Gaussian 09 GINC-KIMIK2021 CBGUSER 000219229 EM64L-G09RevD.01 28-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 136.1942 0 1 AuxInfo=1/0/N:5,6,8,4,3,7,2,1/E:(1,2)/CRV:6.3,7.1/rA:20SS1CCCCC3CHHHHHHHHHHHH/rB:;;s1s3;s3;s3;s1s2;s7;s3;s4;s4;s5;s5;s5;s6;s6;s6;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12772.inp" -scrdir="/scratch/" chk=000219229.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 000219229 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 32 32 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 3 3 3 3 4 4 5 5 5 6 6 6 7 8 8 8 4 7 7 4 5 6 9 10 11 12 13 14 15 16 17 8 18 19 20 1.8178 1.7455 1.6105 1.5372 1.5318 1.5361 1.1216 1.105 1.1044 1.0954 1.0961 1.0973 1.0953 1.0965 1.095 1.4717 1.1068 1.1028 1.1029 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 4 5 5 6 1 1 1 3 3 10 3 3 3 12 12 13 3 3 3 15 15 16 1 1 2 7 7 7 18 18 19 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 7 5 6 9 6 9 9 3 10 11 10 11 11 12 13 14 13 14 14 15 16 17 16 17 17 2 8 8 18 19 20 19 20 20 107.532 111.4897 109.1536 109.264 110.4364 108.5814 107.8354 106.6835 110.2684 110.7899 110.8459 111.109 107.1851 112.0227 111.1492 111.9956 107.2388 107.1702 106.9758 111.9231 110.9186 111.7789 107.051 107.7558 107.1605 115.7141 119.6728 124.613 112.2262 112.5225 112.458 105.9128 105.8796 107.3612 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 4 4 5 5 5 6 6 6 9 9 9 4 4 4 6 6 6 9 9 9 4 4 4 5 5 5 9 9 9 1 1 1 2 2 2 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 7 7 7 7 7 7 4 4 4 7 7 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 3 10 11 2 8 1 10 11 1 10 11 1 10 11 12 13 14 12 13 14 12 13 14 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 177.6493 57.2057 -61.2905 -179.5292 0.5598 71.319 -168.6087 -49.5376 -166.4057 -46.3334 72.7377 -48.7051 71.3672 -169.5617 59.7276 179.6777 -60.7255 -61.806 58.1441 177.7409 -179.8466 -59.8965 59.7003 -60.5059 -179.9925 60.4784 62.4006 -57.0859 -176.6151 -179.1025 61.411 -58.1182 179.2836 59.9375 -61.4584 -0.619 -119.965 118.639 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 101 120 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= 3240 NPrTT= 15080 LenC2= 3043 LenP2D= 9967. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 4.40D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00250 0.00282 0.00339 0.00398 0.01095 0.01136 0.03618 0.03760 0.04458 0.04745 0.04942 0.05224 0.05397 0.05435 0.05551 0.05585 0.07371 0.07590 0.10097 0.13028 0.13667 0.15746 0.16000 0.16000 0.16007 0.16016 0.16027 0.16068 0.16168 0.16334 0.16966 0.18028 0.22191 0.24831 0.25150 0.27536 0.28963 0.29100 0.29557 0.31444 0.32776 0.32931 0.33205 0.33366 0.33391 0.33928 0.34064 0.34138 0.34170 0.34225 0.34266 0.34901 0.36011 0.48678 RFO step: Lambda=-2.17317083D-07. 1 2 3 0.00158406 0.00000127 0.00000000 0.00000093 0.00000057 0.00000057 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 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 3.61515 3.43340 3.18947 2.91987 2.92312 2.92894 2.09633 2.08525 2.08697 2.09200 2.08814 2.08717 2.09170 2.08834 2.08962 2.85950 2.07941 2.09267 2.09283 1.85186 1.95664 1.90158 1.88659 1.93466 1.89702 1.88541 1.91174 1.87685 1.88987 1.93492 1.93447 1.91453 1.92942 1.92938 1.95218 1.88198 1.88361 1.88498 1.93540 1.92615 1.94952 1.87950 1.88756 1.88336 2.06763 2.05855 2.15700 1.91097 1.94183 1.94082 1.89959 1.89777 1.87169 3.12070 1.01656 -1.05102 -3.12787 0.01478 1.15405 -3.06070 -0.93019 -2.98119 -0.91276 1.21775 -0.93644 1.13200 -3.02068 1.07440 -3.12627 -1.02508 -1.05477 1.02774 3.12893 -3.12440 -1.04188 1.05930 -1.08002 3.12198 1.02679 1.08102 -1.00016 -3.09535 -3.12553 