Gaussian 09 GINC-KIMIK2034 CBGUSER 000298612 EM64L-G09RevD.01 18-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 144.14999999999998 0 1 AuxInfo=1/0/N:7,10,8,6,3,9,4,5,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.1/rA:20SO1C3C3C3C3CCC3CHHHHHHHHHH/rB:;;s1s3;s1;s3s5;s3;s4;s2s5;s9;s6;s7;s7;s7;s8;s8;s8;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22201.inp" -scrdir="/scratch/" chk=000298612.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 000298612 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 32 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 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 R20 1 1 2 3 3 3 4 5 5 6 7 7 7 8 8 8 9 10 10 10 4 5 9 4 6 7 8 6 9 11 12 13 14 15 16 17 10 18 19 20 1.7415 1.7335 1.2136 1.3754 1.4432 1.4853 1.4704 1.3674 1.4678 1.082 1.0999 1.0982 1.0999 1.1031 1.1031 1.1007 1.5026 1.0975 1.0975 1.1008 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 1 1 3 1 1 6 3 3 5 3 3 3 12 12 13 4 4 4 15 15 16 2 2 5 9 9 9 18 18 19 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 5 6 7 7 3 8 8 6 9 9 5 11 11 12 13 14 13 14 14 15 16 17 16 17 17 5 10 10 18 19 20 19 20 20 92.819 112.6974 125.8857 121.4169 110.4533 119.7488 129.7979 110.6361 117.7269 131.637 113.3941 121.6776 124.9283 111.2398 112.4043 111.24 107.126 107.4409 107.1258 111.2876 111.2875 113.4108 107.0747 106.7105 106.7107 120.947 122.146 116.907 111.6859 111.6859 110.8348 107.6569 107.3792 107.3792 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 4 4 6 6 7 7 4 4 7 7 4 4 4 6 6 6 1 1 1 3 3 3 1 1 9 9 1 1 6 6 2 2 2 5 5 5 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 9 9 9 9 9 9 4 4 5 5 4 4 4 4 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 6 6 6 6 9 9 9 9 10 10 10 10 10 10 3 8 6 9 1 8 1 8 5 11 5 11 12 13 14 12 13 14 15 16 17 15 16 17 3 11 3 11 2 10 2 10 18 19 20 18 19 20 -0.0001 179.9999 0.0002 -179.9997 0.0 179.9999 179.9996 -0.0004 0.0002 -179.9999 -179.9995 0.0005 -120.1257 0.0042 120.1341 59.874 -179.9961 -59.8663 120.3282 -120.3308 -0.0012 -59.6718 59.6693 179.9988 -0.0002 179.9998 179.9996 -0.0003 -0.0003 179.9996 179.9999 -0.0002 -119.688 119.6871 -0.0004 60.3122 -60.3128 179.9997 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 102 120 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= 3570 NPrTT= 17630 LenC2= 3389 LenP2D= 11647. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 1.29D-03 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00732 0.00960 0.01157 0.01190 0.01437 0.01541 0.01678 0.01779 0.02043 0.02142 0.02420 0.07100 0.07222 0.07322 0.07351 0.07436 0.07488 0.11381 0.15521 0.16000 0.16000 0.16000 0.16000 0.16000 0.16102 0.16173 0.16266 0.17949 0.23504 0.24030 0.25000 0.25004 0.25036 0.26669 0.27844 0.30451 0.32159 0.33339 0.33376 0.33484 0.33631 0.33698 0.33711 0.33876 0.33914 0.33979 0.34145 0.34775 0.35727 0.35828 0.38962 0.47337 0.51712 0.86476 RFO step: Lambda=-1.34411072D-06. 1 2 3 0.00197836 0.00000626 0.00000000 0.00000368 0.00000081 0.00000081 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 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 3.40561 3.42208 2.40126 2.64593 2.71757 2.86102 2.84679 2.63846 2.77683 2.06752 2.09025 2.08350 2.09025 2.09087 2.09090 2.08353 2.88979 2.08907 2.08902 2.07967 1.57435 1.96140 2.16743 2.15435 1.95514 2.08704 2.24101 1.92837 2.07943 2.27539 2.00552 2.14219 2.13548 1.94026 1.95184 1.94024 1.87791 1.87206 1.87797 1.93958 1.93986 1.95103 1.87533 1.87732 1.87731 2.11947 2.11522 2.04847 1.93709 1.93690 1.89712 1.88073 1.90584 1.90580 0.00057 -3.14112 -0.00042 3.14046 -0.00057 3.14113 3.14133 -0.00015 0.00025 -3.14117 