Gaussian 09 GINC-KIMIK2078 CBGUSER 000275706 EM64L-G09RevD.01 20-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 172.16009999999994 0 1 AuxInfo=1/0/N:9,7,8,5,6,11,10,4,12,2,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1/rA:20SOO1C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s1;s4;s4;s5;s6;s7s8;s1;s10;s2s3s11;s5;s6;s7;s8;s9;s10;s11;s2;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9189.inp" -scrdir="/scratch/" chk=000275706.chk nprocshared=4 mem=3GB #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 000275706 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 32 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 2 3 4 4 5 5 6 6 7 7 8 8 9 10 10 11 11 4 10 12 20 12 5 6 7 13 8 14 9 15 9 16 17 11 18 12 19 1.7641 1.7495 1.3797 0.9946 1.2116 1.3962 1.3962 1.3991 1.0911 1.3991 1.0911 1.3995 1.0893 1.3995 1.0893 1.0901 1.3376 1.0966 1.4692 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 12 1 1 5 4 4 7 4 4 8 5 5 9 6 6 9 7 7 8 1 1 11 10 10 12 2 2 3 1 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 10 20 5 6 6 7 13 13 8 14 14 9 15 15 9 16 16 8 17 17 11 18 18 12 19 19 3 11 11 102.9732 112.2644 119.1542 119.1535 121.603 118.9943 120.8824 120.1233 118.9942 120.8824 120.1232 120.0526 119.9006 120.0468 120.0526 119.9004 120.047 120.3033 119.8482 119.8484 118.9309 118.2502 122.8189 120.5397 124.2593 115.201 119.3302 109.9943 130.6756 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 4 4 20 20 1 1 6 6 1 1 5 5 4 4 13 13 4 4 14 14 5 5 15 15 6 6 16 16 1 1 18 18 10 10 19 19 1 1 1 1 2 2 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 4 4 10 10 12 12 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 5 6 11 18 3 11 7 13 7 13 8 14 8 14 9 15 9 15 9 16 9 16 8 17 8 17 7 17 7 17 12 19 12 19 2 3 2 3 91.6783 -91.7028 -179.9995 0.0034 0.0024 179.9966 176.5228 -3.3711 -0.0102 -179.904 -176.5226 3.3712 0.0104 179.9042 0.0278 -179.9843 179.9225 -0.0897 -0.0282 179.9842 -179.9229 0.0896 -0.0461 179.9557 179.966 -0.0322 0.0463 -179.9555 -179.9662 0.032 -179.9969 0.0011 0.0001 179.9981 179.9865 -0.0201 -0.0116 179.9818 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 97 120 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 20 20 20 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= 4278 NPrTT= 21596 LenC2= 3821 LenP2D= 12882. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 1.08D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00845 0.01039 0.01173 0.01411 0.01911 0.01960 0.02083 0.02096 0.02097 0.02098 0.02099 0.02105 0.02107 0.02121 0.02134 0.02324 0.02915 0.14064 0.16000 0.16000 0.16000 0.16000 0.16004 0.16109 0.16191 0.17873 0.22000 0.22005 0.22250 0.22781 0.24269 0.24981 0.25078 0.25290 0.29254 0.30676 0.34123 0.34271 0.34684 0.34750 0.34802 0.34892 0.34903 0.36121 0.41725 0.41878 0.45723 0.45920 0.46181 0.47002 0.48857 0.49234 0.59002 0.94071 RFO step: Lambda=-2.04571966D-06. 1 2 3 0.00116635 0.00000160 0.00000000 0.00000128 0.00000071 0.00000071 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 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 3.50331 3.40829 2.66661 1.88037 2.37832 2.67034 2.67033 2.67281 2.06877 2.67281 2.06877 2.67292 2.06972 2.67292 2.06972 2.07024 2.58004 2.07248 2.78066 2.06682 1.74552 1.89172 2.08604 2.08601 2.11046 2.08324 2.09405 2.10590 2.08324 2.09404 2.10590 2.09741 2.08723 2.09854 2.09741 2.08723 2.09854 2.09457 2.09431 2.09431 2.15832 2.02318 2.10169 2.08496 2.15107 2.04715 2.12309 1.93065 2.22945 1.58991 -1.59085 -3.14146 0.00009 -0.00049 -3.14106 3.11111 -0.03128 0.00925 -3.13314 -3.11110 0.03130 -0.00924 3.13316 -0.00456 3.13756 3.13784 -0.00323 0.00453 -3.13757 -3.13788 0.00321 -0.00002 -3.14021 3.14104 0.00085 0.00004 3.14023 -3.14105 -0.00086 3.14155 -0.00003 0.00000 -3.14158 3.14104 0.00056 -0.00056 -3.14104 0.00027 -0.00036 -0.00039 0.00005 -0.00029 -0.00017 -0.00017 0.00013 -0.00009 0.00013 -0.00009 -0.00005 -0.00001 -0.00005 -0.00001 -0.00003 -0.00005 -0.00004 0.00008 -0.00004 0.00004 0.00024 -0.00015 -0.00015 0.00030 -0.00016 0.00014 0.00002 -0.00016 0.00014 0.00002 -0.00003 0.00006 -0.00003 -0.00003 0.00006 -0.00003 0.00009 -0.00004 -0.00004 -0.00002 -0.00009 0.00010 0.00020 -0.00008 -0.00012 -0.00024 0.00020 0.00004 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00003 -0.00001 0.00002 0.00000 0.00003 0.00001 -0.00002 0.00000 -0.00003 0.00001 0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00002 -0.00003 -0.00002 -0.00002 -0.00001 0.00003 0.00002 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00003 0.00003 -0.00003 0.00055 0.00014 -0.00004 0.00004 0.00016 -0.00013 -0.00013 -0.00001 -0.00003 -0.00001 -0.00003 -0.00005 -0.00001 -0.00005 -0.00001 -0.00002 -0.00002 -0.00001 -0.00025 -0.00002 -0.00046 -0.00037 -0.00011 -0.00011 0.00024 -0.00015 0.00004 0.00011 -0.00015 0.00004 0.00011 0.00002 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00002 -0.00001 -0.00001 0.00023 -0.00028 0.00005 -0.00021 0.00000 0.00022 -0.00024 0.00024 0.00000 -0.00024 0.00023 0.00000 0.00000 -0.00002 0.00003 0.00055 0.00046 0.00008 -0.00001 -0.00055 -0.00046 -0.00008 0.00001 -0.00005 -0.00005 0.00004 0.00004 0.00005 0.00005 -0.00004 -0.00004 0.00002 -0.00001 0.00002 -0.00001 -0.00002 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00003 -0.00003 0.00003 0.00093 -0.00116 -0.00075 0.00011 -0.00029 -0.00031 -0.00031 0.00031 -0.00025 0.00031 -0.00025 -0.00006 0.00000 -0.00006 0.00000 -0.00007 -0.00005 -0.00011 0.00031 -0.00010 0.00024 0.00159 -0.00060 -0.00059 0.00117 -0.00069 0.00073 -0.00004 -0.00068 0.00073 -0.00004 -0.00012 0.00033 -0.00022 -0.00012 0.00033 -0.00022 0.00043 -0.00022 -0.00022 -0.00006 -0.00053 0.00059 0.00098 -0.00038 -0.00060 -0.00088 0.00077 0.00011 0.00015 -0.00046 -0.00029 -0.00012 0.00218 -0.00235 -0.00052 0.00069 0.00014 0.00135 0.00052 -0.00068 -0.00014 -0.00134 0.00068 0.00041 -0.00054 -0.00080 -0.00068 -0.00041 0.00053 0.00080 -0.00148 -0.00072 -0.00122 -0.00046 0.00148 0.00072 0.00122 0.00046 0.00019 0.00015 0.00001 -0.00003 0.00242 -0.00246 0.00246 -0.00242 0.00148 -0.00102 -0.00079 0.00014 -0.00013 -0.00044 -0.00044 0.00030 -0.00028 0.00030 -0.00028 -0.00012 -0.00002 -0.00012 -0.00002 -0.00009 -0.00007 -0.00012 0.00006 -0.00013 -0.00022 0.00122 -0.00071 -0.00070 0.00141 -0.00083 0.00077 0.00006 -0.00083 0.00077 0.00006 -0.00009 0.00032 -0.00022 -0.00010 0.00032 -0.00022 0.00045 -0.00022 -0.00022 0.00017 -0.00081 0.00064 0.00076 -0.00038 -0.00038 -0.00113 0.00101 0.00011 -0.00009 -0.00023 -0.00029 -0.00012 0.00216 -0.00232 0.00003 0.00115 0.00022 0.00134 -0.00003 -0.00114 -0.00022 -0.00133 0.00063 0.00036 -0.00050 -0.00077 -0.00063 -0.00036 0.00049 0.00076 -0.00146 -0.00073 -0.00119 -0.00046 0.00146 0.00073 0.00119 0.00046 0.00019 0.00015 0.00001 -0.00003 0.00239 -0.00243 0.00243 -0.00239 3.50479 3.40727 2.66582 1.88051 2.37819 2.66990 2.66989 2.67311 2.06849 2.67311 2.06849 2.67281 2.06970 2.67280 2.06970 2.07015 2.57998 2.07236 2.78072 2.06670 1.74530 1.89294 2.08533 2.08531 2.11187 2.08241 2.09482 2.10596 2.08241 2.09481 2.10596 2.09732 2.08755 2.09832 2.09732 2.08755 2.09832 2.09501 2.09408 2.09409 2.15849 2.02237 2.10233 2.08572 2.15069 2.04677 2.12196 1.93166 2.22956 1.58982 -1.59108 3.14143 -0.00003 0.00166 3.13981 3.11114 -0.03013 0.00947 -3.13180 -3.11113 0.03016 -0.00946 3.13183 -0.00393 3.13792 3.13734 -0.00399 0.00390 -3.13793 -3.13739 0.00397 -0.00149 -3.14095 3.13985 0.00039 0.00150 3.14096 -3.13986 -0.00040 -3.14144 0.00012 0.00001 3.14157 -3.13975 -0.00187 0.00187 3.13976 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000388 0.000111 0.005291 0.001166 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.302165e-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 1 1 2 2 3 4 4 5 5 6 6 7 7 8 8 9 10 10 11 11 4 10 12 20 12 5 6 7 13 8 14 9 15 9 16 17 11 18 12 19 1.8539 1.8036 1.4111 0.9951 1.2586 1.4131 