1.07648 -1.01871 3.12819 1.02774 -1.05745 -0.01228 -2.11274 2.08525 -0.00001 0.00000 0.00013 0.00002 -0.00001 0.00001 -0.00002 0.00000 0.00003 0.00004 0.00003 0.00004 0.00003 0.00003 0.00003 0.00002 0.00001 0.00002 0.00003 0.00021 -0.00004 0.00003 0.00001 0.00001 0.00000 -0.00001 -0.00005 0.00003 0.00001 0.00001 0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00007 0.00003 -0.00011 0.00003 0.00002 0.00002 -0.00002 -0.00004 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00051 0.00000 0.00007 0.00010 -0.00001 -0.00001 -0.00001 0.00003 0.00002 0.00001 0.00001 0.00003 0.00002 0.00001 0.00002 0.00001 0.00000 0.00002 0.00002 0.00001 -0.00018 0.00010 -0.00005 0.00011 -0.00006 0.00008 -0.00007 0.00037 0.00018 -0.00010 -0.00019 -0.00017 -0.00002 0.00002 -0.00001 0.00001 0.00001 -0.00001 0.00003 0.00002 -0.00001 -0.00002 -0.00002 -0.00001 0.00011 -0.00013 0.00002 0.00005 0.00001 0.00005 -0.00002 -0.00004 -0.00006 0.00200 0.00194 0.00183 0.00013 0.00009 -0.00052 -0.00017 -0.00059 -0.00043 -0.00008 -0.00050 -0.00031 0.00004 -0.00037 0.00023 0.00024 0.00023 0.00015 0.00016 0.00016 0.00001 0.00003 0.00002 0.00032 0.00032 0.00032 0.00024 0.00023 0.00023 0.00029 0.00028 0.00028 0.00001 0.00000 0.00002 -0.00004 -0.00005 -0.00003 0.00018 -0.00022 0.00009 0.00001 -0.00001 -0.00003 -0.00005 0.00000 0.00009 0.00011 0.00010 0.00008 0.00009 0.00007 0.00008 -0.00002 0.00007 0.00007 0.00008 0.00079 -0.00002 0.00009 0.00012 -0.00006 -0.00006 -0.00007 -0.00018 -0.00006 -0.00009 0.00023 0.00022 -0.00014 0.00004 0.00005 -0.00006 0.00003 -0.00003 -0.00003 -0.00003 -0.00014 -0.00006 0.00011 0.00004 0.00009 0.00023 0.00015 -0.00038 0.00026 0.00025 0.00011 -0.00025 -0.00033 -0.00008 -0.00026 -0.00040 -0.00016 0.00009 -0.00011 -0.00015 -0.00019 -0.00006 -0.00017 -0.00021 -0.00008 -0.00014 -0.00018 -0.00005 -0.00085 -0.00076 -0.00080 -0.00091 -0.00082 -0.00086 -0.00075 -0.00066 -0.00070 -0.00015 -0.00019 -0.00016 -0.00016 -0.00019 -0.00017 -0.00031 -0.00034 -0.00032 -0.00068 -0.00071 -0.00085 -0.00090 -0.00092 -0.00106 -0.00032 -0.00021 0.00016 0.00011 -0.00002 -0.00005 -0.00006 0.00003 0.00012 0.00013 0.00011 0.00011 0.00011 0.00008 0.00010 0.00000 0.00007 0.00009 0.00010 0.00080 -0.00021 0.00019 0.00007 0.00006 -0.00012 0.00001 -0.00025 0.00032 0.00009 0.00013 0.00003 -0.00031 0.00002 0.00007 -0.00007 0.00004 -0.00002 -0.00003 0.00001 -0.00012 -0.00007 0.00009 0.00002 0.00008 0.00034 0.00002 -0.00036 0.00031 0.00026 0.00016 -0.00027 -0.00037 -0.00013 0.00174 0.00154 0.00167 0.00022 -0.00003 -0.00067 -0.00036 -0.00064 -0.00061 -0.00029 -0.00058 -0.00045 -0.00014 -0.00042 -0.00062 -0.00052 -0.00056 -0.00076 -0.00066 -0.00070 -0.00074 -0.00064 -0.00068 0.00017 0.00013 0.00015 0.00008 0.00004 0.00006 -0.00002 -0.00006 -0.00004 -0.00067 -0.00071 -0.00082 -0.00094 -0.00097 -0.00108 3.61483 3.43319 3.18963 2.91997 2.92310 2.92890 2.09627 2.08528 2.08709 2.09213 2.08825 2.08728 2.09181 2.08842 2.08972 2.85950 2.07948 2.09276 2.09294 1.85266 1.95644 1.90177 1.88666 1.93472 1.89690 1.88542 1.91149 1.87717 1.88997 1.93505 1.93450 1.91422 1.92944 1.92945 1.95211 1.88201 1.88359 1.88494 1.93540 1.92603 1.94946 1.87959 1.88758 1.88345 2.06797 2.05857 2.15664 1.91128 1.94210 1.94098 1.89932 1.89740 1.87156 3.12243 1.01810 -1.04934 -3.12765 0.01476 1.15337 -3.06106 -0.93084 -2.98180 -0.91305 1.21717 -0.93689 1.13186 -3.02110 1.07378 -3.12679 -1.02564 -1.05553 1.02709 3.12823 -3.12514 -1.04252 1.05862 -1.07985 3.12211 1.02694 1.08110 -1.00012 -3.09529 -3.12555 1.07642 -1.01875 3.12752 1.02703 -1.05828 -0.01322 -2.11371 2.08417 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000214 