3.14153 0.00011 -2.09915 0.00030 2.09981 1.04279 -3.14094 -1.04144 2.09779 -2.09774 0.00011 -1.04392 1.04374 3.14159 0.00019 -3.14157 -3.14059 0.00083 -0.00310 -3.13684 3.13762 0.00388 -2.09289 2.09946 0.00336 1.04087 -1.04997 3.13712 -0.00015 -0.00009 -0.00001 0.00002 -0.00001 -0.00004 -0.00009 0.00002 -0.00002 0.00001 0.00001 0.00002 0.00001 0.00002 0.00003 0.00001 -0.00007 -0.00001 0.00005 0.00004 0.00000 -0.00004 0.00006 -0.00002 0.00005 -0.00008 0.00003 0.00002 -0.00006 0.00004 -0.00003 -0.00001 0.00004 0.00001 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00004 0.00004 0.00000 -0.00004 -0.00002 -0.00002 0.00001 -0.00001 0.00000 -0.00005 0.00014 0.00001 -0.00004 0.00000 -0.00006 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00014 -0.00013 0.00015 -0.00012 -0.00012 -0.00012 -0.00015 0.00015 0.00014 0.00012 0.00083 0.00067 0.00023 0.00005 -0.00050 0.00034 0.00011 0.00013 0.00007 0.00002 0.00000 -0.00011 0.00001 -0.00005 -0.00005 0.00002 0.00015 -0.00004 0.00000 -0.00015 -0.00063 -0.00011 -0.00016 0.00027 0.00037 0.00018 -0.00055 0.00027 0.00030 -0.00057 0.00010 0.00006 -0.00017 -0.00001 -0.00014 0.00001 0.00009 -0.00003 0.00009 -0.00042 -0.00039 -0.00033 0.00046 0.00037 0.00038 -0.00003 0.00021 -0.00017 -0.00070 -0.00041 -0.00013 0.00026 0.00052 0.00050 -0.00030 -0.00015 0.00024 0.00010 0.00029 0.00012 0.00016 -0.00001 -0.00011 -0.00017 0.00002 -0.00004 -0.00001 0.00000 0.00003 -0.00015 -0.00014 -0.00011 -0.00009 -0.00005 -0.00006 0.00009 0.00013 0.00012 -0.00012 -0.00006 0.00004 0.00010 0.00314 -0.00238 0.00297 -0.00255 -0.00275 -0.00235 -0.00263 0.00275 0.00316 0.00288 -0.00131 -0.00070 -0.00005 -0.00016 0.00049 -0.00050 -0.00030 -0.00028 -0.00078 -0.00003 -0.00005 0.00010 -0.00005 0.00004 0.00004 -0.00008 -0.00034 0.00000 0.00001 0.00019 0.00084 0.00015 0.00014 -0.00029 -0.00047 -0.00064 0.00111 -0.00050 -0.00066 0.00116 -0.00003 0.00007 -0.00004 0.00002 0.00012 0.00002 -0.00010 0.00004 -0.00011 0.00059 0.00055 0.00044 -0.00065 -0.00052 -0.00052 0.00007 -0.00076 0.00071 0.00098 0.00103 -0.00005 -0.00042 -0.00079 -0.00080 0.00032 0.00026 -0.00041 -0.00015 -0.00015 -0.00008 -0.00005 0.00002 -0.00018 0.00009 -0.00027 0.00000 0.00015 0.00011 0.00006 0.00026 0.00022 0.00017 0.00002 -0.00004 -0.00003 -0.00006 -0.00012 -0.00011 0.00042 0.00015 0.00012 -0.00015 0.00145 -0.00201 0.00176 -0.00169 -0.00131 -0.00212 -0.00173 0.00213 0.00133 0.00172 -0.00048 -0.00003 0.00018 -0.00012 -0.00001 -0.00016 -0.00019 -0.00015 -0.00071 -0.00001 -0.00005 -0.00001 -0.00005 -0.00001 -0.00001 -0.00006 -0.00019 -0.00004 0.00001 0.00004 0.00021 0.00004 -0.00002 -0.00002 -0.00009 -0.00046 0.00056 -0.00023 -0.00036 0.00059 0.00007 0.00013 -0.00020 0.00001 -0.00002 0.00003 -0.00002 0.00001 -0.00002 0.00017 0.00015 0.00011 -0.00019 -0.00014 -0.00014 0.00004 -0.00055 0.00054 0.00028 0.00063 -0.00018 -0.00016 -0.00028 -0.00031 0.00002 0.00011 -0.00018 -0.00005 0.00014 0.00004 0.00011 0.00001 -0.00028 -0.00008 -0.00025 -0.00005 0.00014 0.00011 0.00009 0.00011 0.00008 0.00006 -0.00007 -0.00009 -0.00009 0.00003 0.00002 0.00002 0.00029 0.00009 0.00015 -0.00005 0.00459 -0.00439 0.00474 -0.00424 -0.00406 -0.00446 -0.00435 0.00489 0.00449 0.00460 3.40514 3.42206 2.40144 2.64582 2.71757 2.86086 2.84660 2.63831 2.77612 2.06751 2.09020 2.08349 2.09020 2.09087 2.09089 2.08347 2.88959 2.08903 2.08903 2.07972 1.57456 1.96144 2.16741 2.15434 1.95504 2.08658 2.24156 1.92814 2.07907 2.27598 2.00559 2.14232 2.13527 1.94028 1.95181 1.94026 1.87790 1.87207 1.87795 1.93975 1.94001 1.95114 1.87515 1.87718 1.87716 2.11950 2.11467 2.04901 1.93736 1.93752 1.89694 