Gaussian 09 GINC-KIMIK2024 CBGUSER 000220231 EM64L-G09RevD.01 6-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 250.20899999999983 0 1 AuxInfo=1/0/N:17,18,15,16,13,14,11,12,8,9,6,7,10,5,4,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,16.1,17.1/rA:27SO1O1ON2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:s1;s1;;s4;s1;s1;s6;s7;s5s8s9;s6;s7;s8;s9;s11;s12;s13s15;s14s16;s11;s12;s13;s14;s15;s16;s17;s18;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28508.inp" -scrdir="/scratch/" chk=000220231.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 000220231 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 32 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 4 4 5 6 6 7 7 8 8 9 9 11 11 12 12 13 13 14 14 15 15 16 16 17 18 2 3 6 7 5 27 10 8 11 9 12 10 13 10 14 15 19 16 20 17 21 18 22 17 23 18 24 25 26 1.4477 1.4555 1.7419 1.7419 1.3784 1.0212 1.3051 1.4019 1.3935 1.402 1.3929 1.4942 1.4008 1.489 1.4003 1.4009 1.0964 1.4014 1.0962 1.4003 1.0906 1.4004 1.0915 1.3969 1.0893 1.3966 1.0894 1.0912 1.0911 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 6 5 4 1 1 8 1 1 9 6 6 10 7 7 10 5 5 8 6 6 15 7 7 16 8 8 17 9 9 18 11 11 17 12 12 18 13 13 15 14 14 16 1 1 1 1 1 1 4 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 3 6 7 6 7 7 27 10 8 11 11 9 12 12 10 13 13 10 14 14 8 9 9 15 19 19 16 20 20 17 21 21 18 22 22 17 23 23 18 24 24 15 25 25 16 26 26 117.899 109.3003 109.2439 108.5174 108.5918 102.1281 102.6684 115.3021 119.9946 119.8655 120.1386 119.6845 120.0562 120.2556 119.1996 120.0353 120.7568 119.6171 119.9336 120.4454 115.8052 127.5646 116.6291 120.0284 120.1373 119.8319 119.9578 120.2034 119.8364 119.5468 120.294 120.1569 119.612 120.1834 120.201 119.8258 119.9192 120.255 119.8393 119.9029 120.2578 120.4236 119.577 119.9993 120.4002 119.5865 120.0133 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 3 7 7 2 2 3 3 6 6 27 4 4 1 1 11 11 1 1 8 8 1 1 12 12 1 1 9 9 6 6 13 13 6 6 10 10 7 7 14 14 7 7 10 10 6 6 19 19 7 7 20 20 8 8 21 21 9 9 22 22 11 11 23 23 12 12 24 24 1 1 1 1 1 1 1 1 1 1 1 1 4 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 6 6 6 6 6 6 7 7 7 7 7 7 5 10 10 8 8 8 8 11 11 11 11 9 9 9 9 12 12 12 12 10 10 10 10 13 13 13 13 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 18 8 11 8 11 8 11 9 12 9 12 9 12 10 8 9 10 13 10 13 15 19 15 19 10 14 10 14 16 20 16 20 5 9 5 9 17 21 17 21 5 8 5 8 18 22 18 22 17 23 17 23 18 24 18 24 15 25 15 25 16 26 16 26 13 25 13 25 14 26 14 26 -80.9589 98.6133 149.2387 -31.1891 34.6639 -145.7639 80.9138 -98.3804 -149.2704 31.4355 -34.7502 145.9557 174.0361 179.2346 -1.1689 -1.6636 179.3728 178.7653 -0.1982 -179.2743 1.2841 0.2973 -179.1443 1.8696 -178.8453 -178.8377 0.4474 179.0406 -1.5202 -0.2494 179.1897 140.838 -38.8042 -40.2062 140.1517 -0.1508 -179.6055 -179.098 1.4473 -140.8521 38.7415 39.8665 -140.5399 -0.2714 179.035 179.0077 -1.686 -0.0465 179.9218 179.3969 -0.6348 -0.1228 179.9945 -179.564 0.5533 0.4028 -179.6729 179.8583 -0.2174 -0.1004 179.8269 -179.4066 0.5207 -0.3053 179.7708 179.7266 -0.1974 0.2982 -179.6288 -179.8195 0.2534 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 157 162 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 27 27 27 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= 8515 NPrTT= 43769 LenC2= 7787 LenP2D= 25795. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 5.08D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01136 0.01373 0.01595 0.01613 0.01697 0.01827 0.01870 0.02018 0.02082 0.02086 0.02095 0.02099 0.02101 0.02107 0.02111 0.02120 0.02132 0.02134 0.02149 0.02198 0.02279 0.04331 0.08704 0.11762 0.12086 0.12706 0.13803 0.15848 0.15983 0.15998 0.16000 0.16000 0.16001 0.16011 0.16028 0.16790 0.21872 0.21999 0.22176 0.22581 0.22828 0.23732 0.24077 0.24645 0.25487 0.26107 0.30086 0.31891 0.32533 0.34085 0.34109 0.34545 0.34680 0.34724 0.34739 0.34885 0.34887 0.38912 0.40299 0.40956 0.41583 0.41764 0.44314 0.44461 0.44802 0.45283 0.45643 0.45812 0.45856 0.46233 0.46500 0.49365 0.53023 0.71241 0.95198 RFO step: Lambda=-1.20334903D-06. 1 2 3 0.00152002 0.00000109 0.00000000 0.00000103 0.00000074 0.00000074 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 A45 A46 A47 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 3.08663 3.09361 3.55361 3.56730 2.74067 1.87519 2.51022 2.67107 2.64815 2.67994 2.64494 2.83143 2.68721 2.82226 2.69244 2.67003 2.06916 2.67109 2.06947 2.66515 2.06646 2.66692 2.06113 2.67553 2.06834 2.67174 2.06845 2.06939 2.06941 2.08389 1.90417 1.90384 1.91410 1.90570 1.71642 1.78451 1.98182 2.05572 2.05677 2.16923 2.07157 2.03650 2.17408 2.13945 2.03182 2.11099 2.11463 2.02397 2.14134 1.96549 2.23303 2.08294 2.06064 2.09336 2.12918 2.06116 2.09132 2.13065 2.10691 2.06736 2.10886 2.10766 2.07913 2.09637 2.08754 2.09432 2.10132 2.08515 2.09518 2.10285 2.10983 2.08326 2.08992 2.11420 2.07904 2.08993 -1.32683 1.75931 2.64398 -0.55306 0.65598 -2.54106 1.30784 -1.78714 -2.66986 0.51834 -0.67523 2.51297 3.01500 3.09392 0.01668 -0.12631 3.06087 3.07462 -0.02138 -3.06145 0.08420 0.02077 -3.11677 0.15318 -3.07263 -3.03898 0.01839 3.08058 -0.07159 -0.01136 3.11965 2.61842 -0.58139 -0.57078 2.51260 0.00011 3.13167 -3.09669 0.03487 -2.64865 0.56111 0.58293 -2.49051 -0.01116 3.13740 3.04480 -0.08983 0.00136 -3.14005 3.13881 -0.00260 -0.00325 3.14032 -3.13401 0.00956 0.02086 -3.14014 -3.11046 0.01173 -0.00221 -3.13789 3.13235 -0.00333 -0.02160 3.13948 3.11982 -0.00229 0.00977 -3.13777 -3.13381 0.00184 0.00046 0.00024 0.00002 -0.00003 -0.00005 -0.00001 0.00000 0.00019 0.00004 0.00017 0.00008 0.00005 -0.00011 0.00029 -0.00012 -0.00002 0.00001 -0.00007 0.00002 0.00004 0.00001 0.00002 0.00000 -0.00003 0.00002 0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00002 -0.00002 -0.00020 -0.00014 0.00009 0.00001 -0.00011 0.00008 0.00002 -0.00009 -0.00008 0.00002 0.00005 -0.00008 0.00001 0.00007 -0.00005 0.00005 0.00000 0.00004 -0.00006 0.00002 0.00004 -0.00006 0.00002 0.00004 -0.00007 0.00003 0.00005 -0.00004 -0.00001 0.00004 -0.00004 0.00000 0.00002 -0.00002 0.00001 -0.00004 0.00003 0.00001 -0.00003 0.00003 0.00000 0.00004 0.00001 0.00005 0.00003 0.00004 0.00002 -0.00002 -0.00002 0.00001 0.00002 -0.00001 0.00000 0.00002 0.00002 0.00000 -0.00003 -0.00003 -0.00001 -0.00001 0.00002 0.00002 0.00000 0.00001 0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00002 0.00001 0.00000 0.00001 0.00001 0.00003 0.00000 0.00003 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00045 0.00041 -0.00107 -0.00099 -0.00006 -0.00019 -0.00002 0.00013 0.00009 0.00011 0.00008 -0.00007 -0.00006 0.00001 -0.00002 0.00001 0.00000 0.00001 -0.00001 0.00008 0.00001 0.00006 0.00000 0.00006 0.00002 0.00006 0.00002 0.00003 0.00003 0.00010 -0.00028 -0.00023 0.00011 0.00004 0.00030 0.00036 -0.00011 -0.00009 0.00025 -0.00015 -0.00016 0.00028 -0.00012 -0.00019 0.00015 0.00005 -0.00014 0.00012 0.00002 0.00016 -0.00002 -0.00012 0.00004 -0.00004 0.00000 0.00002 -0.00005 0.00003 -0.00005 0.00001 0.00004 -0.00004 -0.00002 0.00007 0.00005 -0.00003 -0.00002 0.00005 -0.00003 -0.00002 -0.00003 0.00003 0.00000 -0.00003 0.00004 -0.00001 0.00045 0.00053 0.00045 0.00053 0.00023 0.00032 -0.00064 -0.00068 -0.00065 -0.00070 -0.00038 -0.00043 -0.00049 0.00022 0.00017 0.00027 0.00010 0.00016 -0.00001 0.00003 -0.00008 0.00013 0.00001 0.00006 0.00000 0.00012 0.00006 -0.00003 0.00006 -0.00008 0.00001 -0.00053 -0.00049 -0.00035 -0.00031 -0.00004 -0.00005 -0.00020 -0.00021 0.00036 0.00030 0.00041 0.00036 -0.00005 -0.00005 -0.00012 -0.00012 -0.00020 -0.00004 -0.00008 0.00008 0.00008 0.00003 -0.00001 -0.00006 -0.00003 -0.00009 -0.00002 -0.00008 0.00006 0.00002 0.00006 0.00003 0.00015 0.00021 0.00000 0.00006 -0.00007 -0.00003 -0.00002 0.00002 0.00078 0.00055 0.00021 0.00004 0.00000 0.00004 0.00004 0.00038 0.00005 0.00038 0.00015 0.00013 -0.00023 0.00092 -0.00026 -0.00004 0.00003 -0.00017 0.00005 0.00006 0.00004 0.00003 0.00002 -0.00009 0.00005 -0.00001 0.00004 -0.00004 -0.00005 0.00017 -0.00003 0.00003 -0.00009 0.00033 -0.00055 -0.00140 -0.00046 0.00012 0.00015 -0.00032 0.00008 0.00015 -0.00023 -0.00040 0.00009 0.00030 -0.00036 -0.00005 0.00036 -0.00028 0.00028 0.00004 0.00011 -0.00033 0.00022 0.00014 -0.00034 0.00019 0.00016 -0.00038 0.00022 0.00023 -0.00023 -0.00001 0.00015 -0.00017 0.00002 0.00005 -0.00011 0.00006 -0.00021 0.00017 0.00003 -0.00014 0.00016 -0.00001 0.00214 0.00121 0.00201 0.00108 0.00193 0.00099 -0.00139 -0.00137 -0.00088 -0.00086 -0.00112 -0.00110 0.00250 -0.00006 -0.00079 -0.00185 -0.00146 -0.00087 -0.00048 0.00097 0.00126 -0.00001 0.00028 0.00037 -0.00020 0.00036 -0.00022 -0.00006 -0.00032 -0.00004 -0.00030 0.00001 0.00068 -0.00041 0.00026 0.00040 0.00014 0.00080 0.00055 0.00098 0.00022 0.00162 0.00086 0.00035 0.00060 -0.00027 -0.00002 0.00058 -0.00040 0.00028 -0.00069 0.00017 0.00039 0.00044 0.00066 0.00015 -0.00011 0.00042 0.00016 -0.00024 0.00029 -0.00050 0.00003 -0.00066 -0.00040 0.00032 0.00059 -0.00003 -0.00056 -0.00025 -0.00079 0.00123 0.00096 -0.00085 -0.00095 -0.00006 -0.00016 0.00002 0.00051 0.00015 0.00049 0.00023 0.00007 -0.00029 0.00093 -0.00028 -0.00003 0.00002 -0.00015 0.00004 0.00014 0.00005 0.00008 0.00002 -0.00002 0.00007 0.00006 0.00007 -0.00002 -0.00002 0.00028 -0.00031 -0.00020 0.00003 0.00036 -0.00026 -0.00104 -0.00057 0.00004 0.00039 -0.00047 -0.00008 0.00043 -0.00035 -0.00059 0.00023 0.00035 -0.00050 0.00007 0.00037 -0.00012 0.00025 -0.00009 0.00015 -0.00037 0.00022 0.00016 -0.00039 0.00022 0.00012 -0.00037 0.00025 0.00019 -0.00025 0.00006 0.00020 -0.00020 0.00000 0.00010 -0.00015 0.00004 -0.00024 0.00020 0.00003 -0.00017 0.00020 -0.00003 0.00259 0.00175 0.00245 0.00161 0.00216 0.00132 -0.00203 -0.00205 -0.00154 -0.00156 -0.00151 -0.00153 0.00201 0.00016 -0.00062 -0.00158 -0.00136 -0.00070 -0.00049 0.00100 0.00118 0.00012 0.00029 0.00043 -0.00021 0.00048 -0.00016 -0.00009 -0.00026 -0.00012 -0.00030 -0.00052 0.00019 -0.00076 -0.00004 0.00036 0.00009 0.00060 0.00033 0.00134 0.00052 0.00203 0.00121 0.00031 0.00055 -0.00039 -0.00014 0.00038 -0.00044 0.00020 -0.00062 0.00025 0.00042 0.00044 0.00061 0.00012 -0.00020 0.00040 0.00007 -0.00019 0.00031 -0.00043 0.00006 -0.00051 -0.00018 0.00032 0.00064 -0.00010 -0.00060 -0.00027 -0.00077 3.08787 3.09457 3.55275 3.56634 2.74061 1.87503 2.51024 2.67158 2.64830 2.68044 2.64517 2.83149 2.68692 2.82319 2.69216 2.67000 2.06919 2.67093 2.06951 2.66528 2.06651 2.66700 2.06115 2.67551 2.06841 2.67180 2.06852 2.06938 2.06939 2.08417 1.90386 1.90364 1.91412 1.90606 1.71616 1.78347 1.98124 2.05576 2.05716 2.16876 2.07149 2.03693 2.17373 2.13886 2.03206 2.11134 2.11413 2.02404 2.14172 1.96537 2.23328 2.08285 2.06080 2.09298 2.12940 2.06132 2.09094 2.13088 2.10703 2.06699 2.10912 2.10785 2.07889 2.09643 2.08774 2.09412 2.10133 2.08525 2.09504 2.10289 2.10960 2.08346 2.08996 2.11403 2.07923 2.08990 -1.32424 1.76106 2.64643 -0.55145 0.65814 -2.53974 1.30581 -1.78919 -2.67139 0.51678 -0.67674 2.51144 3.01701 3.09408 0.01607 -0.12789 3.05951 3.07392 -0.02187 -3.06044 0.08538 0.02089 -3.11648 0.15361 -3.07283 -3.03851 