0.000034 0.005215 0.001584 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.770814e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 1 2 3 3 3 3 4 4 5 5 5 6 6 6 7 8 8 8 4 7 7 4 5 6 9 10 11 12 13 14 15 16 17 8 18 19 20 1.9131 1.8169 1.6878 1.5451 1.5468 1.5499 1.1093 1.1035 1.1044 1.107 1.105 1.1045 1.1069 1.1051 1.1058 1.5132 1.1004 1.1074 1.1075 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 4 4 4 4 5 5 6 1 1 1 3 3 10 3 3 3 12 12 13 3 3 3 15 15 16 1 1 2 7 7 7 18 18 19 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 7 5 6 9 6 9 9 3 10 11 10 11 11 12 13 14 13 14 14 15 16 17 16 17 17 2 8 8 18 19 20 19 20 20 106.1039 112.1073 108.9527 108.0938 110.8477 108.6912 108.0261 109.5347 107.5355 108.2817 110.8629 110.8371 109.6942 110.5476 110.5451 111.8517 107.8294 107.9228 108.0012 110.8901 110.3603 111.6995 107.6874 108.1493 107.9088 118.4664 117.9464 123.5872 109.4907 111.2589 111.2006 108.8383 108.734 107.24 -DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 7 7 7 4 4 5 5 5 6 6 6 9 9 9 4 4 4 6 6 6 9 9 9 4 4 4 5 5 5 9 9 9 1 1 1 2 2 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 7 7 7 7 7 4 4 4 7 7 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 3 10 11 2 8 1 10 11 1 10 11 1 10 11 12 13 14 12 13 14 12 13 14 15 16 17 15 16 17 15 16 17 18 19 20 18 19 178.8027 58.2447 -60.2189 -179.2135 0.8471 66.122 -175.3653 -53.2962 -170.8097 -52.2971 69.772 -53.6541 64.8586 -173.0723 61.5586 -179.122 -58.7328 -60.434 58.8854 179.2746 -179.015 -59.6956 60.6936 -61.8808 178.8764 58.8308 61.9378 -57.305 -177.3506 -179.0795 61.6778 -58.3678 179.2323 58.8851 -60.5877 -0.7038 -121.051 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 136.1942 AuxInfo=1/0/N:5,6,8,4,3,7,2,1/E:(1,2)/CRV:6.3,7.1/rA:20SS1CCCCC3CHHHHHHHHHHHH/rB:;;s1s3;s3;s3;s1s2;s7;s3;s4;s4;s5;s5;s5;s6;s6;s6;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.842447 0.000000 2.696627 5.522642 0.000000 1.817811 4.369301 1.537189 0.000000 3.215435 5.930171 1.531751 2.536601 0.000000 4.076644 6.813353 1.536130 2.504427 2.519745 0.000000 1.745466 1.610458 4.194230 2.874491 4.772455 5.359495 0.000000 2.784976 2.729882 4.578515 3.055683 5.313119 5.408409 1.471740 0.000000 2.760471 5.515249 1.121580 2.181401 2.167736 2.161717 4.368673 4.972953 0.000000 2.432508 4.602098 2.189253 1.104984 3.491582 2.651249 3.067414 2.920150 2.603985 0.000000 2.439098 4.641198 2.192115 1.104373 2.723468 2.868486 3.109457 2.977508 3.104968 1.778127 0.000000 3.703144 6.248167 2.191936 2.809062 1.095429 2.804787 5.015983 5.341780 3.100029 3.766578 2.545148 0.000000 4.158330 6.888185 2.181543 3.495260 1.096071 2.762782 5.792379 6.373601 2.510867 4.338211 3.751176 1.764366 0.000000 2.820983 5.317828 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3.523203 1.104995 2.793044 5.939361 6.453743 2.514426 4.365456 3.803540 1.787637 0.000000 2.853944 5.571400 2.210073 2.832943 1.104481 3.523657 4.507974 5.266184 2.540195 3.864655 3.100947 1.788282 1.787517 0.000000 4.610422 7.316353 2.202486 2.786687 2.824575 1.106880 5.682423 5.415106 3.098085 3.049702 2.672259 2.628422 3.173537 3.843093 0.000000 5.016853 7.962124 2.194402 3.488822 2.778476 1.105103 6.441629 6.489277 2.517358 3.735167 3.852599 3.129744 2.564764 3.799919 1.785979 0.000000 4.494620 7.166535 2.211879 2.773377 3.522645 1.105780 5.570180 5.358881 2.516152 2.497946 3.238396 3.835412 3.803053 4.389210 1.791772 1.787608 0.000000 3.800569 2.838112 5.737403 4.197864 6.451233 6.500566 2.147481 1.100379 6.123067 3.984621 4.008278 6.409038 7.528216 6.276747 6.444485 7.571593 6.384390 0.000000 3.095309 3.557000 4.417506 2.921245 5.000491 5.090586 