1.88057 1.90556 1.90550 0.00059 -3.14101 -0.00060 3.14041 -0.00043 3.14117 3.14144 -0.00014 -0.00004 -3.14125 3.14128 0.00006 -2.09901 0.00042 2.09990 1.04289 -3.14086 -1.04138 2.09772 -2.09783 0.00002 -1.04389 1.04375 -3.14158 0.00048 -3.14149 -3.14044 0.00078 0.00149 -3.14123 -3.14083 -0.00036 -2.09695 2.09500 -0.00099 1.04576 -1.04548 -3.14146 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000152 0.000056 0.008236 0.001977 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.607593e-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 3 3 3 4 5 5 6 7 7 7 8 8 8 9 10 10 10 4 5 9 4 6 7 8 6 9 11 12 13 14 15 16 17 10 18 19 20 1.8022 1.8109 1.2707 1.4002 1.4381 1.514 1.5065 1.3962 1.4694 1.0941 1.1061 1.1025 1.1061 1.1064 1.1065 1.1026 1.5292 1.1055 1.1055 1.1005 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 6 1 1 3 1 1 6 3 3 5 3 3 3 12 12 13 4 4 4 15 15 16 2 2 5 9 9 9 18 18 19 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 5 6 7 7 3 8 8 6 9 9 5 11 11 12 13 14 13 14 14 15 16 17 16 17 17 5 10 10 18 19 20 19 20 20 90.2038 112.3798 124.1849 123.4353 112.0211 119.5788 128.4002 110.4875 119.1425 130.37 114.9078 122.7385 122.3537 111.1688 111.8319 111.1674 107.5965 107.2609 107.5996 111.1297 111.1457 111.7857 107.4488 107.5626 107.5617 121.4365 121.1932 117.3687 110.987 110.9761 108.6968 107.7576 109.1965 109.1945 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001 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 5 5 4 4 6 6 7 7 4 4 7 7 4 4 4 6 6 6 1 1 1 3 3 3 1 1 9 9 1 1 6 6 2 2 2 5 5 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 9 9 9 9 9 4 4 5 5 4 4 4 4 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 6 6 6 6 9 9 9 9 10 10 10 10 10 3 8 6 9 1 8 1 8 5 11 5 11 12 13 14 12 13 14 15 16 17 15 16 17 3 11 3 11 2 10 2 10 18 19 20 18 19 0.0326 -179.9729 -0.0243 179.9351 -0.0327 179.9735 179.9852 -0.0086 0.0142 -179.976 179.9964 0.0062 -120.2725 0.0174 120.3101 59.7473 -179.9628 -59.67 120.1944 -120.1917 0.0063 -59.8122 59.8017 -180.0003 0.0109 -179.9989 -179.9426 0.0477 -0.1777 -179.7278 -180.2276 0.2223 -119.9139 120.2901 0.1927 59.6374 -60.1586 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.14999999999998 AuxInfo=1/0/N:7,10,8,6,3,9,4,5,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.1/rA:20SO1C3C3C3C3CCC3CHHHHHHHHHH/rB:;;s1s3;s1;s3s5;s3;s4;s2s5;s9;s6;s7;s7;s7;s8;s8;s8;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.940172 0.000000 2.568749 4.658588 0.000000 1.741515 4.484391 1.375359 0.000000 1.733527 2.336551 2.349483 2.516932 0.000000 2.558497 3.641161 1.443242 2.346577 1.367446 0.000000 4.023248 6.074880 1.485330 2.548087 3.739462 2.554211 0.000000 2.781403 5.710132 2.577323 1.470399 3.947583 3.783392 3.188042 0.000000 2.743577 1.213636 3.790177 3.936230 1.467798 2.586785 5.113947 5.316328 0.000000 4.121886 2.381417 4.493431 5.013900 2.531450 3.072804 5.562462 6.466774 1.502558 0.000000 3.611925 4.154753 2.212171 3.355133 2.175964 1.081980 2.807180 4.738971 2.969579 2.899493 0.000000 4.607584 6.413692 2.144653 3.267290 4.121212 2.872176 1.099856 3.939851 5.391386 5.663347 2.867510 0.000000 4.403936 6.802082 2.157726 2.711911 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-0.34593 -0.16859 0.00000 -0.01043 -0.00871 -0.10793 -0.03694 0.05781 -0.05027 -0.11071 0.06554 -0.03321 -0.03196 0.06897 -0.01831 -0.02266 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 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74104 1.22734 0.97797 1.00636 1.09163 0.85065 1.79170 1.79999 1.80576 0.21114 0.20960 0.20939 0.62339 0.73342 0.79795 0.27348 0.49806 0.81256 1.13245 0.85922 0.97420 