2.505259 6.362579 4.350283 6.533025 0.000000 7.219668 5.057372 9.571384 5.836968 8.352514 3.443276 9.280641 3.924805 7.691204 2.173193 9.556507 3.444161 8.043339 1.094918 8.976580 2.179528 8.469861 4.729636 9.937168 5.019386 7.189849 2.498258 10.394086 4.348930 7.811548 0.000000 6.648349 6.359744 6.180116 6.293823 3.920623 7.112259 3.437872 7.375851 3.442212 7.851876 2.180563 8.302806 2.179570 8.726737 1.095722 8.933287 5.399905 6.429454 4.351713 7.083896 4.348223 7.972283 2.512331 8.725305 2.510727 9.434421 0.000000 8.502688 6.464267 10.833567 6.180108 9.319235 3.926970 10.301531 3.438746 8.333705 3.440088 10.367765 2.181080 8.436227 2.179337 9.485749 1.095552 9.644699 5.417289 11.133409 4.354379 7.724666 4.341711 11.245175 2.512297 7.888523 2.509516 9.768627 0.000000 0.6126762 0.1863970 0.1591072 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= 209 209 209 209 209 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 9316 NPrTT= 46766 LenC2= 7916 LenP2D= 24752. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 1.04D-03 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 206 206 206 206 206 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1484.57675045104 -1483.88516773747 0.691582713576 -1484.64058000831 -0.755412270841 -1484.92196682295 -0.281386814645 -1484.93142091592 -0.009454092972 -1484.94331044205 -0.011889526129 -1484.94497659838 -0.001666156325 -1484.94558594084 -0.000609342462 -1484.94567426960 -0.000088328758 -1484.94568165870 -0.000007389103 -1484.94562490521 0.000056753491 -1484.94562535635 -0.000000451141 -1484.94562529905 0.000000057295 -1484.94562574274 -0.000000443688 -1484.94562575476 -0.000000012023 -1484.94562575650 -0.000000001738 -1484.94562575661 -0.000000000106 -1484.94562575662 -0.000000000013 -1484.94562575667 -0.000000000047 -1484.94562576 19 1.481054146891e+03 -6.509368389511e+03 2.037390483437e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904980. IVT= 161166 IEndB= 161166 NGot= 939524096 MDV= 664728165 LenX= 664728165 LenY= 664681068 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.96705737e-01 2.30258734e+00 1.19841226e-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 26 27 28 16 16 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.054559932 -0.038355659 -0.059754982 -0.038305841 -0.041540083 0.063596945 0.009851334 -0.002676512 0.022129763 0.007451773 -0.003088450 -0.047182328 -0.003056492 -0.006803748 -0.007820127 0.020620839 -0.035525436 -0.004509629 -0.000506393 0.009731417 0.016897203 -0.003106823 0.022650390 -0.016381601 0.000525339 0.002737784 -0.019719761 -0.014898105 0.001804382 0.025598577 -0.001847560 0.004688064 0.009457487 0.000549816 0.009793844 -0.007514978 0.002052155 0.001939602 -0.009954370 -0.006943855 -0.002735834 0.011200610 -0.001936778 0.012239801 -0.005135954 -0.006816781 0.010015226 0.005549859 0.010649673 0.021437683 0.033279643 -0.029361547 0.036610946 -0.010884908 0.000839479 -0.004928872 0.004413391 0.003559463 -0.003828700 -0.004863114 -0.000561985 -0.008001945 -0.000799852 0.004991923 -0.007176592 0.001160484 -0.001520515 0.004041543 0.004363352 -0.000219419 0.005402317 -0.003128622 0.000901517 0.000998774 -0.006026502 -0.003096639 -0.000712531 0.005394247 -0.001035019 0.006274855 -0.002043882 -0.003339491 0.005007732 0.002679051 0.063596945 0.018195149 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1485.00967512915 -1485.00970272054 -0.000027591396 -1485.00970213557 0.000000584970 -1485.00970285715 -0.000000721576 -1485.00970289491 -0.000000037758 -1485.00970291881 -0.000000023904 -1485.00970291958 -0.000000000769 -1485.00970291960 -0.000000000023 -1485.00970291964 -0.000000000043 -1485.00970292 9 1.479346728774e+03 -6.282909738099e+03 1.925315785327e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904980. IVT= 161166 IEndB= 161166 NGot= 939524096 MDV= 664728165 LenX= 664728165 LenY= 664681068 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= 23436 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 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 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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 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 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 26 H 1S 2S 27 H 1S 2S 28 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 1 S 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 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 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|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 0.74122 1.22707 0.98105 1.00547 1.11349 0.87268 1.78648 1.79530 1.80838 0.21299 0.21214 0.20954 0.53657 0.64314 0.82249 0.38742 0.66907 0.89888 0.74118 1.22713 0.98042 1.00616 1.09248 0.93504 1.79195 1.80320 1.79613 0.21243 0.21061 0.21168 0.60180 0.75053 0.65952 0.57633 0.81276 0.61249 1.13259 0.85907 0.98416 0.86854 1.10924 1.22484 1.01690 0.25308 0.33828 0.35208 1.13255 0.85910 0.97838 0.86934 1.23338 1.03685 1.09381 0.36817 0.36681 0.23036 1.17435 0.81400 0.75659 0.40118 0.89031 0.87448 0.84717 -0.05452 -0.20080 0.05201 1.17437 0.81394 0.75663 0.42186 0.86224 0.82132 0.91947 -0.14662 0.13144 -0.17887 1.17442 0.81403 0.75774 0.55311 0.86098 0.92355 0.81495 0.16539 0.08209 0.20671 1.17442 0.81401 0.75729 0.55841 0.90214 0.77113 0.92604 0.11026 0.18052 0.15971 1.17442 0.81394 0.75890 0.56503 0.86019 0.93031 0.81099 0.14206 0.09837 0.17334 1.17441 0.81402 0.75607 0.56169 0.90111 0.78973 0.91235 0.05865 0.21891 0.11856 1.17441 0.81416 0.75641 0.52488 0.87169 0.91897 0.81588 0.14729 0.02572 0.16878 1.17442 0.81415 0.75688 0.52549 0.89613 0.79133 0.91826 0.03423 0.21708 0.08690 1.17441 0.81415 0.75722 0.52117 0.86748 0.91515 0.82426 0.15213 0.00806 0.19885 1.17441 0.81413 0.75673 0.52423 0.89580 0.78566 0.92433 0.04524 0.17949 0.12470 1.17445 0.81415 0.76049 0.52960 0.85030 0.94292 0.79757 0.06316 0.14770 0.13933 1.17445 0.81414 0.76104 0.52924 0.91751 0.77331 0.89940 0.16020 0.19802 -0.00970 1.17473 0.81375 0.78392 0.63947 0.82972 0.90904 0.69493 0.06245 0.12485 0.21561 1.17470 0.81375 0.78030 0.60976 0.88041 0.71892 0.84182 0.10482 0.19556 0.10343 0.51193 0.22293 0.51059 0.21643 0.50786 0.18653 0.51161 0.23559 0.51477 0.24805 0.51454 0.24673 0.51488 0.24655 0.51448 0.24736 0.51507 0.24952 0.51466 0.24677 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 S S O O C C C C C C C C C C C C C C H H H H H H H H H H 0.076635 -0.021832 -0.138795 -0.168751 0.445244 0.424213 -0.352967 -0.353932 -0.327549 -0.305496 -0.218193 -0.214883 -0.232873 -0.224733 -0.219660 -0.217620 -0.248477 -0.223466 0.265139 0.272974 0.305608 0.252794 0.237181 0.238729 0.238564 0.238161 0.235412 0.238574 0.00000 -1.65653024e+00 2.02894776e+00 2.26738711e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.2105 5.1571 0.5763 6.6825 -101.8435 -119.8241 -116.7404 9.9513 0.6965 -2.6931 10.9591 -7.0214 -3.9377 9.9513 0.6965 -2.6931 -174.0146 82.5637 -47.7245 -7.6030 100.6769 