1.4131 1.4144 1.0947 1.4144 1.0947 1.4144 1.0952 1.4144 1.0952 1.0955 1.3653 1.0967 1.4715 1.0937 -DE/DX = 0.0003|-DE/DX = -0.0004|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 4 12 1 1 5 4 4 7 4 4 8 5 5 9 6 6 9 7 7 8 1 1 11 10 10 12 2 2 3 1 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 10 20 5 6 6 7 13 13 8 14 14 9 15 15 9 16 16 8 17 17 11 18 18 12 19 19 3 11 11 100.0109 108.3876 119.521 119.5197 120.9204 119.3609 119.9801 120.6591 119.3609 119.9799 120.6592 120.173 119.5896 120.2375 120.1729 119.5896 120.2375 120.0098 119.995 119.9951 123.6626 115.9194 120.418 119.4595 123.2473 117.2932 121.6439 110.6182 127.7379 -DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-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 10 10 4 4 20 20 1 1 6 6 1 1 5 5 4 4 13 13 4 4 14 14 5 5 15 15 6 6 16 16 1 1 18 18 10 10 19 1 1 1 1 2 2 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 4 4 10 10 12 12 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 5 6 11 18 3 11 7 13 7 13 8 14 8 14 9 15 9 15 9 16 9 16 8 17 8 17 7 17 7 17 12 19 12 19 2 3 2 91.0952 -91.1491 180.0074 0.0052 -0.0283 180.0306 178.2537 -1.7921 0.5302 -179.5156 -178.253 1.7935 -0.5294 179.517 -0.2611 179.7689 179.785 -0.185 0.2595 -179.7693 -179.7872 0.184 -0.0014 -179.921 179.9684 0.0488 0.0022 179.9217 -179.9689 -0.0493 -180.0023 -0.0018 0.0 180.0005 -180.0315 0.0319 -0.032 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 172.16009999999994 AuxInfo=1/0/N:9,7,8,5,6,11,10,4,12,2,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1/rA:20SOO1C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s1;s4;s4;s5;s6;s7s8;s1;s10;s2s3s11;s5;s6;s7;s8;s9;s10;s11;s2;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 4.984895 0.000000 4.690928 2.238128 0.000000 1.764102 6.327369 5.468904 0.000000 2.731529 7.021393 6.035393 1.396205 0.000000 2.731517 7.021533 6.035850 1.396203 2.437591 0.000000 4.030114 8.257140 7.047497 2.408445 1.399099 2.806246 0.000000 4.030107 8.257261 7.047891 2.408445 2.806246 1.399101 2.427616 0.000000 4.539326 8.807369 7.500004 2.776726 2.424258 2.424259 1.399452 1.399450 0.000000 1.749468 3.586541 2.947774 2.749251 3.544519 3.544759 4.763853 4.764034 5.265866 0.000000 2.667163 2.334181 2.438609 4.018568 4.788509 4.788728 6.058754 6.058929 6.599967 1.337576 0.000000 4.050683 1.379723 1.211573 5.171868 5.842436 5.842712 7.011209 7.011443 7.525078 2.438193 1.469197 0.000000 2.880616 6.798423 5.961539 2.168828 1.091120 3.426789 2.163399 3.897365 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-0.28378 0.01668 0.00005 0.12926 -0.00011 0.59471 0.18793 -1.11903 -0.00095 1.01122 -0.13409 0.00004 0.09090 -0.80702 -0.03568 -1.33646 0.11282 -0.00003 -0.25155 -0.03435 0.00004 0.03965 -0.42605 0.00116 -0.38179 -0.02100 0.22480 0.31123 -0.01143 0.00001 -0.05313 -0.05217 -0.01385 -0.00388 0.05837 0.01543 0.00000 -0.00186 0.00000 -0.04083 -0.00459 -0.00377 0.00360 -0.01114 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 C 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 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 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 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 C 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 0.74101 1.22740 0.97702 1.00784 1.08093 0.85128 1.79017 1.79787 1.81008 0.21121 0.21068 0.20863 0.60783 0.69824 0.85445 0.21790 0.52397 0.87502 1.13231 0.85944 0.94959 0.87891 0.99284 1.20514 1.26791 0.20463 0.42070 0.52589 1.13244 0.85926 0.97263 0.82480 1.30205 1.07391 1.03977 0.46078 0.19363 0.37435 1.17432 0.81401 0.74628 0.57693 0.85602 0.82457 0.94871 0.07956 0.15423 0.05147 1.17440 0.81404 0.75786 0.50935 0.88701 0.79490 0.93640 0.03337 0.17458 0.15111 1.17440 0.81404 0.75786 0.50935 0.88701 0.79490 0.93641 0.03334 0.17456 0.15117 1.17440 0.81413 0.75847 0.50411 0.88340 0.79218 0.94249 0.05758 0.18379 0.09870 1.17440 0.81413 0.75847 0.50410 0.88340 