0.84146 1.29740 1.14387 0.96285 0.38748 0.24329 0.34686 1.17432 0.81404 0.75277 0.31407 0.90449 0.90176 0.80930 -0.12178 -0.20497 0.20294 1.17434 0.81391 0.74533 0.61199 0.87447 0.91960 0.81950 0.00617 0.01002 0.29516 1.17430 0.81388 0.74824 0.62061 0.92290 0.86800 0.85873 -0.01348 -0.05531 0.30866 1.17433 0.81394 0.74850 0.55312 0.91296 0.94342 0.77996 0.05121 0.16475 0.23192 1.17414 0.81431 0.72252 0.72371 0.91179 0.91247 0.93075 0.19746 0.21428 0.22559 1.17413 0.81433 0.72308 0.70402 0.89342 0.92788 0.93458 0.16067 0.23540 0.20661 1.17453 0.81386 0.79394 0.25540 0.91624 0.89856 0.69395 0.02455 0.05416 0.14476 1.17417 0.81426 0.72934 0.69763 0.92670 0.90155 0.92671 0.23562 0.17562 0.20688 0.51789 0.21557 0.51076 0.25093 0.51367 0.25089 0.51076 0.25093 0.50683 0.25140 0.50683 0.25140 0.50926 0.24708 0.50831 0.25033 0.50831 0.25033 0.50604 0.23431 3.4585 -3.2875 -0.0541 4.7720 -64.8128 -65.6485 -67.8595 9.6307 -0.0998 -0.2387 1.2941 0.4585 -1.7526 9.6307 -0.0998 -0.2387 19.0270 -29.3341 -0.7380 8.5922 -26.4765 -0.9293 -6.3464 -8.3812 -0.5245 0.3578 -1745.3702 -677.4953 -93.4935 57.2817 17.5966 -8.4697 1.7236 17.3806 2.2020 -417.5650 -302.6526 -128.5691 -1.1234 6.1359 -9.8193 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.14999999999998 AuxInfo=1/0/N:7,10,8,6,3,9,4,5,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.1/rA:20SO1C3C3C3C3CCC3CHHHHHHHHHH/rB:;;s1s3;s1;s3s5;s3;s4;s2s5;s9;s6;s7;s7;s7;s8;s8;s8;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 3.054824 0.000000 2.664683 4.761566 0.000000 1.802172 4.606443 1.400168 0.000000 1.810889 2.391985 2.389295 2.559368 0.000000 2.645489 3.719414 1.438077 2.358353 1.396213 0.000000 4.136328 6.210312 1.513984 2.575798 3.818522 2.599903 0.000000 2.863125 5.890334 2.617298 1.506456 4.031697 3.823106 3.187366 0.000000 2.833773 1.270692 3.820879 3.992036 1.469436 2.601238 5.179216 5.423665 0.000000 4.239166 2.442530 4.513981 5.072041 2.561981 3.090838 5.612655 6.568749 1.529209 0.000000 3.702493 4.188767 2.228649 3.387406 2.186638 1.094087 2.884447 4.796615 2.939986 2.852366 0.000000 4.731480 6.554365 2.173731 3.301622 4.209295 2.928850 1.106110 3.944648 5.462960 5.718339 2.957293 0.000000 4.479120 6.923781 2.179279 2.714056 4.566506 3.510394 1.102538 2.752941 5.998459 6.588025 3.945836 1.782254 0.000000 4.731717 6.552579 2.173714 3.301812 4.208954 2.928335 1.106112 3.944944 5.462104 5.715147 2.956318 1.781301 1.782290 0.000000 3.600010 6.549614 2.971707 2.166870 4.620857 4.255627 3.206185 1.106443 6.025526 7.088682 5.138925 4.124734 2.594934 3.719889 0.000000 3.600168 6.551708 2.971904 2.167080 4.621429 4.256128 3.206172 1.106455 6.026543 7.091402 5.139536 3.719543 2.594908 4.124901 1.783995 0.000000 2.857407 5.884316 3.501055 2.172078 4.396842 4.510192 4.260701 1.102556 5.652257 6.954928 5.557279 4.996167 3.853204 4.996498 1.782150 1.782150 0.000000 4.575834 3.168462 4.459968 5.174767 2.858332 3.065914 5.404102 6.663307 2.184380 1.105486 2.634030 5.589940 6.413969 5.294237 7.020471 7.246504 7.141679 0.000000 4.580986 3.170332 4.465932 5.181416 2.861858 3.070245 5.410066 6.670769 2.184224 1.105461 2.636478 5.303151 6.420796 5.591728 7.251344 7.030980 7.149088 1.785941 0.000000 4.985155 2.540507 5.574290 6.027262 3.471470 4.166705 6.709039 7.502330 2.151411 1.100516 3.947645 6.807781 7.673402 6.803744 8.048867 8.052442 7.793763 1.798137 1.798094 0.000000 2.0970465 0.7694060 0.5689810 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= 126 126 126 126 126 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 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= 3570 NPrTT= 17630 LenC2= 3372 LenP2D= 11558. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 1.44D-03 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 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= 126 126 126 126 126 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -783.203196273514 -783.214717372934 -0.011521099420 -783.461017177985 -0.246299805051 -783.462828054547 -0.001810876562 -783.519724083941 -0.056896029394 -783.526369640397 -0.006645556456 -783.526884330853 -0.000514690455 -783.526914692948 -0.000030362095 -783.526922172097 -0.000007479149 -783.527061430987 -0.000139258890 -783.527061461584 -0.000000030596 -783.527061432922 0.000000028662 -783.527061583555 -0.000000150633 -783.527061594432 -0.000000010877 -783.527061594648 -0.000000000217 -783.527061594647 0.000000000002 -783.527061594652 -0.000000000006 -783.527061595 17 7.813143248957e+02 -3.027965650910e+03 8.709754730091e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=35227454. IVT= 69278 IEndB= 69278 NGot= 939524096 MDV= 905369923 LenX= 905369923 LenY= 905353098 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= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.36068170e+00 -1.29339498e+00 -2.12791118e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.007274403 0.051001773 -0.000156889 -0.039538182 0.072606185 0.000415087 -0.010742538 -0.020008217 0.000336504 -0.000411363 -0.001480675 0.000042025 -0.022061565 -0.006636104 0.000493211 0.020612700 -0.012829723 -0.000366548 0.012040898 -0.005868579 -0.000223412 0.019152669 0.008290186 -0.000438144 0.033113647 -0.058877127 -0.000350959 -0.012334971 -0.012144122 0.000318104 -0.004173965 -0.006764811 0.000126097 -0.000079138 -0.003174501 -0.002829358 0.003235791 0.001445629 -0.000075927 0.000039832 -0.003146828 0.002866762 0.002141564 -0.000591757 0.001603470 0.002100084 -0.000588658 -0.001689050 -0.002162405 0.001070067 0.000044149 0.003286132 -0.002958518 0.003798140 0.003138690 -0.002986573 -0.003892279 -0.000083475 0.003642353 -0.000020983 0.072606185 0.016743275 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -783.539601538816 -783.539623429908 -0.000021891092 -783.539615632473 0.000007797435 -783.539624576032 -0.000008943559 -783.539624854073 -0.000000278040 -783.539624887064 -0.000000032991 -783.539624894173 -0.000000007110 -783.539624894234 -0.000000000061 -783.539624894239 -0.000000000005 -783.539624894 9 7.805353176515e+02 -3.002785100825e+03 8.588679012336e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=35227454. IVT= 69278 IEndB= 69278 NGot= 939524096 MDV= 905369923 LenX= 905369923 LenY= 905353098 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= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 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 -88.118703 -18.745778 -9.989629 -9.948506 -9.937750 -9.926188 -9.923052 -9.914057 -9.906637 -9.898638 -7.720003 -5.741747 -5.737104 -5.731791 -0.939632 -0.815203 -0.717545 -0.703339 -0.676123 -0.636469 -0.615096 -0.549398 -0.480287 -0.473108 -0.433424 -0.404424 -0.401640 -0.392366 -0.380845 -0.374808 -0.374663 -0.361555 -0.338967 -0.332382 -0.331578 -0.325994 -0.305100 -0.298432 -0.229133 -0.208581 -0.198075 -0.094470 -0.014494 -0.004245 0.033467 0.049036 0.074457 0.092260 0.106115 0.116673 0.126536 0.133974 0.137188 0.156811 0.157631 0.175253 0.180153 0.184931 0.199710 0.216022 0.220432 0.234803 0.251959 0.252871 0.264525 0.275726 0.282247 0.301892 0.310723 0.319038 0.348364 0.348733 0.356440 0.382528 0.383397 0.389368 0.399462 0.427245 0.442253 0.462423 0.472753 0.475119 0.508752 0.518614 0.528997 0.545099 0.582595 