2.175131 1.107393 5.050445 2.976314 2.400837 4.788901 6.086095 4.981076 4.872014 6.157367 5.159858 1.795575 0.000000 3.108144 3.546722 4.419141 2.930704 5.447917 5.007429 2.174465 1.107479 4.741930 2.385571 3.005664 5.541650 6.447111 5.489015 5.080455 6.079233 4.730647 1.794476 1.783195 0.000000 3.4347278 0.5734707 0.5169022 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= 116 116 117 117 117 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 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= 3240 NPrTT= 15080 LenC2= 3021 LenP2D= 9854. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 4.82D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 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= 116 117 117 117 117 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -1031.22501311195 -1031.28610225125 -0.061089139304 -1031.43683875402 -0.150736502770 -1031.43416992432 0.002668829707 -1031.44087380421 -0.006703879889 -1031.44393642119 -0.003062616989 -1031.44401237957 -0.000075958376 -1031.44402226699 -0.000009887415 -1031.44410538901 -0.000083122028 -1031.44410535004 0.000000038976 -1031.44410528004 0.000000069998 -1031.44410552699 -0.000000246954 -1031.44410553758 -0.000000010592 -1031.44410553780 -0.000000000215 -1031.44410553785 -0.000000000047 -1031.44410553784 0.000000000003 -1031.44410554 16 1.028642446851e+03 -3.481010374949e+03 8.993724122171e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=27387593. IVT= 63230 IEndB= 63230 NGot= 939524096 MDV= 913103437 LenX= 913103437 LenY= 913088596 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= 7260 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.33495548e+00 9.25400026e-01 9.17212238e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.010747508 -0.014551378 -0.021338351 0.057886588 -0.029077557 -0.025285541 -0.005883807 0.005636355 -0.003010160 -0.012420596 0.014890735 0.011740177 -0.000216625 -0.006287471 -0.004402065 -0.002946163 0.001930665 -0.002673647 -0.019059843 0.013610861 0.014409587 0.008261147 0.016462377 0.023919866 0.001017042 -0.000673965 0.007352329 -0.000014809 0.000041425 -0.002305115 -0.001589086 -0.001837563 -0.000022635 -0.000387406 0.000813609 0.007822390 -0.005485516 0.000433725 -0.002949971 0.003715108 -0.003309889 -0.001935018 0.000274843 -0.001863519 0.007559846 -0.005127835 -0.001371114 -0.002921918 0.002884599 0.006652393 -0.001256320 -0.001326500 -0.003311598 -0.004782855 -0.004748985 -0.000753060 0.001255183 -0.004084647 0.002564969 -0.001175783 0.057886588 0.011822604 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1031.45723913569 -1031.45727280095 -0.000033665260 -1031.45727000911 0.000002791833 -1031.45727326515 -0.000003256040 -1031.45727582805 -0.000002562901 -1031.45727570320 0.000000124854 -1031.45727569757 0.000000005630 -1031.45727596876 -0.000000271185 -1031.45727599173 -0.000000022970 -1031.45727599188 -0.000000000153 -1031.45727599190 -0.000000000026 -1031.45727599190 0.000000000009 -1031.45727599 12 1.028006816138e+03 -3.451367972170e+03 8.849288739662e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=27386083. IVT= 63230 IEndB= 63230 NGot= 939524096 MDV= 913103437 LenX= 913103437 LenY= 913088596 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= 7260 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 O O O O O O O O O O O O O O O O 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 -88.106537 -88.053149 -9.984655 -9.939753 -9.925336 -9.915515 -9.898189 -9.891319 -7.707553 -7.655025 -5.730474 -5.724603 -5.718586 -5.677571 -5.673674 -5.664806 -0.776017 -0.745111 -0.679169 -0.647540 -0.625881 -0.603136 -0.518756 -0.472367 -0.433296 -0.418756 -0.403298 -0.395422 -0.384379 -0.371503 -0.353884 -0.344593 -0.322251 -0.310417 -0.305878 -0.299979 -0.282150 -0.279996 -0.208390 -0.183704 -0.092911 -0.007008 0.012029 0.071837 0.084591 0.086663 0.103467 0.111615 0.120692 0.135038 0.142518 0.150065 0.156383 0.161869 0.176355 0.181390 0.184863 0.206094 0.216552 0.221913 0.243590 0.255009 0.266792 0.282577 0.287563 0.311406 0.327313 0.340568 0.341542 0.350900 0.355335 0.372354 0.384340 0.414378 0.435877 0.459522 0.471352 0.494503 0.541510 0.568537 0.581500 0.606925 0.620311 0.648220 0.761524 0.790788 0.828158 0.854763 0.888157 0.923943 0.950313 0.988020 0.996486 1.032051 1.040672 1.070428 1.081633 1.115243 1.134471 1.186932 1.217398 1.226185 1.280973 1.331748 5.114958 5.119124 5.127412 5.156115 5.181954 5.281656 7.305710 7.428825 22.400717 22.478643 22.586973 22.620555 22.623592 22.651542 191.527678 191.679019 121.096033 121.096158 15.958539 15.956983 15.959980 15.955818 15.957139 15.957135 18.392664 18.391284 17.452773 17.462109 17.470900 17.451171 17.460702 17.471129 1.711923 1.467785 1.865585 1.729062 1.344535 1.871349 1.299717 1.847913 0.962044 1.238877 1.048985 0.994399 1.103720 1.246715 1.171975 1.120121 1.462997 1.331450 1.555909 1.150161 1.644119 1.520441 1.914984 1.908121 1.817017 2.013777 2.389997 1.141011 1.148044 1.592722 1.089393 1.150572 1.138230 1.116539 1.050090 1.005767 1.248785 1.024826 1.066494 1.055682 1.039042 1.223245 1.489216 1.389217 1.359983 1.362953 1.380118 1.502072 1.472593 1.283479 1.463922 1.484152 1.298595 2.504117 2.024585 1.581292 1.837367 2.156328 1.705624 2.339512 2.270783 2.259371 2.960073 2.540340 2.705064 2.669203 2.690096 2.426069 2.675896 2.776212 3.070375 2.713858 3.039875 2.950005 3.124476 2.634552 3.122426 2.953467 2.600682 2.608715 2.615126 2.595974 2.692809 2.608185 2.618786 2.556152 2.643536 2.793190 13.857231 13.861375 13.843173 13.862382 13.932699 13.881901 29.672351 29.754222 57.404732 57.409456 57.393709 57.391509 57.396329 57.373312 495.040652 495.227182 1.028006816138D+03 PT473S 2017-11-28T05:56:15.000+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 S C C C C C C H H H H H H H H H H H H 0.377236 0.121827 -0.044508 -0.705551 -0.687116 -0.707499 -0.570922 -0.596840 0.221961 0.268861 0.259990 0.208436 0.222186 0.240479 0.211068 0.225838 0.219451 0.264385 0.235363 0.235353 0.00000 -9.91552 -9.89819 -9.89132 -7.70755 -7.65503 -5.73047 -5.72460 -5.71859 -5.67757 -5.67367 -5.66481 -0.77602 -0.74511 -0.67917 -0.64754 -0.62588 -0.60314 -0.51876 -0.47237 -0.43330 -0.41876 -0.40330 -0.39542 -0.38438 -0.37150 -0.35388 -0.34459 -0.32225 -0.31042 -0.30588 -0.29998 -0.28215 -0.28000 -0.20839 -0.18370 -0.09291 -0.00701 0.01203 0.07184 0.08459 0.08666 0.10347 0.11162 0.12069 0.13504 0.14252 0.15006 0.15638 0.16187 0.17635 0.18139 0.18486 0.20609 0.21655 0.22191 0.24359 0.25501 0.26679 0.28258 0.28756 0.31141 0.32731 0.34057 0.34154 0.35090 0.35533 0.37235 0.38434 0.41438 0.43588 0.45952 0.47135 0.49450 0.54151 0.56854 0.58150 0.60692 0.62031 0.64822 0.76152 0.79079 0.82816 0.85476 0.88816 0.92394 0.95031 0.98802 0.99649 1.03205 1.04067 1.07043 1.08163 1.11524 1.13447 1.18693 1.21740 1.22619 1.28097 1.33175 5.11496 5.11912 5.12741 5.15611 5.18195 5.28166 7.30571 7.42883 22.40072 22.47864 22.58697 22.62056 22.62359 22.65154 191.52768 191.67902 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -88.10654 -88.05315 -9.98466 -9.93975 -9.92534 -9.91552 -9.89819 -9.89132 -7.70755 -7.65503 -5.73047 -5.72460 -5.71859 -5.67757 -5.67367 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0.11825 0.01824 0.07296 -0.22199 -0.25612 