8.4458 -33.7888 19.8591 -27.1571 23.1468 -6190.0709 -1663.3269 -678.6437 19.1374 -125.6030 94.3583 150.0166 -177.4158 124.1822 -1430.3089 -1135.7288 -416.7827 76.6958 -59.2918 -33.5958 0 -1485.0097029 8.295E-9 1.888E-5 8.1478528,-5.2202521,-2.9276007,7.3985633,0.5178623,-2.0022629 C01 [X(C14H10O2S2)] -1.6565302 2.0289478 0.2267387 @ 0.000029442 -0.000042646 -0.000020344 -0.000078682 0.000052722 -0.000052185 0.000003555 0.000008343 -0.000011634 -0.000005544 0.000002910 -0.000014209 0.000007538 0.000013082 0.000004167 -0.000022986 0.000003185 0.000000156 -0.000010122 -0.000010061 -0.000004664 0.000004045 -0.000004196 0.000008162 -0.000002341 -0.000000832 -0.000001959 0.000005380 -0.000001736 -0.000002276 -0.000001906 0.000006220 -0.000004786 -0.000001558 -0.000001865 0.000000605 0.000002348 -0.000001334 -0.000004170 0.000000673 0.000000646 -0.000000944 -0.000000983 0.000000348 0.000004216 0.000001053 -0.000001532 0.000004341 0.000006540 -0.000000233 0.000002404 0.000072597 -0.000021657 0.000086110 0.000001500 0.000004476 -0.000003212 -0.000003240 0.000002045 0.000001590 -0.000003160 0.000002376 -0.000000798 -0.000002951 -0.000003013 -0.000000782 -0.000000450 -0.000000062 -0.000001994 0.000000096 -0.000000885 0.000004232 -0.000001924 0.000000942 0.000001150 0.000002073 -0.000002313 0.000002959 -0.000001281 -0.000000110 -0.000001130 0.000000288 -0.000004818 0.000004997 264.2785999999998 AuxInfo=1/0/N:15,16,11,13,12,14,7,9,8,10,5,6,17,18,3,4,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.1,16.1/rA:28SSO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:s1;;;;;s5;s6;s5;s6;s7;s8;s9;s10;s11s13;s12s14;s1s3s5;s2s4s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000012569 EM64L-G09RevD.01 21-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C14H10O2S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 264.2785999999998 0 1 AuxInfo=1/0/N:15,16,11,13,12,14,7,9,8,10,5,6,17,18,3,4,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.1,16.1/rA:28SSO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:s1;;;;;s5;s6;s5;s6;s7;s8;s9;s10;s11s13;s12s14;s1s3s5;s2s4s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4732.inp" -scrdir="/scratch/" chk=000012569-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 000012569 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 32 32 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 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 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000117 0.000040 0.103226 0.032675 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.011681e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1393.2375846165 216 496 216 71 71 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 28 28 28 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 0 264.2785999999998 AuxInfo=1/0/N:15,16,11,13,12,14,7,9,8,10,5,6,17,18,3,4,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.1,16.1/rA:28SSO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:s1;;;;;s5;s6;s5;s6;s7;s8;s9;s10;s11s13;s12s14;s1s3s5;s2s4s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.272096 0.000000 2.659030 4.521035 0.000000 3.309392 2.771150 5.358102 0.000000 2.964604 3.681477 2.432571 4.220955 0.000000 4.653059 2.843674 6.981196 2.429310 5.650858 0.000000 4.198337 4.813834 2.943953 5.578113 1.423564 6.820615 0.000000 5.755005 4.160099 7.963792 2.873913 6.459382 1.423454 7.615415 0.000000 3.358254 3.502307 3.644846 3.305868 1.418524 4.767276 2.463367 