0.595899 0.633522 0.660753 0.721485 0.762359 0.770745 0.828139 0.872673 0.882133 0.888980 0.912084 0.930756 0.949911 1.015663 1.040502 1.056877 1.064364 1.079429 1.085205 1.094593 1.110862 1.129320 1.226146 1.274101 1.305788 1.328586 1.659049 5.091811 5.122238 5.244965 7.490883 22.327418 22.460725 22.573034 22.602424 22.615672 22.625311 22.664578 22.755928 41.545469 191.762184 121.095811 29.117459 15.957197 15.955523 15.953371 15.955886 15.953811 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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 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 0.74108 1.22727 0.97885 1.00605 1.09536 0.87104 1.79067 1.79801 1.80606 0.21152 0.21021 0.20963 0.60632 0.70345 0.79676 0.30586 0.51436 0.83393 1.13256 0.85914 0.97763 0.86811 1.27462 1.12250 0.96117 0.39703 0.27454 0.36230 1.17437 0.81408 0.75280 0.34048 0.89972 0.89020 0.80224 -0.13448 -0.21787 0.20645 1.17448 0.81393 0.74336 0.66153 0.85117 0.89694 0.79704 0.02594 0.01322 0.29463 1.17442 0.81391 0.74539 0.63868 0.90631 0.83329 0.84744 -0.02613 -0.03299 0.30468 1.17438 0.81396 0.74993 0.57221 0.91152 0.93312 0.76972 0.04295 0.15570 0.23841 1.17418 0.81432 0.72134 0.73574 0.90141 0.90545 0.92831 0.19513 0.21113 0.22673 1.17418 0.81434 0.72304 0.71697 0.87833 0.92501 0.93182 0.15792 0.23464 0.20632 1.17463 0.81390 0.79071 0.31385 0.89945 0.88123 0.68152 0.02383 0.03821 0.16453 1.17421 0.81428 0.72831 0.70594 0.92552 0.88653 0.92226 0.23589 0.17169 0.20326 0.51255 0.22728 0.50794 0.25458 0.51178 0.25095 0.50794 0.25461 0.50530 0.25380 0.50530 0.25381 0.50854 0.25113 0.50555 0.25727 0.50560 0.25747 0.50542 0.23400 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 C C C C C C C C H H H H H H H H H H 0.293565 -0.229591 0.472010 -0.272225 -0.204994 -0.361902 -0.813748 -0.762561 0.218142 -0.767879 0.260170 0.237480 0.237269 0.237447 0.240902 0.240897 0.240328 0.237180 0.236936 0.260576 0.00000 1.56874509e+00 -1.36927999e+00 -2.42215263e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.9874 -3.4804 -0.0616 5.2930 -65.7111 -65.4567 -68.4692 10.0372 -0.0878 -0.2497 0.8346 1.0890 -1.9235 10.0372 -0.0878 -0.2497 30.9873 -33.9146 -0.5421 10.6690 -30.4084 -1.0052 -4.8562 -10.3974 -0.4845 0.4027 -1819.2992 -706.3925 -95.0408 64.3042 18.2606 -9.9962 1.9689 18.0099 2.4094 -434.2277 -314.1734 -134.1840 -1.2180 6.3576 -10.2515 0 -783.5396249 8.917E-9 1.455E-4 0.6204726,0.8096125,-1.4300851,7.4624397,-0.0652953,-0.1856182 C01 [X(C8H10O1S1)] 1.5687451 -1.36928 -0.0242215 @ 0.000078541 -0.000104872 0.000016055 -0.000013350 -0.000013611 -0.000328570 0.000086946 -0.000021283 0.000027643 -0.000093475 0.000087337 -0.000030261 0.000044314 0.000049661 -0.000261499 -0.000017697 -0.000015858 -0.000039320 -0.000100211 0.000013122 0.000012325 -0.000186760 -0.000052816 0.000011487 0.000007447 0.000008266 0.000924154 0.000109018 0.000142913 -0.000299846 0.000018700 -0.000017687 -0.000009216 0.000010801 -0.000004714 -0.000008846 0.000024944 0.000003198 0.000001367 0.000012436 -0.000011926 0.000003871 0.000042334 0.000006240 0.000006860 0.000043718 0.000007672 -0.000001100 0.000008983 0.000014904 0.000005114 0.000002189 0.000011993 -0.000003160 -0.000039968 -0.000090580 -0.000014362 -0.000038910 -0.000011959 -0.000012694 144.14999999999998 AuxInfo=1/0/N:7,10,8,6,3,9,4,5,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.1/rA:20SO1C3C3C3C3CCC3CHHHHHHHHHH/rB:;;s1s3;s1;s3s5;s3;s4;s2s5;s9;s6;s7;s7;s7;s8;s8;s8;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000298612 EM64L-G09RevD.01 18-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C8H10OS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 