0.01823 3.08049 -0.07185 -0.01148 3.11936 2.61790 -0.58119 -0.57153 2.51256 0.00047 3.13177 -3.09609 0.03521 -2.64731 0.56162 0.58496 -2.48929 -0.01085 3.13795 3.04441 -0.08997 0.00174 -3.14049 3.13902 -0.00322 -0.00300 3.14074 -3.13358 0.01016 0.02099 -3.14034 -3.11006 0.01180 -0.00240 -3.13759 3.13192 -0.00327 -0.02210 3.13929 3.12014 -0.00165 0.00967 -3.13837 -3.13408 0.00107 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000457 0.000066 0.008057 0.001520 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.512724e-06 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 1 1 4 4 5 6 6 7 7 8 8 9 9 11 11 12 12 13 13 14 14 15 15 16 16 17 18 2 3 6 7 5 27 10 8 11 9 12 10 13 10 14 15 19 16 20 17 21 18 22 17 23 18 24 25 26 1.6334 1.6371 1.8805 1.8877 1.4503 0.9923 1.3284 1.4135 1.4013 1.4182 1.3996 1.4983 1.422 1.4935 1.4248 1.4129 1.095 1.4135 1.0951 1.4103 1.0935 1.4113 1.0907 1.4158 1.0945 1.4138 1.0946 1.0951 1.0951 -DE/DX = 0.0005|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0003|-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 = 0.0|-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 2 2 2 3 3 6 5 4 1 1 8 1 1 9 6 6 10 7 7 10 5 5 8 6 6 15 7 7 16 8 8 17 9 9 18 11 11 17 12 12 18 13 13 15 14 14 16 1 1 1 1 1 1 4 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 3 6 7 6 7 7 27 10 8 11 11 9 12 12 10 13 13 10 14 14 8 9 9 15 19 19 16 20 20 17 21 21 18 22 22 17 23 23 18 24 24 15 25 25 16 26 26 119.3981 109.1009 109.0818 109.6698 109.1885 98.3437 102.245 113.5498 117.7844 117.8442 124.288 118.6921 116.683 124.5657 122.5817 116.415 120.9509 121.1594 115.965 122.6898 112.6142 127.9433 119.3434 118.0662 119.9405 121.9928 118.0957 119.824 122.0773 120.7173 118.4511 120.829 120.7601 119.1256 120.1131 119.6072 119.9958 120.397 119.4704 120.0452 120.4843 120.8846 119.3623 119.7438 121.135 119.12 119.7441 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-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 = -0.0001|-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 = -0.0001|-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 = 0.0001|-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 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 2 2 3 3 7 7 2 2 3 3 6 6 27 4 4 1 1 11 11 1 1 8 8 1 1 12 12 1 1 9 9 6 6 13 13 6 6 10 10 7 7 14 14 7 7 10 10 6 6 19 19 7 7 20 20 8 8 21 21 9 9 22 22 11 11 23 23 12 12 24 1 1 1 1 1 1 1 1 1 1 1 1 4 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 6 6 6 6 6 6 7 7 7 7 7 7 5 10 10 8 8 8 8 11 11 11 11 9 9 9 9 12 12 12 12 10 10 10 10 13 13 13 13 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 8 11 8 11 8 11 9 12 9 12 9 12 10 8 9 10 13 10 13 15 19 15 19 10 14 10 14 16 20 16 20 5 9 5 9 17 21 17 21 5 8 5 8 18 22 18 22 17 23 17 23 18 24 18 24 15 25 15 25 16 26 16 26 13 25 13 25 14 26 14 -76.022 100.8013 151.4886 -31.6881 37.5847 -145.592 74.9338 -102.3958 -152.9716 29.6987 -38.688 143.9823 172.7468 177.2683 0.9558 -7.2372 175.3748 176.1628 -1.2252 -175.408 4.8243 1.1901 -178.5776 8.7766 -176.0486 -174.121 1.0537 176.5043 -4.1017 -0.651 178.743 150.0246 -33.311 -32.7032 143.9612 0.0065 179.4317 -177.4271 1.998 -151.7563 32.149 33.3992 -142.6955 -0.6393 179.7598 174.4542 -5.1466 0.0781 -179.9117 179.8408 -0.149 -0.1863 179.927 -179.5658 0.5475 1.1953 -179.9166 -178.2161 0.672 -0.1266 -179.788 179.4703 -0.1911 -1.2373 179.8788 178.7524 -0.1315 0.5598 -179.7809 -179.554 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 250.20899999999983 AuxInfo=1/0/N:17,18,15,16,13,14,11,12,8,9,6,7,10,5,4,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,16.1,17.1/rA:27SO1O1ON2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:s1;s1;;s4;s1;s1;s6;s7;s5s8s9;s6;s7;s8;s9;s11;s12;s13s15;s14s16;s11;s12;s13;s14;s15;s16;s17;s18;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.447677 0.000000 1.455483 2.487178 0.000000 4.909264 4.882649 6.284191 0.000000 4.136229 4.228497 5.515395 1.378426 0.000000 1.741857 2.607057 2.600548 4.700447 3.556619 0.000000 1.741887 2.606182 2.601772 4.053486 3.657508 2.709827 0.000000 2.727767 3.369376 3.833687 3.631853 2.373553 1.401859 2.976822 0.000000 2.723702 3.363528 3.832317 2.802930 2.507998 2.971049 1.401996 2.538506 0.000000 3.008799 3.432819 4.311867 2.267434 1.305145 2.498295 2.499210 1.494168 1.488994 0.000000 2.719094 3.509244 2.985002 5.971888 4.730712 1.393536 3.951372 2.422575 4.319996 3.782619 0.000000 2.721185 3.508409 2.991522 5.007598 4.868874 3.953096 1.392925 4.325363 2.423587 3.781726 5.047951 0.000000 4.030962 4.633018 4.982096 4.232955 2.896603 2.427618 4.326372 1.400815 3.736784 2.517057 2.802712 5.633247 0.000000 4.026913 4.623651 4.983242 2.817451 3.094485 4.321971 2.426028 3.736038 1.400278 2.508166 5.630132 2.802600 4.726896 0.000000 4.023659 4.734113 4.360514 6.357872 5.015546 2.420394 5.047354 2.798454 5.118507 4.292362 1.400892 6.206173 2.427533 6.333693 0.000000 4.024873 4.731271 4.367963 5.018502 5.197666 5.047722 2.419404 5.121498 2.799121 4.287946 6.205946 1.401352 6.334272 2.427207 7.240966 0.000000 4.534810 5.188524 5.187616 5.614884 4.259267 2.793013 5.194441 2.420243 4.880309 3.796577 2.420798 6.448968 1.400259 5.950767 1.396863 7.293056 0.000000 4.533612 5.182199 5.192621 4.075092 4.464617 5.192484 2.791859 4.881022 2.420726 3.789403 6.447518 2.421174 5.950139 1.400427 7.292845 1.396647 7.075883 0.000000 2.867204 3.614384 2.637964 6.849716 5.670937 2.162912 4.321149 3.417427 4.977367 4.660008 1.096384 5.224466 3.899041 6.294252 2.166255 6.490682 3.413692 