0.02652 -0.30951 0.00862 0.29021 -0.57479 0.37785 -0.08351 0.00358 0.20412 -0.12246 -0.42505 0.29286 -0.17141 -0.32631 -0.74998 -0.86037 0.55298 -0.19891 -1.40649 0.46942 0.43701 -0.13104 -1.05859 -0.64855 -0.31472 0.40653 1.25575 0.53091 0.06528 -0.27601 -0.23080 0.01111 0.04158 -0.06155 -0.01042 0.03451 -0.10579 -0.06560 0.02640 -0.10619 0.02511 -0.05814 -0.11938 -0.04251 -0.02806 -0.01390 0.00437 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 C 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 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 C 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 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|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 0.74110 1.22725 0.97883 1.00730 1.08795 0.85265 1.78950 1.80290 1.80157 0.21176 0.21024 0.21047 0.59112 0.75550 0.73854 0.29657 0.71801 0.68453 0.74106 1.22734 0.97759 1.00963 1.06921 0.91005 1.79575 1.79751 1.80233 0.21206 0.21207 0.21114 0.65641 0.67231 0.73738 0.46784 0.66099 0.76249 1.17435 0.81418 0.72337 0.55275 0.83039 0.86438 0.90768 0.01242 0.02073 0.15505 1.17440 0.81412 0.72110 0.78021 0.83514 0.88946 0.89651 0.09172 0.23906 0.21432 1.17426 0.81434 0.72489 0.69025 0.91628 0.86995 0.91721 0.21260 0.13814 0.21346 1.17427 0.81432 0.72542 0.69501 0.89563 0.89342 0.90945 0.19280 0.18036 0.20335 1.17474 0.81398 0.77945 0.66512 0.86921 0.78490 0.81773 0.10498 0.24571 0.23315 1.17424 0.81429 0.73033 0.66993 0.95316 0.89194 0.87482 0.21296 0.13698 0.12298 0.51393 0.26365 0.51130 0.22661 0.50970 0.23790 0.50935 0.28770 0.51085 0.27132 0.50966 0.25365 0.50939 0.28342 0.50994 0.26597 0.51105 0.27377 0.50516 0.23428 0.50378 0.26363 0.50357 0.26412 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 S S C C C C C C H H H H H H H H H H H H 0.294196 0.076835 -0.055296 -0.656028 -0.671366 -0.684030 -0.488971 -0.581629 0.222419 0.262087 0.252402 0.202944 0.217830 0.236690 0.207190 0.224090 0.215177 0.260561 0.232591 0.232306 0.00000 -1.46150071e+00 1.00154481e+00 8.44221828e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.7148 2.5457 2.1458 4.9884 -73.2763 -67.3349 -64.9619 5.4365 4.4694 -0.7285 -4.7520 1.1895 3.5625 5.4365 4.4694 -0.7285 -122.5664 68.8110 10.6609 -29.3254 36.1235 7.6853 -26.0261 21.4390 2.3142 -0.5230 -2522.7321 -431.8892 -249.5182 231.1999 42.8447 186.3029 -71.2294 12.9895 -73.3423 -490.2822 -436.4165 -118.6288 -23.1103 8.0566 66.0824 0 -1031.457276 4.892E-9 3.912E-5 -3.5329596,0.8843451,2.6486145,4.041934,3.3229099,-0.5416254 C01 [X(C6H12S2)] -1.4615007 1.0015448 0.8442218 @ -0.000010442 0.000046442 0.000089705 0.000134145 -0.000030253 -0.000012270 -0.000022037 0.000036224 -0.000029326 -0.000002301 -0.000033593 -0.000072790 0.000019216 0.000030887 -0.000008923 -0.000017816 -0.000005249 -0.000020452 -0.000159080 -0.000041682 -0.000051090 0.000045371 -0.000065229 -0.000042059 -0.000001522 -0.000016701 0.000017305 -0.000006905 -0.000000573 0.000018241 0.000012741 0.000014504 0.000032676 -0.000000297 -0.000001559 0.000047304 -0.000030708 -0.000002208 -0.000008694 0.000020765 -0.000019450 -0.000012250 0.000005709 0.000003861 0.000031365 -0.000019623 -0.000007184 -0.000020445 0.000023546 0.000025332 -0.000012902 0.000002708 0.000014908 0.000023961 -0.000014093 0.000016993 0.000025527 0.000020623 0.000034529 0.000005117 136.1942 AuxInfo=1/0/N:5,6,8,4,3,7,2,1/E:(1,2)/CRV:6.3,7.1/rA:20SS1CCCCC3CHHHHHHHHHHHH/rB:;;s1s3;s3;s3;s1s2;s7;s3;s4;s4;s5;s5;s5;s6;s6;s6;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000219229 EM64L-G09RevD.01 28-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C6H12S2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 