0.79218 0.94249 0.05761 0.18380 0.09866 1.17441 0.81415 0.75834 0.51895 0.90302 0.79433 0.91767 0.16733 0.21489 -0.03687 1.17445 0.81406 0.76715 0.62670 0.92725 0.93034 0.75014 0.02760 0.17996 0.25293 1.17429 0.81419 0.75151 0.47095 0.90284 0.92692 0.82316 -0.03361 0.13916 0.23813 1.17457 0.81403 0.81046 0.18207 0.84304 0.88998 0.74727 0.11001 0.09688 0.16594 0.51481 0.22206 0.51481 0.22206 0.51764 0.24251 0.51764 0.24251 0.51757 0.24350 0.50147 0.19223 0.50723 0.22735 0.47248 0.15239 -2.8600 0.1061 -0.0004 2.8619 -64.5943 -84.1558 -71.2985 5.9907 -0.0015 0.0030 8.7552 -10.8062 2.0510 5.9907 -0.0015 0.0030 26.1155 -16.7773 0.0143 -14.1344 -37.3698 0.0011 -17.9379 -11.6674 -0.0005 0.0102 -3027.7779 -454.9985 -295.5256 -31.1745 -0.0124 22.4339 0.0467 -0.0105 0.0429 -764.4876 -640.8518 -132.2696 0.0555 -0.0237 -0.9854 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.16009999999994 AuxInfo=1/0/N:9,7,8,5,6,11,10,4,12,2,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1/rA:20SOO1C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s1;s4;s4;s5;s6;s7s8;s1;s10;s2s3s11;s5;s6;s7;s8;s9;s10;s11;s2;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 5.165210 0.000000 4.723204 2.332089 0.000000 1.853873 6.444064 5.358611 0.000000 2.831129 7.112361 5.884579 1.413081 0.000000 2.831110 7.112882 5.885289 1.413080 2.458798 0.000000 4.149459 8.294651 6.815020 2.440737 1.414388 2.832771 0.000000 4.149447 8.295105 6.815643 2.440737 2.832772 1.414389 2.450018 0.000000 4.671590 8.827040 7.236092 2.818172 2.451977 2.451976 1.414449 1.414448 0.000000 1.803587 3.642292 2.919645 2.802186 3.598720 3.599274 4.813861 4.814280 5.318913 0.000000 2.801220 2.370397 2.452771 4.133173 4.893732 4.894336 6.143990 6.144475 6.682493 1.365300 0.000000 4.157122 1.411107 1.258553 5.202887 5.849068 5.849877 6.967238 6.967924 7.464358 2.450576 1.471463 0.000000 2.949786 6.910780 5.858126 2.177453 1.094747 3.447263 2.185888 3.927481 3.447695 3.639683 4.779479 5.736459 0.000000 2.949752 6.911712 5.859367 2.177450 3.447262 1.094746 3.927480 2.185890 3.447695 3.640638 4.780558 5.737900 4.345680 0.000000 5.005813 8.950286 7.435780 3.432479 2.174834 3.928014 1.095247 3.443944 2.181860 5.604074 6.881583 7.638989 2.513470 5.022712 0.000000 5.005795 8.951029 7.436789 3.432479 3.928015 2.174835 3.443944 1.095247 2.181859 5.604711 6.882350 7.640096 5.022713 2.513472 4.351472 0.000000 5.767066 9.815475 8.113739 3.913696 3.443933 3.443933 2.179489 2.179489 1.095525 6.365580 7.723849 8.434082 4.353366 4.353368 2.513681 2.513682 0.000000 2.486945 4.040327 2.624385 2.737077 3.374009 3.374763 4.375327 4.375916 4.798986 1.096708 2.140802 2.665441 3.556929 3.558175 5.140938 5.141824 5.775301 0.000000 3.022115 2.494389 3.375739 4.665465 5.466226 5.466681 6.798948 6.799316 7.375991 2.167400 1.093716 2.199397 5.269797 5.270620 7.537364 7.537952 8.448540 3.132517 0.000000 6.024236 0.995051 2.388663 7.167160 7.782170 7.782647 8.889755 8.890182 9.395112 4.394496 3.228141 1.966518 7.592379 7.593227 9.509534 9.510238 10.338825 4.604518 3.478029 0.000000 1.9067986 0.3209570 0.3050064 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= 141 141 141 141 141 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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= 4278 NPrTT= 21596 LenC2= 3808 LenP2D= 12799. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 1.19D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 141 141 141 141 141 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -895.237849693269 -895.195285176376 0.042564516893 -895.413225714660 -0.217940538284 -895.358447583235 0.054778131425 -895.503303568371 -0.144855985137 -895.521949069187 -0.018645500815 -895.523228438319 -0.001279369133 -895.523378011496 -0.000149573177 -895.523387260418 -0.000009248922 -895.523389583644 -0.000002323226 -895.523393376399 -0.000003792755 -895.523393575292 -0.000000198893 -895.523393474078 