6.944635 0.000000 2.872167 3.616889 2.648183 6.007541 5.790956 4.325672 2.162906 4.984500 3.418358 4.660779 5.226761 1.096190 6.298786 3.898755 6.492312 2.166556 6.947260 3.413821 5.171444 0.000000 4.893982 5.410254 5.939310 3.907344 2.682563 3.417856 4.918889 2.166337 4.050187 2.736707 3.893313 6.200648 1.090611 4.794047 3.415195 6.711317 2.164378 6.107049 4.989648 6.983228 0.000000 4.888860 5.397321 5.940435 2.341551 2.883126 4.913930 3.416727 4.047832 2.165410 2.725055 6.198316 3.894045 4.794135 1.091495 6.712530 3.416029 6.109336 2.165732 6.979800 4.990217 4.610425 0.000000 4.880406 5.562497 4.991104 7.433957 6.082413 3.406376 6.013771 3.887800 6.173926 5.381664 2.161367 7.102325 3.415213 7.384163 1.089348 8.175978 2.161317 8.296771 2.489670 7.286807 4.315319 7.775094 0.000000 4.882715 5.560771 5.000490 6.014924 6.270881 6.015129 3.405464 6.177174 3.888490 5.377281 7.103039 2.161626 7.384401 3.415044 8.176336 1.089372 8.296812 2.161171 7.286425 2.489845 7.772859 4.316440 9.068242 0.000000 5.625985 6.245757 6.247412 6.279633 4.950866 3.884210 6.236812 3.407903 5.823536 4.673277 3.410645 7.482107 2.158666 6.796456 2.160135 8.262412 1.091203 7.958977 4.315342 8.003914 2.486770 6.834669 2.491326 9.265719 0.000000 5.624639 6.238399 6.253175 4.570212 5.168585 6.234649 3.882929 5.823227 3.408053 4.664740 7.480960 3.411000 6.794689 2.158816 8.262519 2.159987 7.958695 1.091080 8.001979 4.315496 6.830462 2.488214 9.266355 2.491338 8.783707 0.000000 5.717649 5.541875 7.131795 1.021169 1.886861 5.391892 5.014144 4.258851 3.797606 3.064266 6.585004 5.999317 4.642062 3.816465 6.841587 6.014460 5.990046 5.044901 7.498380 6.978241 4.160270 3.229400 7.887509 6.992355 6.538721 5.456752 0.000000 0.5723040 0.3918308 0.2775027 -9.96967 -9.95257 -9.95175 -9.94630 -9.94427 -9.93533 -9.93397 -9.93078 -9.93035 -9.92994 -9.92949 -9.92890 -9.92851 -7.91831 -5.93777 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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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 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 0.74088 1.22760 0.97492 1.00570 1.13116 0.50404 1.80035 1.80024 1.80052 0.20829 0.20762 0.20747 0.75752 0.75531 0.75742 0.56336 0.37172 0.28879 1.13255 0.85905 0.95618 1.02708 1.24503 1.21773 0.94283 0.47681 0.45167 0.24000 1.13252 0.85909 0.95360 1.02491 1.23108 0.98957 1.19183 0.47989 0.28877 0.42457 1.13246 0.85926 0.96132 0.93663 1.05623 1.10388 1.23908 0.32068 0.33382 0.45367 1.16006 0.82988 0.92114 0.78302 0.92506 0.98655 0.90194 0.08595 0.18368 0.25253 1.17419 0.81368 0.74524 0.55126 0.90707 0.92028 0.85629 0.08426 0.01402 0.14005 1.17420 0.81366 0.74582 0.55480 0.89403 0.93351 0.85369 0.08561 0.01491 0.12812 1.17432 0.81380 0.75505 0.42658 0.90080 0.91375 0.80245 -0.10536 -0.23720 0.16867 1.17430 0.81380 0.75312 0.41924 0.90628 0.90948 0.81040 -0.09799 -0.21724 0.17218 1.17427 0.81383 0.75587 0.43422 0.92270 0.85864 0.82697 0.00556 0.08707 0.18327 1.17436 0.81399 0.75557 0.53654 0.89412 0.96517 0.76324 -0.02860 0.18132 0.19775 1.17436 0.81399 0.75515 0.53752 0.88828 0.96654 0.76881 -0.03326 0.19351 0.19139 1.17436 0.81397 0.75536 0.54608 0.89945 0.94948 0.77666 0.04120 0.20340 0.20386 1.17436 0.81396 0.75649 0.54537 0.88705 0.96341 0.77460 0.02894 0.19330 0.18375 1.17439 0.81412 0.75666 0.52902 0.92508 0.91962 0.77549 0.13777 -0.01509 0.20741 1.17439 0.81411 0.75724 0.52981 0.91197 0.92898 0.77758 0.11853 0.00624 0.20305 1.17440 0.81409 0.75844 0.52308 0.91960 0.92790 0.76772 0.10160 0.01370 0.22321 1.17440 0.81409 0.75757 0.52995 0.91677 0.92625 0.77357 0.14479 -0.01414 0.21965 0.50841 0.20563 0.50840 0.20561 0.51382 0.21744 0.51306 0.21318 0.51649 0.23676 0.51648 0.23615 0.51682 0.24156 0.51682 0.24065 0.46577 0.14111 -0.7152 -5.2873 3.5474 6.4071 -85.7201 -106.0294 -119.6199 -0.4682 0.7687 7.1699 18.0697 -2.2396 -15.8301 -0.4682 0.7687 7.1699 11.1090 -127.5246 44.4590 -20.0886 3.9031 48.4144 -6.4517 -37.9238 -0.6307 -9.5675 -2623.4132 -1651.0185 -609.2151 -16.5128 -3.0239 30.6299 152.2469 19.7760 92.4324 -707.7686 -607.1958 -355.6164 -4.8017 37.1922 15.9406 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 0 250.20899999999983 AuxInfo=1/0/N:17,18,15,16,13,14,11,12,8,9,6,7,10,5,4,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,16.1,17.1/rA:27SO1O1ON2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:s1;s1;;s4;s1;s1;s6;s7;s5s8s9;s6;s7;s8;s9;s11;s12;s13s15;s14s16;s11;s12;s13;s14;s15;s16;s17;s18;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.633376 0.000000 1.637068 2.823660 0.000000 5.147110 5.158426 6.678125 0.000000 4.318577 4.454837 5.856574 1.450302 0.000000 1.880488 2.866073 2.879004 4.841668 3.623086 0.000000 1.887732 2.871842 2.876625 4.163613 3.751828 2.851319 0.000000 2.830578 3.530187 4.108354 3.677536 2.353751 1.413469 3.043874 0.000000 2.853997 3.543736 4.125061 2.830272 2.536666 3.077331 1.418164 2.582365 0.000000 3.128130 3.600227 4.596352 2.325372 1.328353 2.554173 2.536426 1.498326 1.493477 0.000000 2.821637 3.749168 3.191345 6.123189 4.809198 1.401340 4.090574 2.488649 4.438333 3.861371 0.000000 2.809887 3.752256 3.150260 5.164039 4.999549 4.070503 1.399641 4.395838 2.494489 3.847405 5.151969 0.000000 4.141914 4.778862 5.258215 4.237227 2.825640 2.410053 4.417481 1.422010 3.810567 2.541394 2.838007 5.730948 0.000000 4.160244 4.798699 5.258178 2.812712 3.150050 4.450340 2.410496 3.823429 1.424780 2.561048 5.772608 2.839043 4.857613 0.000000 4.137838 4.942117 4.586978 6.455940 5.041626 2.413135 