136.1942 0 1 AuxInfo=1/0/N:5,6,8,4,3,7,2,1/E:(1,2)/CRV:6.3,7.1/rA:20SS1CCCCC3CHHHHHHHHHHHH/rB:;;s1s3;s3;s3;s1s2;s7;s3;s4;s4;s5;s5;s5;s6;s6;s6;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8168.inp" -scrdir="/scratch/" chk=000219229-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 000219229 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 32 32 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000154 0.000056 0.061920 0.021600 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.293382e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 506.9750099128 120 264 120 40 40 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 0 136.1942 AuxInfo=1/0/N:5,6,8,4,3,7,2,1/E:(1,2)/CRV:6.3,7.1/rA:20SS1CCCCC3CHHHHHHHHHHHH/rB:;;s1s3;s3;s3;s1s2;s7;s3;s4;s4;s5;s5;s5;s6;s6;s6;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 3.012134 0.000000 2.832664 5.804352 0.000000 1.913056 4.579126 1.545127 0.000000 3.296764 6.190017 1.546849 2.564983 0.000000 4.224208 7.073628 1.549930 2.518992 2.549805 0.000000 1.816877 1.687793 4.342429 2.981451 4.902461 5.492798 0.000000 2.857906 2.822069 4.637189 3.097581 5.386585 5.428129 1.513183 0.000000 2.916605 5.854234 1.109330 2.163957 2.173288 2.167261 4.545604 5.045694 0.000000 2.479817 4.745464 2.195327 1.103465 3.523422 2.706330 3.127396 2.938310 2.541980 0.000000 2.490968 4.779872 2.195689 1.104379 2.775245 2.850997 3.156741 2.964058 3.089965 1.805174 0.000000 3.761031 6.453223 2.195530 2.836397 1.107040 2.806425 5.110052 5.387042 3.099246 3.821769 2.596456 0.000000 4.255247 7.177644 2.193962 3.523203 1.104995 2.793044 5.939362 6.453742 2.514426 4.365456 3.803540 1.787637 0.000000 2.853943 5.571399 2.210072 2.832942 1.104480 3.523656 4.507974 5.266183 2.540195 3.864655 3.100947 1.788283 1.787517 0.000000 4.610422 7.316352 2.202485 2.786686 2.824575 1.106880 5.682423 5.415105 3.098084 3.049701 2.672258 2.628422 3.173537 3.843092 0.000000 5.016853 7.962124 2.194402 3.488822 2.778477 1.105103 6.441630 6.489276 2.517358 3.735166 3.852599 3.129745 2.564764 3.799919 1.785979 0.000000 4.494620 7.166535 2.211880 2.773377 3.522646 1.105780 5.570181 5.358881 2.516152 2.497946 3.238396 3.835413 3.803054 4.389209 1.791772 1.787607 0.000000 3.800569 2.838112 5.737403 4.197864 6.451234 6.500566 2.147480 1.100379 6.123067 3.984621 4.008278 6.409039 7.528216 6.276746 6.444485 7.571593 6.384390 0.000000 3.095309 3.557000 4.417506 2.921245 5.000491 5.090586 2.175131 1.107393 5.050445 2.976315 2.400837 4.788901 6.086096 4.981075 4.872014 6.157367 5.159858 1.795575 0.000000 3.108144 3.546722 4.419142 2.930704 5.447918 5.007429 2.174465 1.107479 4.741931 2.385572 3.005664 5.541651 6.447112 5.489015 5.080455 6.079234 4.730647 1.794476 1.783195 0.000000 C6H12S2 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 0 136.1942 AuxInfo=1/0/N:5,6,8,4,3,7,2,1/E:(1,2)/CRV:6.3,7.1/rA:20SS1CCCCC3CHHHHHHHHHHHH/rB:;;s1s3;s3;s3;s1s2;s7;s3;s4;s4;s5;s5;s5;s6;s6;s6;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;; 3.4347274 0.5734707 0.5169022 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= 3240 NPrTT= 15080 LenC2= 3021 LenP2D= 9854. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 4.82D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 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= 117 117 117 117 117 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -1031.24513994621 -1031.29624156914 -0.051101622927 -1031.44357937043 -0.147337801285 -1031.43424794335 0.009331427072 -1031.44947939566 -0.015231452305 -1031.45717846188 -0.007699066221 -1031.45721636029 -0.000037898415 -1031.45724166852 -0.000025308225 -1031.45724323632 -0.000001567798 -1031.45727584567 -0.000032609350 -1031.45727601158 -0.000000165909 -1031.45727595695 0.000000054627 -1031.45727603626 -0.000000079306 -1031.45727605248 -0.000000016229 -1031.45727605309 -0.000000000601 -1031.45727605313 -0.000000000047 -1031.45727605314 -0.000000000010 -1031.45727605 17 1.028006717469e+03 -3.451367573121e+03 8.849285696870e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=27386283. IVT= 63430 IEndB= 63430 NGot= 939524096 MDV= 913103237 LenX= 913103237 LenY= 913088396 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= 7260 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= 939523772 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=27376764. 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= 7260 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= 5.08D-15 1.59D-09 XBig12= 4.34D+02 1.68D+01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 5.08D-15 1.59D-09 XBig12= 2.48D+02 3.75D+00. 60 vectors produced by pass 2 Test12= 5.08D-15 1.59D-09 XBig12= 6.91D-01 1.33D-01. 60 vectors produced by pass 3 Test12= 5.08D-15 1.59D-09 XBig12= 2.06D-04 2.17D-03. 29 vectors produced by pass 4 Test12= 5.08D-15 1.59D-09 XBig12= 1.51D-08 1.49D-05. 4 vectors produced by pass 5 Test12= 5.08D-15 1.59D-09 XBig12= 1.71D-12 1.61D-07. 1 vectors produced by pass 6 Test12= 5.08D-15 1.59D-09 XBig12= 3.70D-16 2.75D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 274 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 104.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 160.917 -9.602 87.858 0.486 3.276 64.311 326.656 -35.804 153.978 0.405 11.940 104.842 (Enter /mnt/data/applications/G09/g09/l716.exe) PT439.500S 2017-11-28T05:58:18.000+01:00 -88.10655 -88.05316 -9.98466 -9.93975 -9.92533 -9.91552 -9.89819 -9.89131 -7.70757 -7.65504 -5.73049 -5.72461 -5.71860 -5.67758 -5.67369 -5.66482 -0.77602 -0.74511 -0.67917 -0.64754 -0.62588 -0.60314 -0.51875 -0.47237 -0.43329 -0.41876 -0.40330 -0.39542 -0.38438 -0.37151 -0.35388 -0.34459 -0.32225 -0.31042 -0.30588 -0.29998 -0.28216 -0.28000 -0.20840 -0.18370 -0.09292 -0.00701 0.01202 0.07184 0.08459 0.08666 0.10347 0.11162 0.12070 0.13504 0.14252 0.15007 0.15639 0.16188 0.17636 0.18140 0.18487 0.20609 0.21655 0.22192 0.24359 0.25500 0.26680 0.28258 0.28757 0.31140 0.32734 0.34057 0.34154 0.35090 0.35534 0.37237 0.38435 0.41438 0.43588 0.45952 0.47134 0.49452 0.54150 0.56856 0.58149 0.60693 0.62028 0.64821 0.76153 0.79078 0.82816 0.85475 0.88816 0.92396 0.95032 0.98802 0.99648 1.03206 1.04067 1.07043 1.08163 1.11525 1.13447 1.18693 1.21740 1.22618 1.28097 1.33176 5.11496 5.11912 5.12740 5.15612 5.18194 5.28164 7.30570 7.42881 22.40071 22.47865 22.58697 22.62055 22.62360 22.65154 191.52767 191.67900 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 S C C C C C C H H H H H H H H H H H H 0.294136 0.076831 -0.055236 -0.655952 -0.671324 -0.684083 -0.488969 -0.581584 0.222410 0.262058 0.252371 0.202922 0.217810 0.236681 0.207203 0.224094 0.215182 0.260550 0.232595 0.232304 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 S S C C C C C C 0.294136 0.076831 0.167174 -0.141524 -0.013910 -0.037603 -0.488969 0.143865 0.00000 -1.61133354e+00 1.09941129e+00 2.16185293e-01 1.60916824e+02 -9.60223510e+00 8.78578612e+01 4.85964703e-01 3.27624020e+00 6.43112302e+01 -15.6625 -0.0029 -0.0018 -0.0018 2.3178 10.2981 17.1200 48.0147 99.1358 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 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 -0.7090 47.8111 99.1272 106.5807 143.3763 197.3721 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