0.000000101214 -895.523393657844 -0.000000183766 -895.523393670772 -0.000000012929 -895.523393671068 -0.000000000296 -895.523393671118 -0.000000000050 -895.523393671122 -0.000000000005 -895.523393671118 0.000000000004 -895.523393671 19 8.928224579011e+02 -3.499240831511e+03 1.014914264761e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56108786. IVT= 82526 IEndB= 82526 NGot= 402653184 MDV= 348068639 LenX= 348068639 LenY= 348047462 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.12519720e+00 4.17352598e-02 -1.59519693e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.009815984 0.035597280 -0.000008668 0.024767825 0.024018119 -0.000015363 -0.017153912 -0.072262388 0.000026562 -0.008806640 -0.006668046 0.000002639 -0.001526940 -0.000804968 0.010146814 -0.001530532 -0.000805610 -0.010146905 -0.004746383 -0.003213442 0.008876452 -0.004747409 -0.003213227 -0.008875890 -0.010189335 -0.005471795 0.000001292 -0.011321030 -0.014064506 0.000002251 0.031383805 0.000284743 -0.000003396 0.003096558 0.048477083 -0.000007197 0.002037278 0.001593296 0.001107089 0.002037556 0.001592719 -0.001107415 -0.001653624 -0.000977912 0.003552794 -0.001654386 -0.000978392 -0.003552026 -0.003381807 -0.001648169 0.000000231 0.001118982 0.000463015 0.000001137 -0.002582616 -0.000057437 -0.000001551 -0.004963377 -0.001860364 0.000001152 0.072262388 0.014451278 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -895.535378814316 -895.536222262970 -0.000843448654 -895.536106323236 0.000115939734 -895.536238073321 -0.000131750085 -895.536243813587 -0.000005740266 -895.536183352146 0.000060461441 -895.536182693602 0.000000658543 -895.536183595174 -0.000000901571 -895.536183661640 -0.000000066466 -895.536183713960 -0.000000052320 -895.536183717111 -0.000000003150 -895.536183717239 -0.000000000128 -895.536183717231 0.000000000008 -895.536183717 13 8.920398853944e+02 -3.475279224253e+03 1.003405350466e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56108786. IVT= 82526 IEndB= 82526 NGot= 402653184 MDV= 348068639 LenX= 348068639 LenY= 348047462 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= 10440 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 O O O O O O O O O O O O O O O O O O O O O O O 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 -88.118199 -18.802637 -18.755357 -10.031423 -9.957303 -9.954679 -9.931058 -9.931035 -9.928522 -9.928344 -9.928092 -9.922925 -7.719541 -5.742415 -5.737212 -5.729532 -1.004734 -0.924568 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1.460513 1.564915 1.709508 5.111906 5.131006 5.211000 7.430269 22.258696 22.309418 22.481687 22.501816 22.529092 22.615102 22.634998 22.681542 22.749469 41.460784 41.541771 191.682452 121.096044 29.116380 29.117545 15.958626 15.956036 15.955750 15.954143 15.956385 15.956303 15.955802 15.956388 15.954921 18.392322 17.452844 17.460981 17.471681 2.503750 2.844459 1.560219 1.787296 1.705035 1.615983 1.897447 1.842114 1.468754 1.636818 1.598564 1.095916 1.500637 1.375488 1.458667 1.956308 1.183236 1.681977 1.536922 1.659459 1.214633 1.654309 2.002734 1.361017 1.714260 1.427098 2.376195 1.138597 1.263191 2.432617 1.814091 1.823614 1.473706 1.424472 2.062694 2.004594 2.311442 1.564546 1.716082 1.239422 1.195957 1.209724 1.178824 1.302911 1.326699 2.440101 1.818596 1.429619 0.927913 1.382779 1.375691 1.145772 1.318860 1.464095 1.266116 1.326709 1.307788 1.380491 1.533993 1.397550 1.477946 1.650568 1.754629 1.510320 1.632373 1.828516 1.816721 2.023326 1.765037 2.528323 1.772558 2.306698 1.698736 1.586501 2.143749 2.425576 1.835592 2.469362 3.024199 2.356068 2.379336 2.346378 3.084405 2.486037 2.437718 2.482981 2.170523 2.673322 2.827330 2.620148 2.633315 2.888319 2.651834 2.576125 2.806391 2.976082 2.914724 2.946019 2.970480 2.948302 3.048305 3.072294 2.780282 2.676493 2.544987 2.649103 2.868461 2.638427 2.727594 2.909218 4.871844 5.173993 13.889906 13.832180 13.888919 29.762389 57.407470 57.404161 57.392085 57.406166 57.406707 57.393116 57.393910 57.397184 57.381331 105.854780 105.842372 495.263150 8.920398853944D+02 PT375.900S 2018-03-20T04:19:15.