5.186361 2.863587 5.235918 4.360809 1.412919 6.321457 2.458370 6.487502 0.000000 4.133265 4.956738 4.544340 5.140630 5.319992 5.177051 2.412534 5.207200 2.871032 4.360711 6.326784 1.413479 6.454593 2.460478 7.375347 0.000000 4.649354 5.353823 5.448179 5.640647 4.215162 2.771738 5.310660 2.461707 4.974944 3.836623 2.444908 6.559306 1.410335 6.095738 1.415832 7.425316 0.000000 4.653823 5.374131 5.420106 4.121223 4.547444 5.318852 2.768206 4.965094 2.465455 3.847880 6.577901 2.441959 6.076701 1.411273 7.436986 1.413826 7.215972 0.000000 2.916850 3.841717 2.745102 7.004035 5.752723 2.166638 4.432017 3.465504 5.068992 4.719672 1.094954 5.291604 3.932419 6.401919 2.198770 6.572714 3.451619 7.037675 0.000000 2.888938 3.833574 2.678128 6.170767 5.906081 4.391773 2.163997 5.012022 3.470059 4.698138 5.272346 1.095116 6.348339 3.933559 6.551412 2.200294 7.005599 3.449619 5.182534 0.000000 4.996945 5.526788 6.214718 3.833955 2.537876 3.402211 4.980408 2.167843 4.092656 2.733062 3.931400 6.280808 1.093525 4.902443 3.451882 6.813921 2.183018 6.214937 5.025665 7.020975 0.000000 5.026993 5.553109 6.228512 2.244894 2.912618 5.040821 3.406131 4.143513 2.175404 2.780695 6.348479 3.929700 4.941067 1.090701 6.876966 3.445527 6.268156 2.173904 7.095714 5.024241 4.741308 0.000000 4.997591 5.779688 5.196501 7.534348 6.111042 3.410763 6.162905 3.958053 6.298591 5.455017 2.177287 7.224175 3.449114 7.542866 1.094518 8.315215 2.184208 8.445735 2.540304 7.353713 4.356181 7.943682 0.000000 4.987363 5.792478 5.140669 6.146004 6.400948 6.145889 3.410271 6.265371 3.965579 5.454777 7.221191 2.178370 7.506058 3.451293 8.308764 1.094577 8.429450 2.183379 7.365806 2.543182 7.877979 4.347804 9.205152 0.000000 5.744024 6.400713 6.510304 6.269987 4.878529 3.866804 6.352660 3.447794 5.915962 4.708278 3.436520 7.596182 2.168591 6.943814 2.177657 8.399161 1.095075 8.103743 4.361327 8.067369 2.507762 6.997692 2.512947 9.403393 0.000000 5.748633 6.423652 6.479017 4.584880 5.241208 6.362462 3.863275 5.910951 3.449792 4.723918 7.614842 3.434290 6.928391 2.166812 8.411608 2.175864 8.105776 1.095085 8.098365 4.360568 6.947604 2.491437 9.419834 2.512421 8.936838 0.000000 5.939169 5.798745 7.512833 0.992308 1.923152 5.508076 5.104881 4.276202 3.794934 3.093335 6.716350 6.136306 4.604945 3.784396 6.910935 6.113647 5.975714 5.063754 7.640958 7.127467 4.036611 3.115179 7.959627 7.103535 6.481559 5.444060 0.000000 0.5275613 0.3762601 0.2609070 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= 200 200 200 200 200 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 8515 NPrTT= 43769 LenC2= 7710 LenP2D= 25428. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 5.85D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 200 200 200 200 200 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1177.38832257765 -1177.25672152444 0.131601053210 -1177.75535575511 -0.498634230672 -1177.73238762197 0.022968133144 -1177.84011071500 -0.107723093038 -1177.90292444119 -0.062813726189 -1177.90464990390 -0.001725462711 -1177.90507100147 -0.000421097562 -1177.90511725155 -0.000046250082 -1177.90511844782 -0.000001196274 -1177.90511917336 -0.000000725543 -1177.90505986813 0.000059305237 -1177.90506009841 -0.000000230282 -1177.90505999270 0.000000105710 -1177.90506015864 -0.000000165938 -1177.90506016494 -0.000000006301 -1177.90506016508 -0.000000000144 -1177.90506016513 -0.000000000043 -1177.90506016513 -0.000000000007 -1177.90506016516 -0.000000000032 -1177.90506017 20 1.175165265579e+03 -5.656805614855e+03 1.858039775756e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886333. IVT= 148384 IEndB= 148384 NGot= 939524096 MDV= 712072532 LenX= 712072532 LenY= 712029655 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.81366531e-01 -2.08019069e+00 1.39565420e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 16 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.005042304 -0.083308142 0.073371378 -0.006311729 -0.016779743 -0.194412186 0.016665054 0.167496784 0.071006335 -0.028628067 -0.037109344 -0.021740380 0.040625875 -0.001929439 0.002973766 0.038987059 -0.031090659 0.025268969 -0.042258643 -0.023544660 0.026188580 -0.017030425 -0.012501956 -0.008081066 0.011504159 -0.015996020 -0.009154820 0.001550835 0.018453761 0.008648709 0.004845498 0.017719993 -0.000557036 -0.001388573 0.018038541 -0.000453574 0.005015279 -0.006351792 0.000746319 -0.008442632 -0.006670768 0.002936389 0.005963641 0.006651273 0.000069745 -0.004770619 0.007303408 0.000274241 0.006041452 -0.010155951 0.002829505 -0.006816513 -0.008675249 0.004171999 -0.001904387 -0.000197620 0.000188294 0.001971865 -0.000421085 0.000130364 -0.002798063 -0.001318442 -0.000266715 0.000710355 0.000524650 0.000123259 0.002855547 0.001851175 0.000684421 -0.002561633 0.002317566 0.000608103 0.001993041 -0.001458994 0.001390558 -0.002182638 -0.001140650 0.001407513 -0.008593432 0.018293362 0.011647332 0.194412186 0.034717117 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1177.98352123685 -1177.98353627907 -0.000015042223 -1177.98346682933 0.000069449738 -1177.98354881121 -0.000081981877 -1177.98355317467 -0.000004363464 -1177.98352192675 0.000031247926 -1177.98352165253 0.000000274214 -1177.98352199454 -0.000000342006 -1177.98352211842 -0.000000123880 -1177.98352220852 -0.000000090101 -1177.98352221150 -0.000000002978 -1177.98352221160 -0.000000000101 -1177.98352221160 -0.000000000006 -1177.98352221161 -0.000000000006 -1177.98352221 14 1.173243804176e+03 -5.561150821577e+03 