5.353812 0.000000 5.201054 3.095564 7.582862 3.704385 6.373745 1.420963 7.434137 2.459002 5.682195 0.000000 5.364676 5.587603 4.328917 6.112549 2.450816 7.182199 1.408507 7.804768 2.837653 7.820059 0.000000 7.052724 5.276956 9.299920 4.279061 7.737724 2.453549 8.821428 1.408411 6.624129 2.832566 8.911324 0.000000 4.741861 4.522230 4.827899 4.156344 2.444693 5.290562 2.829608 5.637985 1.410866 6.198809 2.452923 6.762458 0.000000 6.610893 4.488750 8.977848 4.874899 7.667064 2.451660 8.666158 2.829924 6.891783 1.410283 8.924639 2.452090 7.235219 0.000000 5.587099 5.463788 5.106138 5.517202 2.824905 6.504057 2.446130 6.913171 2.451061 7.260348 1.416351 7.958811 1.414593 8.261061 0.000000 7.420730 5.411584 9.752874 5.106969 8.271797 2.831419 9.294513 2.446862 7.301298 2.448722 9.422576 1.416064 7.484264 1.414774 8.577189 0.000000 1.910883 3.450021 1.249792 4.259922 1.480714 5.809015 2.484002 6.774159 2.538268 6.453306 3.783797 8.099527 3.818110 7.834791 4.304281 8.566283 0.000000 3.271347 1.899334 5.562405 1.249360 4.378273 1.491725 5.657935 2.489639 3.595495 2.560702 6.194208 3.793258 4.407372 3.840572 5.662695 4.321856 4.409357 0.000000 4.461722 5.335003 2.678779 6.374242 2.178806 7.610693 1.095098 8.506321 3.448861 8.127167 2.183865 9.720216 3.924496 9.391582 3.445333 10.120614 2.667432 6.409726 0.000000 5.748797 4.507515 7.792491 2.536790 6.259632 2.173191 7.444381 1.094797 5.049920 3.442959 7.599852 2.186131 5.291949 3.924524 6.635921 3.447125 6.625783 2.658754 8.379732 0.000000 2.981835 3.083402 3.923889 2.259738 2.183497 4.025465 3.455009 4.560696 1.095365 5.088835 3.932190 5.903574 2.179841 6.319793 3.444662 6.666209 2.772562 2.758604 4.350510 4.187101 0.000000 4.756020 2.622840 7.123076 4.034640 6.140337 2.188369 7.151863 3.454578 5.684931 1.095735 7.666018 3.927977 6.339250 2.173243 7.298524 3.439415 6.068776 2.803688 7.724320 4.349238 5.185020 0.000000 6.313170 6.545890 5.017202 7.202140 3.444106 8.186571 2.172898 8.812141 3.932793 8.751750 1.095143 9.869733 3.445406 9.815876 2.182148 10.332639 4.655893 7.245115 2.517657 8.631274 5.027268 8.560375 0.000000 7.926897 6.262996 10.101492 4.939814 8.465506 3.445900 9.534137 2.172596 7.260088 3.927707 9.531204 1.095150 7.274156 3.444396 8.474838 2.181198 8.899765 4.661636 10.480472 2.521104 6.530963 5.023061 10.480611 0.000000 5.359024 4.881938 5.766613 4.033177 3.436294 5.027480 3.924489 5.107017 2.171588 6.035812 3.445193 6.147883 1.095071 6.936270 2.180007 6.986337 4.705076 4.354222 5.019278 4.667038 2.505259 6.362579 4.350283 6.533025 0.000000 7.219668 5.057373 9.571384 5.836969 8.352514 3.443275 9.280641 3.924806 7.691205 2.173194 9.556508 3.444162 8.043339 1.094918 8.976580 2.179528 8.469861 4.729637 9.937168 5.019386 7.189849 2.498258 10.394086 4.348931 7.811549 0.000000 6.648349 6.359743 6.180115 6.293823 3.920622 7.112258 3.437872 7.375851 3.442212 7.851875 2.180563 8.302805 2.179569 8.726737 1.095722 8.933286 5.399905 6.429453 4.351712 7.083896 4.348222 7.972282 2.512331 8.725305 2.510726 9.434421 0.000000 8.502688 6.464268 10.833567 6.180109 9.319236 3.926970 10.301531 3.438747 8.333706 3.440089 10.367766 2.181081 8.436227 2.179338 9.485749 1.095553 9.644699 5.417290 11.133409 4.354380 7.724667 4.341712 11.245175 2.512298 7.888523 2.509516 9.768627 0.000000 C14H10O2S2 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 0 264.2785999999998 AuxInfo=1/0/N:15,16,11,13,12,14,7,9,8,10,5,6,17,18,3,4,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.1,16.1/rA:28SSO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:s1;;;;;s5;s6;s5;s6;s7;s8;s9;s10;s11s13;s12s14;s1s3s5;s2s4s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6126763 0.1863971 0.1591073 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= 9316 NPrTT= 46766 LenC2= 7916 LenP2D= 24752. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 1.04D-03 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 206 206 206 206 206 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1484.62214824849 -1483.61979869420 1.002349554297 -1484.56239082120 -0.942592127001 -1484.99343902399 -0.431048202796 -1484.98758109810 0.005857925893 -1484.99152944185 -0.003948343750 -1485.00879602328 -0.017266581424 -1485.00946429290 -0.000668269622 -1485.00951022584 -0.000045932945 -1485.00951755340 -0.000007327556 -1485.00969165789 -0.000174104496 -1485.00969076209 0.000000895803 -1485.00969190332 -0.000001141224 -1485.00969197628 -0.000000072969 -1485.00969210526 -0.000000128979 -1485.00969211028 -0.000000005019 -1485.00969211132 -0.000000001038 -1485.00969211139 -0.000000000068 -1485.00969211141 -0.000000000019 -1485.00969211 19 1.479346965527e+03 -6.282910156341e+03 1.925315914087e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=279905332. IVT= 161518 IEndB= 161518 NGot= 939524096 MDV= 664727813 LenX= 664727813 LenY= 664680716 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= 23436 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 939523596 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=279752396. 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.18D-14 1.15D-09 XBig12= 7.42D+02 1.06D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.18D-14 1.15D-09 XBig12= 4.53D+02 4.93D+00. 84 vectors produced by pass 2 Test12= 1.18D-14 1.15D-09 XBig12= 1.70D+00 1.58D-01. 84 vectors produced by pass 3 Test12= 1.18D-14 1.15D-09 XBig12= 2.08D-03 4.74D-03. 73 vectors produced by pass 4 Test12= 1.18D-14 1.15D-09 XBig12= 4.71D-07 5.53D-05. 20 vectors produced by pass 5 Test12= 1.18D-14 1.15D-09 XBig12= 4.29D-11 8.92D-07. 3 vectors produced by pass 6 Test12= 1.18D-14 1.15D-09 XBig12= 5.21D-15 9.42D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 432 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 204.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 296.038 27.802 182.278 3.063 9.354 133.936 566.845 103.484 378.464 -8.199 29.462 324.210 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1680.400S 2017-04-21T10:13:07.000+02:00 -88.12609 -88.12328 -18.79182 -18.78967 -10.02814 -10.02648 -9.95073 -9.94184 -9.93859 -9.93729 -9.93542 -9.93388 -9.93342 -9.92934 -9.92920 -9.92570 -9.92561 -9.92417 -7.72540 -7.72198 -5.74955 -5.74736 -5.74317 -5.73944 -5.73526 -5.73116 -0.98921 -0.98835 -0.80718 -0.79887 -0.73821 -0.72016 -0.70617 -0.70240 -0.69439 -0.65369 -0.59838 -0.58611 -0.57130 -0.56399 -0.52182 -0.51117 -0.47590 -0.46241 -0.44455 -0.43058 -0.42429 -0.42157 -0.41038 -0.40372 -0.40125 -0.39906 -0.39233 -0.38458 -0.38181 -0.36812 -0.34415 -0.34037 -0.33758 -0.33237 -0.32749 -0.31698 -0.30715 -0.26467 -0.25673 -0.25398 -0.24819 -0.24529 -0.24328 -0.22690 -0.22604 -0.12677 -0.11267 -0.10004 -0.06368 -0.05506 -0.02890 -0.02700 -0.00425 0.00091 0.08025 0.08462 0.08551 0.09569 0.11106 0.11385 0.12007 0.12538 0.13328 0.14146 0.14379 0.15363 0.18280 0.18839 0.19192 0.20089 0.20547 0.21123 0.22764 0.23828 0.24556 0.25053 0.25382 0.26424 0.26793 0.27236 0.28934 0.29116 0.30902 0.31261 0.32048 0.32955 