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 S O O C C C C C C C C C H H H H H H H H 0.308470 -0.437376 -0.233618 -0.226096 -0.233016 -0.233046 -0.209232 -0.209224 -0.226209 -0.450572 -0.207555 0.165735 0.263132 0.263132 0.239850 0.239850 0.238934 0.306305 0.265412 0.375124 0.00000 -9.95468 -9.93106 -9.93104 -9.92852 -9.92834 -9.92809 -9.92293 -7.71954 -5.74242 -5.73721 -5.72953 -1.00473 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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 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 C 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 0.74105 1.22733 0.97799 1.00745 1.08467 0.87036 1.78898 1.79645 1.80992 0.21169 0.21114 0.20894 0.58745 0.67523 0.84802 0.25804 0.53712 0.89155 1.13239 0.85936 0.95498 0.89415 0.99640 1.17248 1.26921 0.22897 0.39937 0.52584 1.13254 0.85918 0.97627 0.85038 1.28490 1.05155 1.03811 0.46466 0.21888 0.38770 1.17445 0.81404 0.74432 0.59690 0.82234 0.80526 0.93663 0.11751 0.16230 0.03160 1.17443 0.81408 0.75811 0.52375 0.86799 0.80217 0.93134 0.04327 0.16064 0.14819 1.17443 0.81408 0.75811 0.52376 0.86798 0.80216 0.93136 0.04323 0.16063 0.14829 1.17443 0.81416 0.75830 0.51619 0.86380 0.79984 0.93701 0.07831 0.17076 0.09451 1.17443 0.81416 0.75830 0.51619 0.86381 0.79984 0.93700 0.07837 0.17076 0.09443 1.17444 0.81417 0.75818 0.53085 0.88410 0.80431 0.90939 0.17128 0.21017 -0.03380 1.17454 0.81409 0.76501 0.64543 0.91467 0.91359 0.73250 0.02927 0.17799 0.25696 1.17433 0.81422 0.75277 0.48226 0.89841 0.92079 0.81496 -0.03759 0.13582 0.24555 1.17467 0.81406 0.81033 0.21577 0.81419 0.88894 0.73253 0.09982 0.09038 0.17883 0.51280 0.22771 0.51280 0.22771 0.51457 0.24899 0.51457 0.24899 0.51478 0.24887 0.50162 0.19875 0.50778 0.22835 0.47456 0.15036 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 S O O C C C C C C C C C H H H H H H H H 0.266625 -0.433153 -0.264166 -0.205359 -0.223963 -0.224023 -0.207301 -0.207286 -0.223083 -0.424056 -0.201501 0.180480 0.259493 0.259493 0.236435 0.236435 0.236354 0.299628 0.263876 0.375071 0.00000 -1.09300326e+00 3.26296902e-02 -1.72710032e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.7781 0.0829 0.0000 2.7794 -65.1756 -83.4717 -71.6066 5.5092 -0.0007 0.0012 8.2423 -10.0537 1.8113 5.5092 -0.0007 0.0012 22.6890 -25.2012 0.0206 -9.5405 -52.7149 -0.0056 -18.4757 -14.7642 0.0029 0.0072 -3133.3904 -541.9562 -299.7009 -87.2330 -0.1108 18.8679 0.0752 -0.0688 0.0702 -731.0619 -640.0153 -146.7451 0.0422 -0.0449 -1.7807 0 -895.5361837 9.968E-9 2.071E-4 6.1279828,-7.4746668,1.346684,4.0959757,-0.0005343,0.0008763 C01 [X(C9H8O2S1)] -1.0930033 0.0326297 -0.0000173 @ 0.000458852 -0.000137580 -0.000002849 -0.000409238 -0.000418026 0.000036170 0.000173643 0.000257613 0.000049817 -0.000777510 -0.000504536 -0.000001426 0.000503820 0.000244320 0.000076294 0.000502433 0.000245202 -0.000076358 -0.000163335 -0.000039553 -0.000025455 -0.000163400 -0.000039603 0.000025374 0.000108417 0.000026266 -0.000000064 -0.000119576 0.000281018 0.000007171 -0.000218503 -0.000086747 0.000037520 0.000280041 0.000164346 -0.000130187 -0.000100707 -0.000019318 -0.000046610 -0.000100510 -0.000019548 0.000046888 -0.000036752 -0.000002894 -0.000026007 -0.000036803 -0.000002861 0.000026013 0.000037792 -0.000003071 -0.000000024 -0.000075299 0.000065761 0.000000351 0.000003306 -0.000043385 0.000001713 0.000133329 0.000032596 0.000001667 172.16009999999994 AuxInfo=1/0/N:9,7,8,5,6,11,10,4,12,2,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1/rA:20SOO1C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s1;s4;s4;s5;s6;s7s8;s1;s10;s2s3s11;s5;s6;s7;s8;s9;s10;s11;s2;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000275706 EM64L-G09RevD.01 