1.811692785717e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886333. IVT= 148384 IEndB= 148384 NGot= 939524096 MDV= 712072532 LenX= 712072532 LenY= 712029655 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= 21321 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 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 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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 0.74101 1.22740 0.97780 1.00484 1.11268 0.70697 1.79828 1.79688 1.79685 0.20959 0.20854 0.20827 0.71071 0.70456 0.70692 0.56840 0.40140 0.33936 1.13290 0.85889 0.97958 1.02215 1.24506 1.21215 0.79303 0.51673 0.49646 0.26498 1.13287 0.85891 0.97895 1.01612 1.22408 0.87068 1.16362 0.51606 0.31696 0.46532 1.13251 0.85924 0.96467 0.93470 1.03620 1.08245 1.26220 0.34494 0.31583 0.48350 1.16025 0.82970 0.93025 0.83236 0.88676 0.97251 0.88836 0.12737 0.17642 0.26823 1.17441 0.81368 0.74394 0.63312 0.86779 0.88200 0.83054 0.09052 -0.01232 0.17410 1.17443 0.81366 0.74430 0.64156 0.84305 0.90596 0.82414 0.10894 -0.01082 0.16934 1.17435 0.81384 0.75376 0.45023 0.89556 0.90497 0.80318 -0.09790 -0.26814 0.18314 1.17433 0.81386 0.75221 0.44174 0.89842 0.89789 0.81061 -0.10966 -0.25185 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C C H H H H H H H H H 0.779526 -0.521923 -0.543554 -0.416225 -0.072209 -0.197777 -0.214541 0.387009 0.393406 0.007872 -0.269235 -0.269084 -0.340196 -0.314616 -0.223624 -0.222555 -0.221798 -0.235284 0.289965 0.293155 0.269680 0.285454 0.245844 0.246715 0.238887 0.239314 0.385793 0.00000 -2.31928720e-01 -2.13891614e+00 1.59980485e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5895 -5.4366 4.0663 6.8146 -84.1786 -107.9311 -122.1282 -1.0337 0.4799 7.8239 20.5674 -3.1851 -17.3823 -1.0337 0.4799 7.8239 10.4635 -145.8900 53.5424 -19.6929 1.4302 53.1579 -6.1623 -38.0619 5.7864 -8.2389 -2698.9408 -1817.7642 -641.9196 -19.5654 1.7259 27.4442 170.7816 22.6310 100.8943 -749.9663 -635.9144 -404.7150 5.3217 34.3751 10.1379 0 -1177.9835222 5.515E-9 1.221E-4 15.291328,-2.3680435,-12.9232845,-0.7684974,0.356829,5.816863 C01 [X(C13H9N1O3S1)] -0.2319287 -2.1389161 1.5998048 @ -0.000072747 -0.000126736 0.000305461 -0.000009413 -0.000074373 -0.000451838 0.000047749 0.000224981 0.000082226 -0.000111878 0.000093976 0.000026659 0.000102807 -0.000106322 -0.000090366 -0.000162369 0.000245419 0.000003039 0.000236328 0.000189413 -0.000086311 0.000212684 -0.000352105 0.000016336 -0.000425427 -0.000149167 0.000108058 0.000093498 -0.000110500 0.000029114 0.000128351 -0.000061844 0.000041244 -0.000201598 -0.000058704 0.000086808 -0.000040794 0.000120972 -0.000052599 0.000090998 0.000131020 -0.000056650 -0.000091938 -0.000049484 0.000033064 0.000092681 0.000010374 -0.000008516 0.000087511 -0.000001792 0.000012322 -0.000068163 -0.000045327 -0.000000076 -0.000041949 0.000015739 0.000010942 0.000041546 0.000011547 0.000003222 -0.000044173 -0.000005240 -0.000012435 0.000020423 -0.000005789 0.000002282 0.000019031 0.000021323 -0.000017958 -0.000016750 0.000019146 -0.000025723 -0.000003955 0.000017489 0.000004764 0.000012142 0.000017119 0.000014398 0.000105402 0.000028866 0.000022532 250.20899999999983 AuxInfo=1/0/N:17,18,15,16,13,14,11,12,8,9,6,7,10,5,4,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,16.1,17.1/rA:27SO1O1ON2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:s1;s1;;s4;s1;s1;s6;s7;s5s8s9;s6;s7;s8;s9;s11;s12;s13s15;s14s16;s11;s12;s13;s14;s15;s16;s17;s18;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000220231 EM64L-G09RevD.01 6-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C13H9NO3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 250.20899999999983 0 1 AuxInfo=1/0/N:17,18,15,16,13,14,11,12,8,9,6,7,10,5,4,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,16.1,17.1/rA:27SO1O1ON2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:s1;s1;;s4;s1;s1;s6;s7;s5s8s9;s6;s7;s8;s9;s11;s12;s13s15;s14s16;s11;s12;s13;s14;s15;s16;s17;s18;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18584.inp" -scrdir="/scratch/" chk=000220231-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 000220231 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 32 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000455 0.000124 0.015087 0.003806 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.955731e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1398.2307126288 206 480 206 67 67 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 27 27 27 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 0 250.20899999999983 AuxInfo=1/0/N:17,18,15,16,13,14,11,12,8,9,6,7,10,5,4,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,16.1,17.1/rA:27SO1O1ON2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:s1;s1;;s4;s1;s1;s6;s7;s5s8s9;s6;s7;s8;s9;s11;s12;s13s15;s14s16;s11;s12;s13;s14;s15;s16;s17;s18;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.633376 0.000000 1.637068 2.823661 0.000000 5.147110 5.158425 6.678125 0.000000 4.318577 4.454837 5.856575 1.450301 0.000000 1.880488 2.866073 2.879004 4.841668 3.623087 0.000000 1.887733 2.871843 2.876626 4.163613 3.751828 2.851320 0.000000 2.830577 3.530186 4.108355 3.677535 2.353751 1.413470 3.043874 0.000000 2.853998 3.543735 4.125062 2.830272 2.536666 3.077331 1.418164 2.582364 0.000000 3.128130 3.600227 4.596352 2.325372 1.328353 2.554173 2.536426 1.498326 1.493477 0.000000 2.821637 3.749168 3.191346 6.123189 4.809199 1.401339 4.090574 2.488649 4.438334 3.861371 0.000000 2.809887 3.752257 