0.33303 0.34173 0.34618 0.34934 0.35421 0.36043 0.36523 0.36808 0.37292 0.37590 0.37797 0.38602 0.39318 0.39694 0.39777 0.41215 0.41498 0.41818 0.42290 0.42883 0.44033 0.44459 0.45219 0.46258 0.47999 0.48930 0.51440 0.53083 0.54599 0.56262 0.57860 0.58736 0.58907 0.59198 0.59715 0.60250 0.60964 0.62789 0.64113 0.64397 0.66377 0.67016 0.68193 0.69125 0.70036 0.72126 0.73344 0.75012 0.77443 0.77942 0.81330 0.84028 0.85143 0.88248 0.89030 0.90042 0.92159 0.93748 0.94244 0.96440 0.97595 0.98598 1.02213 1.06583 1.08087 1.10356 1.10909 1.14379 1.15802 1.18404 1.23912 1.25868 1.28596 1.36677 1.45295 1.47779 1.60840 1.69363 5.07117 5.10797 5.11900 5.13223 5.19906 5.23635 7.33299 7.40118 22.24926 22.25806 22.46427 22.47896 22.52612 22.53812 22.55586 22.56905 22.63105 22.63658 22.65156 22.66436 22.74381 22.76159 41.49445 41.52265 191.56691 191.63449 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 S S O O C C C C C C C C C C C C C C H H H H H H H H H H 0.076699 -0.021893 -0.138798 -0.168787 0.445302 0.424158 -0.352973 -0.353917 -0.327619 -0.305444 -0.218224 -0.214917 -0.232866 -0.224728 -0.219664 -0.217607 -0.248475 -0.223365 0.265137 0.272970 0.305633 0.252791 0.237195 0.238736 0.238541 0.238156 0.235405 0.238552 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 S S O O C C C C C C C C C C C C C C 0.076699 -0.021893 -0.138798 -0.168787 0.445302 0.424158 -0.087836 -0.080946 -0.021986 -0.052653 0.018971 0.023819 0.005675 0.013428 0.015742 0.020945 -0.248475 -0.223365 0.00000 1.61261260e+00 1.91113300e+00 -8.11785225e-01 2.96037687e+02 2.78020244e+01 1.82278338e+02 3.06260421e+00 9.35402038e+00 1.33935933e+02 -8.0753 -0.0017 -0.0016 0.0014 2.1982 4.7238 17.6681 20.6809 38.1353 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.3915 20.3873 38.0981 57.4455 73.3618 92.1472 115.3548 131.4446 159.8193 173.3856 197.2842 270.0374 303.5560 348.0906 386.3447 394.6888 396.8358 410.0163 426.0850 431.7607 500.0887 515.6869 609.8602 611.0702 625.0940 632.7915 656.4884 662.7940 692.0994 703.3999 783.0133 783.9780 851.1221 856.7036 859.8467 867.5933 945.0275 954.6594 987.1742 988.2308 989.9168 995.5401 1008.4302 1013.7637 1025.1823 1027.2626 1088.6270 1089.8391 1176.3697 1176.5684 1184.5015 1195.0272 1203.2088 1210.0645 1319.5580 1326.3486 1385.8828 1387.6887 1434.6917 1434.7833 1473.9791 1476.2358 1580.0219 1581.1115 1603.6656 1605.6766 1614.6814 1619.8341 3131.8911 3132.9997 3139.3212 3139.8903 3148.4708 3150.8866 3159.5889 3162.8710 3171.1060 3173.2186 5.1440 4.7471 6.7651 7.0207 10.1190 5.4647 12.6631 7.2743 5.9504 5.6566 8.8928 7.4014 9.9627 15.7697 9.8040 4.3878 3.0439 3.1979 4.9025 8.2293 7.3036 9.4357 6.4152 6.4405 5.2230 5.0445 7.8240 7.5524 1.7809 1.8238 1.8524 1.8821 6.7480 1.2626 4.2913 1.4066 1.4142 1.3955 4.9367 4.6343 1.5029 1.4271 1.3408 1.3315 2.2038 2.2012 1.5795 1.6042 1.0616 1.0640 1.4917 1.1514 2.0553 3.9339 1.3144 1.3043 8.4217 9.0136 2.2468 2.2458 2.1528 2.1521 6.3011 6.0889 6.1975 5.8957 11.4621 10.8327 1.0857 1.0859 1.0889 1.0893 1.0927 1.0922 1.0967 1.0962 1.1016 1.1014 0.0009 0.0012 0.0058 0.0137 0.0321 0.0273 0.0993 0.0741 0.0895 0.1002 0.2039 0.3180 0.5409 1.1258 0.8622 0.4027 0.2824 0.3167 0.5244 0.9039 1.0762 1.4784 1.4058 1.4169 1.2024 1.1901 1.9867 1.9547 0.5026 0.5317 0.6691 0.6815 2.8801 0.5460 1.8693 0.6238 0.7441 0.7494 2.8345 2.6666 0.8677 0.8333 0.8033 0.8062 1.3647 1.3686 1.1029 1.1226 0.8656 0.8678 1.2331 0.9688 1.7531 3.3938 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