20-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C9H8O2S)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 172.16009999999994 0 1 AuxInfo=1/0/N:9,7,8,5,6,11,10,4,12,2,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1/rA:20SOO1C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s1;s4;s4;s5;s6;s7s8;s1;s10;s2s3s11;s5;s6;s7;s8;s9;s10;s11;s2;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16525.inp" -scrdir="/scratch/" chk=000275706-Freq.chk nprocshared=4 mem=3GB #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 000275706 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 32 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000783 0.000208 0.005500 0.001643 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.834437e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 684.2977965567 144 332 144 47 47 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 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.16009999999994 AuxInfo=1/0/N:9,7,8,5,6,11,10,4,12,2,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1/rA:20SOO1C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s1;s4;s4;s5;s6;s7s8;s1;s10;s2s3s11;s5;s6;s7;s8;s9;s10;s11;s2;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 5.165210 0.000000 4.723205 2.332089 0.000000 1.853873 6.444065 5.358611 0.000000 2.831128 7.112361 5.884579 1.413081 0.000000 2.831110 7.112882 5.885290 1.413080 2.458799 0.000000 4.149459 8.294651 6.815021 2.440736 1.414388 2.832772 0.000000 4.149447 8.295105 6.815644 2.440737 2.832772 1.414389 2.450018 0.000000 4.671590 8.827040 7.236092 2.818172 2.451977 2.451977 1.414449 1.414448 0.000000 1.803587 3.642291 2.919645 2.802186 3.598720 3.599274 4.813861 4.814280 5.318913 0.000000 2.801220 2.370398 2.452772 4.133173 4.893732 4.894335 6.143990 6.144475 6.682493 1.365300 0.000000 4.157122 1.411107 1.258553 5.202887 5.849068 5.849877 6.967238 6.967924 7.464358 2.450576 1.471463 0.000000 2.949785 6.910780 5.858126 2.177453 1.094747 3.447264 2.185888 3.927481 3.447696 3.639683 4.779479 5.736458 0.000000 2.949752 6.911712 5.859367 2.177451 3.447263 1.094747 3.927481 2.185890 3.447696 3.640638 4.780557 5.737900 4.345680 0.000000 5.005813 8.950286 7.435781 3.432478 2.174835 3.928015 1.095247 3.443944 2.181860 5.604075 6.881583 7.638988 2.513470 5.022713 0.000000 5.005794 8.951029 7.436789 3.432478 3.928015 2.174835 3.443945 1.095247 2.181860 5.604711 6.882349 7.640096 5.022713 2.513472 4.351472 0.000000 5.767066 9.815475 8.113739 3.913696 3.443933 3.443933 2.179489 2.179489 1.095524 6.365580 7.723849 8.434081 4.353367 4.353368 2.513680 2.513682 0.000000 2.486945 4.040327 2.624385 2.737077 3.374010 3.374763 4.375327 4.375917 4.798987 1.096708 2.140802 2.665441 3.556929 3.558175 5.140938 5.141824 5.775301 0.000000 3.022116 2.494388 3.375738 4.665465 5.466227 5.466681 6.798948 6.799317 7.375992 2.167400 1.093716 2.199396 5.269797 5.270620 7.537364 7.537952 8.448540 3.132517 0.000000 6.024236 0.995051 2.388663 7.167161 7.782170 7.782648 8.889756 8.890182 9.395113 4.394496 3.228142 1.966519 7.592379 7.593227 9.509535 9.510238 10.338825 4.604518 3.478029 0.000000 C9H8O2S 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 0 172.16009999999994 AuxInfo=1/0/N:9,7,8,5,6,11,10,4,12,2,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1/rA:20SOO1C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s1;s4;s4;s5;s6;s7s8;s1;s10;s2s3s11;s5;s6;s7;s8;s9;s10;s11;s2;/rC:;;;;;;;;;;;;;;;;;;;; 1.9067987 0.3209570 0.3050064 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= 4278 NPrTT= 21596 LenC2= 3808 LenP2D= 12799. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 1.19D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 141 141 141 141 141 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -895.253027045210 -894.933485522178 0.319541523033 -895.343173961849 -0.409688439671 -895.405845735754 -0.062671773905 -895.512756710244 -0.106910974491 -895.531550283410 -0.018793573166 -895.535560120174 -0.004009836764 -895.536207982325 -0.000647862151 -895.536237952249 -0.000029969924 -895.536240209072 -0.000002256823 -895.536185203259 0.000055005813 -895.536185323702 -0.000000120443 -895.536185326999 -0.000000003297 -895.536185466686 -0.000000139687 -895.536185476575 -0.000000009889 -895.536185476880 -0.000000000305 -895.536185476982 -0.000000000102 -895.536185476977 0.000000000005 -895.536185476986 -0.000000000009 -895.536185477 19 8.920398767238e+02 -3.475279182631e+03 1.003405323873e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=56109022. IVT= 82762 IEndB= 82762 NGot= 402653184 MDV= 348068403 LenX= 348068403 LenY= 348047226 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= 10440 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= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 402652836 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=56032363. 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 7.24D-15 1.59D-09 XBig12= 4.25D+02 1.46D+01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 7.24D-15 1.59D-09 XBig12= 9.87D+01 2.87D+00. 60 vectors produced by pass 2 Test12= 7.24D-15 1.59D-09 XBig12= 5.88D-01 1.28D-01. 60 vectors produced by pass 3 Test12= 7.24D-15 1.59D-09 XBig12= 6.20D-04 3.48D-03. 50 vectors produced by pass 4 Test12= 7.24D-15 1.59D-09 XBig12= 8.66D-08 3.56D-05. 10 vectors produced by pass 5 Test12= 7.24D-15 1.59D-09 XBig12= 5.95D-12 4.01D-07. 3 vectors produced by pass 6 Test12= 7.24D-15 1.59D-09 XBig12= 1.23D-15 6.70D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 303 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 127.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 197.862 -10.743 92.993 0.013 0.012 90.333 336.693 -24.498 193.731 0.039 0.023 177.813 (Enter /mnt/data/applications/G09/g09/l716.exe) PT546.800S 2018-03-20T04:21:41.000+01:00 -88.11820 -18.80264 -18.75536 -10.03142 -9.95730 -9.95468 -9.93106 -9.93104 -9.92852 -9.92834 -9.92809 -9.92292 -7.71954 -5.74242 -5.73721 -5.72953 -1.00473 -0.92457 -0.80537 -0.76309 -0.71493 -0.69744 -0.66609 -0.59422 -0.56774 -0.54869 -0.50349 -0.48581 -0.46024 -0.42464 -0.42217 -0.41251 -0.39598 -0.39309 -0.38793 -0.38126 -0.35103 -0.33920 -0.32720 -0.32629 -0.30233 -0.29749 -0.26572 -0.24805 -0.24774 -0.22795 -0.21219 -0.08895 -0.06674 -0.05861 -0.00846 0.02493 0.02580 0.04959 0.07997 0.09565 0.11688 0.11814 0.12401 0.13775 0.13782 0.14644 0.17072 0.19972 0.20030 0.22020 0.24255 0.24754 0.25226 0.25837 0.26141 0.28167 0.28959 0.31065 0.32467 0.32782 0.33719 0.34439 0.34443 0.35825 0.36409 0.37210 0.39160 0.39670 0.39846 0.40787 0.42539 0.42834 0.43884 0.44559 0.45180 0.48804 0.50128 0.50533 0.55553 0.57392 0.58174 0.58569 0.60142 0.60660 0.64975 0.64999 0.65747 0.69092 0.72892 0.75190 0.76654 0.77554 0.77881 0.84184 0.85268 0.89086 0.89382 0.91372 0.93134 0.93273 0.99856 0.99968 1.01737 1.09612 1.13467 1.21507 1.26416 1.27554 1.28982 1.46051 1.56491 1.70951 5.11190 5.13100 5.21100 7.43027 22.25870 22.30942 22.48169 22.50182 22.52909 22.61510 22.63500 22.68154 22.74947 41.46078 41.54177 191.68245 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 S O O C C C C C C C C C H H H H H H H H 0.266627 -0.433153 -0.264164 -0.205365 -0.223961 -0.224021 -0.207302 -0.207287 -0.223078 -0.424055 -0.201501 0.180477 0.259492 0.259493 0.236435 0.236435 0.236352 0.299627 0.263876 0.375071 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 S O O C C C C C C C C C 0.266627 -0.058082 -0.264164 -0.205365 0.035531 0.035472 0.029134 0.029149 0.013274 -0.124428 0.062375 0.180477 0.00000 1.09284436e+00 3.77620315e-02 -6.24960064e-05 1.97861636e+02 -1.07430544e+01 9.29934895e+01 1.33264923e-02 1.15055454e-02 9.03325438e+01 -26.7437 -4.4341 -0.0014 0.0010 0.0021 2.6599 8.1523 40.6543 47.7721 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 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