3.150260 5.164039 4.999548 4.070504 1.399640 4.395837 2.494489 3.847405 5.151970 0.000000 4.141914 4.778862 5.258216 4.237226 2.825640 2.410053 4.417481 1.422011 3.810567 2.541393 2.838007 5.730948 0.000000 4.160245 4.798698 5.258179 2.812712 3.150050 4.450340 2.410496 3.823429 1.424781 2.561048 5.772609 2.839043 4.857613 0.000000 4.137838 4.942116 4.586979 6.455939 5.041626 2.413135 5.186361 2.863587 5.235918 4.360808 1.412919 6.321456 2.458369 6.487502 0.000000 4.133266 4.956738 4.544340 5.140629 5.319991 5.177052 2.412534 5.207199 2.871032 4.360711 6.326785 1.413479 6.454593 2.460478 7.375347 0.000000 4.649354 5.353822 5.448179 5.640647 4.215163 2.771737 5.310661 2.461707 4.974944 3.836623 2.444908 6.559306 1.410335 6.095738 1.415831 7.425316 0.000000 4.653823 5.374130 5.420106 4.121223 4.547443 5.318852 2.768205 4.965093 2.465454 3.847879 6.577901 2.441958 6.076700 1.411272 7.436985 1.413826 7.215971 0.000000 2.916850 3.841716 2.745102 7.004034 5.752723 2.166636 4.432017 3.465503 5.068992 4.719672 1.094953 5.291604 3.932418 6.401919 2.198770 6.572714 3.451618 7.037674 0.000000 2.888939 3.833575 2.678128 6.170767 5.906082 4.391774 2.163997 5.012022 3.470060 4.698138 5.272347 1.095117 6.348339 3.933559 6.551412 2.200294 7.005599 3.449619 5.182534 0.000000 4.996945 5.526788 6.214719 3.833955 2.537876 3.402212 4.980409 2.167844 4.092656 2.733062 3.931400 6.280809 1.093525 4.902444 3.451882 6.813921 2.183018 6.214937 5.025665 7.020976 0.000000 5.026994 5.553109 6.228513 2.244894 2.912617 5.040822 3.406132 4.143513 2.175404 2.780695 6.348479 3.929701 4.941067 1.090702 6.876965 3.445527 6.268156 2.173904 7.095713 5.024242 4.741308 0.000000 4.997591 5.779688 5.196501 7.534348 6.111042 3.410762 6.162906 3.958053 6.298591 5.455017 2.177286 7.224175 3.449114 7.542866 1.094519 8.315215 2.184208 8.445734 2.540303 7.353713 4.356182 7.943682 0.000000 4.987364 5.792478 5.140669 6.146004 6.400948 6.145889 3.410271 6.265371 3.965580 5.454777 7.221191 2.178370 7.506058 3.451293 8.308763 1.094578 8.429450 2.183380 7.365806 2.543182 7.877979 4.347805 9.205152 0.000000 5.744024 6.400713 6.510304 6.269986 4.878529 3.866804 6.352660 3.447795 5.915963 4.708278 3.436520 7.596182 2.168591 6.943814 2.177656 8.399161 1.095075 8.103743 4.361327 8.067369 2.507762 6.997692 2.512947 9.403393 0.000000 5.748633 6.423652 6.479017 4.584880 5.241208 6.362463 3.863274 5.910951 3.449793 4.723918 7.614842 3.434290 6.928391 2.166812 8.411607 2.175864 8.105776 1.095086 8.098364 4.360568 6.947604 2.491438 9.419834 2.512421 8.936837 0.000000 5.939169 5.798745 7.512833 0.992308 1.923152 5.508076 5.104881 4.276202 3.794934 3.093335 6.716351 6.136306 4.604945 3.784396 6.910935 6.113647 5.975715 5.063754 7.640958 7.127467 4.036612 3.115178 7.959627 7.103536 6.481560 5.444060 0.000000 C13H9NO3S 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 0 250.20899999999983 AuxInfo=1/0/N:17,18,15,16,13,14,11,12,8,9,6,7,10,5,4,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,16.1,17.1/rA:27SO1O1ON2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:s1;s1;;s4;s1;s1;s6;s7;s5s8s9;s6;s7;s8;s9;s11;s12;s13s15;s14s16;s11;s12;s13;s14;s15;s16;s17;s18;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5275613 0.3762601 0.2609070 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= 8515 NPrTT= 43769 LenC2= 7710 LenP2D= 25428. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 5.85D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 200 200 200 200 200 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1177.41764479389 -1176.14103091885 1.276613875039 -1177.21553618911 -1.074505270260 -1177.79471005824 -0.579173869133 -1177.95010894686 -0.155398888613 -1177.96552590868 -0.015416961820 -1177.97686302435 -0.011337115676 -1177.98277522507 -0.005912200718 -1177.98344147840 -0.000666253331 -1177.98357107969 -0.000129601282 -1177.98358285422 -0.000011774531 -1177.98352856377 0.000054290442 -1177.98352590275 0.000002661021 -1177.98352907551 -0.000003172751 -1177.98352903319 0.000000042311 -1177.98352914248 -0.000000109284 -1177.98352917080 -0.000000028318 -1177.98352917196 -0.000000001166 -1177.98352917206 -0.000000000101 -1177.98352917210 -0.000000000032 -1177.98352917209 0.000000000009 -1177.98352917 21 1.173243740165e+03 -5.561150710843e+03 1.811692728877e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=231886669. IVT= 148720 IEndB= 148720 NGot= 939524096 MDV= 712072196 LenX= 712072196 LenY= 712029319 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= 21321 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 939523616 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=231746157. 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 1.11D-14 1.19D-09 XBig12= 6.49D+02 1.22D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 1.11D-14 1.19D-09 XBig12= 2.08D+02 3.52D+00. 81 vectors produced by pass 2 Test12= 1.11D-14 1.19D-09 XBig12= 1.67D+00 1.38D-01. 81 vectors produced by pass 3 Test12= 1.11D-14 1.19D-09 XBig12= 2.21D-03 6.90D-03. 71 vectors produced by pass 4 Test12= 1.11D-14 1.19D-09 XBig12= 7.85D-07 6.03D-05. 19 vectors produced by pass 5 Test12= 1.11D-14 1.19D-09 XBig12= 1.17D-10 9.98D-07. 3 vectors produced by pass 6 Test12= 1.11D-14 1.19D-09 XBig12= 1.38D-14 1.34D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 417 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 183.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 235.123 -1.850 206.568 -0.856 9.768 107.503 430.215 -24.278 511.932 -6.744 55.316 247.585 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1863S Wed Dec 6 05:34:08 2017 -88.29133 -18.83153 -18.75758 -18.75328 -14.08010 -9.98379 -9.96567 -9.96435 -9.96348 -9.96170 -9.94061 -9.94041 -9.93884 -9.93716 -9.93691 -9.93647 -9.93602 -9.93579 -7.88368 -5.90313 -5.90193 -5.90075 -1.01466 -0.96303 -0.86642 -0.84800 -0.81324 -0.80478 -0.74131 -0.71570 -0.71246 -0.70957 -0.65132 -0.61716 -0.58935 -0.57103 -0.56001 -0.53139 -0.51892 -0.48973 -0.45937 -0.44762 -0.44662 -0.43819 -0.42955 -0.42042 -0.41345 -0.40843 -0.39820 -0.39439 -0.38458 -0.36047 -0.35710 -0.35383 -0.34445 -0.34107 -0.33762 -0.29122 -0.26801 -0.26129 -0.25787 -0.25303 -0.24242 -0.23607 -0.23130 -0.22382 -0.22314 -0.11777 -0.08260 -0.07014 -0.06377 -0.06281 -0.02469 -0.01491 -0.00336 0.00454 0.02457 0.05297 0.07230 0.08781 0.10074 0.10735 0.11321 0.11946 0.12608 0.12996 0.14105 0.14953 0.16898 0.18049 0.19173 0.20199 0.20993 0.22838 0.23243 0.23683 0.24370 0.24881 0.25492 0.26599 0.26828 0.28821 0.29635 0.31559 0.31589 0.32154 0.33054 0.33929 0.34070 0.34328 0.34670 0.35471 0.35783 0.36281 0.37558 0.37805 0.38593 0.38890 0.39730 0.40077 0.40492 0.42661 0.43386 0.43951 0.44747 0.45680 0.46676 0.48030 0.49696 0.51026 0.51272 0.52327 0.53372 0.55378 0.56317 0.57703 0.58104 0.59140 0.59481 0.61295 0.62813 0.63566 0.64356 0.66066 0.66521 0.67367 0.68866 0.69835 0.71822 0.75411 0.75572 0.76377 0.79777 0.80850 0.82377 0.84647 0.87319 0.88596 0.90941 0.92910 0.93302 0.94161 0.94478 0.96879 0.98667 0.99590 1.03211 1.05929 1.08146 1.10294 1.11962 1.13094 1.13338 1.17985 1.19530 1.22717 1.26484 1.28812 1.38456 1.39477 1.44175 1.45167 1.52607 1.59440 5.09038 5.13562 5.16613 7.49528 22.22906 22.39474 22.49648 22.54287 22.54381 22.55435 22.61176 22.64697 22.64814 22.66793 22.67368 22.75502 22.76240 31.46589 41.41692 41.43184 41.44705 191.75976 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 S O O O N C C C C C C C C C C C C C H H H H H H H H H 0.779453 -0.521896 -0.543548 -0.416217 -0.072203 -0.197661 -0.214562 0.386920 0.393420 0.007891 -0.269236 -0.269049 -0.340179 -0.314614 -0.223617 -0.222538 -0.221827 -0.235320 0.289953 0.293147 0.269672 0.285444 0.245838 0.246708 0.238901 0.239328 0.385793 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 O O O N C C C C C C C C C C C C C 0.779453 -0.521896 -0.543548 -0.030423 -0.072203 -0.197661 -0.214562 0.386920 0.393420 0.007891 0.020716 0.024098 -0.070507 -0.029170 0.022220 0.024170 0.017074 0.004008 0.00000 -3.27492047e-01 2.18559929e+00 -1.51790882e+00 2.35122593e+02 -1.85031903e+00 2.06567999e+02 -8.56202019e-01 9.76783455e+00 1.07502888e+02 -7.2783 -5.9948 -2.8541 -0.0020 0.0008 0.0016 42.4117 95.3999 96.3908 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 42.3985 95.3991 96.3906 102.1207 136.9262 179.9925 191.7679 209.8378 231.0159 258.5155 284.5671 301.2580 327.5843 353.9687 381.9840 409.8911 426.1203 443.9884 477.9535 484.6232 507.4336 522.7792 565.2320 631.8874 646.0345 653.3852 683.8961 715.5810 730.6783 743.1258 770.9582 786.9263 800.5173 883.6258 887.7769 893.3985 921.8315 951.0396 968.0376 969.8295 999.6294 1001.3818 1009.9249 1014.9202 1031.4704 1042.5900 1118.0244 1123.3917 1162.9355 1173.9167 1178.8434 1237.1463 1265.8598 1286.5823 1323.0567 1372.2206 1380.2381 1424.2143 1428.0865 1451.8217 1460.4669 1545.0433 1561.1992 1575.6720 1599.9679 1611.5333 3141.9498 3142.1526 3151.8764 3152.6143 3167.3990 3170.5421 3177.8574 3200.1427 3554.6005 7.0654 6.4139 5.1997 4.9368 7.3643 5.9056 8.1267 5.8926 9.6889 7.4199 9.1376 5.5438 5.6756 6.5305 7.4767 3.6893 6.3644 3.5434 2.2976 2.8137 3.6267 4.3293 5.3997 6.4306 6.0083 5.1019 7.2070 4.2930 6.1746 2.8077 1.2408 1.5739 14.8638 1.6648 1.7625 2.4292 19.2602 4.7136 1.4177 1.5283 1.3499 1.3518 6.8838 7.3976 2.3419 1.8859 1.7919 1.7518 1.8885 1.0732 1.1561 1.6143 1.4940 1.4415 2.2740 7.0041 5.6674 2.4081 2.4224 2.3977 2.6784 5.5681 5.7241 6.8046 6.9667 7.3479 1.0864 1.0867 1.0918 1.0909 1.0952 1.0988 1.0996 1.0949 1.0675 0.0075 0.0344 0.0285 0.0303 0.0813 0.1127 0.1761 0.1529 0.3047 0.2922 0.4360 0.2964 0.3588 0.4821 0.6428 0.3652 0.6809 0.4115 0.3092 0.3893 0.5502 0.6971 1.0164 1.5128 1.4775 1.2833 1.9860 1.2952 1.9423 0.9135 0.4345 0.5742 5.6121 0.7659 0.8185 1.1424 9.6431 2.5119 0.7827 0.8469 0.7948 0.7986 4.1367 4.4896 1.4680 1.2078 1.3196 1.3025 1.5048 0.8714 0.9466 1.4557 1.4105 1.4058 2.3453 7.7705 6.3612 2.8779 2.9108 2.9777 3.3660 7.8314 8.2200 9.9537 10.5075 11.2433 6.3189 6.3216 6.3903 6.3879 6.4738 6.5078 6.5425 6.6066 7.9468 3.3514 1.7277 0.6358 0.5872 0.0413 2.2324 10.4497 0.2247 4.2623 2.4778 2.5730 4.0256 3.3834 2.1453 20.7861 64.6877 13.8829 13.4703 23.9767 43.5404 56.2644 22.7551 7.2578 7.9900 7.2081 23.6711 43.7498 1.3275 7.3758 29.2046 14.0146 109.2022 73.3521 45.0911 28.6859 64.0042 79.4204 35.1914 3.0733 6.3158 0.8360 0.5830 0.9687 4.8929 1.0203 5.6821 5.3727 5.8485 20.0296 1.5639 2.6736 26.5248 4.5092 96.3972 18.5202 2.6024 2.2331 11.3318 12.2941 14.7464 12.7264 0.4507 3.2322 2.1681 4.6879 1.1843 2.7906 6.6714 2.8983 2.0313 7.7976 19.3429 16.5496 3.8839 92.5129 16 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.01 0.04 0.09 -0.03 0.20 0.08 0.00 -0.02 0.22 -0.02 -0.13 0.24 0.00 -0.07 0.18 -0.01 -0.01 -0.01 0.01 0.00 -0.01 0.00 -0.01 0.01 0.02 0.00 0.01 0.01 -0.02 0.08 -0.05 -0.02 -0.11 0.05 0.00 -0.12 -0.04 -0.01 -0.07 0.06 0.01 -0.08 -0.08 -0.03 -0.20 0.10 0.02 -0.22 -0.07 -0.03 -0.18 0.10 0.02 -0.19 -0.06 -0.02 -0.12 0.05 0.00 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