144.14999999999998 0 1 AuxInfo=1/0/N:7,10,8,6,3,9,4,5,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.1/rA:20SO1C3C3C3C3CCC3CHHHHHHHHHH/rB:;;s1s3;s1;s3s5;s3;s4;s2s5;s9;s6;s7;s7;s7;s8;s8;s8;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22590.inp" -scrdir="/scratch/" chk=000298612-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 000298612 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 32 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 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| 0.000921 0.000148 0.009991 0.003363 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.280475e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 579.8422429693 128 292 128 41 41 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 0 144.14999999999998 AuxInfo=1/0/N:7,10,8,6,3,9,4,5,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.1/rA:20SO1C3C3C3C3CCC3CHHHHHHHHHH/rB:;;s1s3;s1;s3s5;s3;s4;s2s5;s9;s6;s7;s7;s7;s8;s8;s8;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 3.054824 0.000000 2.664683 4.761566 0.000000 1.802172 4.606444 1.400168 0.000000 1.810889 2.391985 2.389295 2.559368 0.000000 2.645489 3.719414 1.438077 2.358354 1.396212 0.000000 4.136328 6.210312 1.513984 2.575798 3.818522 2.599903 0.000000 2.863125 5.890334 2.617299 1.506456 4.031697 3.823107 3.187366 0.000000 2.833773 1.270692 3.820879 3.992037 1.469436 2.601238 5.179216 5.423666 0.000000 4.239166 2.442531 4.513981 5.072042 2.561981 3.090838 5.612655 6.568750 1.529208 0.000000 3.702493 4.188767 2.228650 3.387407 2.186638 1.094088 2.884447 4.796616 2.939985 2.852366 0.000000 4.731479 6.554365 2.173731 3.301622 4.209295 2.928850 1.106110 3.944648 5.462959 5.718338 2.957293 0.000000 4.479120 6.923781 2.179279 2.714056 4.566506 3.510394 1.102538 2.752941 5.998459 6.588025 3.945837 1.782254 0.000000 4.731717 6.552579 2.173714 3.301812 4.208954 2.928335 1.106112 3.944945 5.462104 5.715147 2.956319 1.781301 1.782290 0.000000 3.600010 6.549614 2.971707 2.166870 4.620857 4.255627 3.206186 1.106443 6.025527 7.088682 5.138926 4.124735 2.594935 3.719890 0.000000 3.600168 6.551708 2.971904 2.167080 4.621428 4.256128 3.206171 1.106455 6.026543 7.091402 5.139537 3.719543 2.594908 4.124901 1.783995 0.000000 2.857407 5.884316 3.501055 2.172077 4.396841 4.510192 4.260700 1.102556 5.652257 6.954928 5.557279 4.996167 3.853204 4.996498 1.782151 1.782150 0.000000 4.575834 3.168462 4.459968 5.174767 2.858332 3.065914 5.404101 6.663308 2.184380 1.105487 2.634030 5.589939 6.413968 5.294237 7.020471 7.246504 7.141679 0.000000 4.580986 3.170332 4.465932 5.181417 2.861859 3.070245 5.410065 6.670770 2.184224 1.105462 2.636478 5.303150 6.420796 5.591728 7.251344 7.030980 7.149087 1.785942 0.000000 4.985155 2.540507 5.574289 6.027262 3.471470 4.166704 6.709039 7.502330 2.151410 1.100515 3.947644 6.807780 7.673402 6.803744 8.048867 8.052441 7.793762 1.798137 1.798094 0.000000 C8H10OS 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 0 144.14999999999998 AuxInfo=1/0/N:7,10,8,6,3,9,4,5,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.1/rA:20SO1C3C3C3C3CCC3CHHHHHHHHHH/rB:;;s1s3;s1;s3s5;s3;s4;s2s5;s9;s6;s7;s7;s7;s8;s8;s8;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;; 2.0970465 0.7694059 0.5689810 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= 3570 NPrTT= 17630 LenC2= 3372 LenP2D= 11558. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 1.44D-03 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 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= 126 126 126 126 126 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -783.223465415920 -783.109873600827 0.113591815093 -783.353639980636 -0.243766379808 -783.276508076753 0.077131903883 -783.515565183988 -0.239057107235 -783.536112809594 -0.020547625606 -783.539041314449 -0.002928504854 -783.539444420536 -0.000403106087 -783.539477752580 -0.000033332045 -783.539486347352 -0.000008594772 -783.539486930027 -0.000000582675 -783.539616287519 -0.000129357492 -783.539616397360 -0.000000109841 -783.539616345345 0.000000052015 -783.539616406402 -0.000000061057 -783.539616408632 -0.000000002231 -783.539616408878 -0.000000000246 -783.539616408897 -0.000000000018 -783.539616408903 -0.000000000006 -783.539616409 19 7.805353487011e+02 -3.002785195635e+03 8.588679875554e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=35227666. IVT= 69490 IEndB= 69490 NGot= 939524096 MDV= 905369711 LenX= 905369711 LenY= 905352886 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= 8256 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= 939523764 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=35164198. 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= 8256 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= 5.66D-15 1.59D-09 XBig12= 4.40D+02 1.79D+01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 5.66D-15 1.59D-09 XBig12= 1.68D+02 3.10D+00. 60 vectors produced by pass 2 Test12= 5.66D-15 1.59D-09 XBig12= 4.21D-01 8.92D-02. 60 vectors produced by pass 3 Test12= 5.66D-15 1.59D-09 XBig12= 2.68D-04 2.38D-03. 37 vectors produced by pass 4 Test12= 5.66D-15 1.59D-09 XBig12= 1.99D-08 1.91D-05. 7 vectors produced by pass 5 Test12= 5.66D-15 1.59D-09 XBig12= 1.86D-12 1.82D-07. 2 vectors produced by pass 6 Test12= 5.66D-15 1.59D-09 XBig12= 4.85D-16 3.54D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 286 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 107.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 153.980 -2.081 113.816 -0.024 -0.023 56.159 310.234 -31.897 250.791 -0.060 -0.116 87.259 (Enter /mnt/data/applications/G09/g09/l716.exe) PT531.900S 2018-04-18T23:22:31.000+02:00 -88.11870 -18.74578 -9.98963 -9.94850 -9.93775 -9.92618 -9.92305 -9.91406 -9.90664 -9.89864 -7.72000 -5.74174 -5.73710 -5.73178 -0.93963 -0.81520 -0.71754 -0.70334 -0.67613 -0.63647 -0.61510 -0.54940 -0.48029 -0.47311 -0.43342 -0.40442 -0.40164 -0.39237 -0.38085 -0.37481 -0.37466 -0.36156 -0.33897 -0.33238 -0.33158 -0.32599 -0.30510 -0.29843 -0.22913 -0.20858 -0.19808 -0.09447 -0.01449 -0.00424 0.03347 0.04903 0.07446 0.09226 0.10611 0.11667 0.12654 0.13397 0.13719 0.15681 0.15763 0.17525 0.18015 0.18493 0.19971 0.21602 0.22043 0.23480 0.25196 0.25287 0.26452 0.27573 0.28225 0.30189 0.31072 0.31904 0.34836 0.34875 0.35644 0.38253 0.38341 0.38937 0.39946 0.42725 0.44225 0.46243 0.47274 0.47512 0.50875 0.51861 0.52899 0.54510 0.58260 0.59590 0.63351 0.66075 0.72148 0.76236 0.77074 0.82813 0.87267 0.88213 0.88897 0.91208 0.93076 0.94991 1.01566 1.04050 1.05688 1.06437 1.07943 1.08521 1.09459 1.11086 1.12932 1.22615 1.27410 1.30579 1.32858 1.65906 5.09180 5.12224 5.24496 7.49088 22.32742 22.46073 22.57303 22.60242 22.61567 22.62531 22.66458 22.75593 41.54547 191.76219 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 C C C C C C C C H H H H H H H H H H 0.293560 -0.229586 0.471988 -0.272174 -0.205066 -0.361829 -0.813759 -0.762554 0.218151 -0.767929 0.260150 0.237479 0.237272 0.237445 0.240898 0.240896 0.240328 0.237195 0.236948 0.260586 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 S O C C C C C C C C 0.293560 -0.229586 0.471988 -0.272174 -0.205066 -0.101679 -0.101562 -0.040431 0.218151 -0.033201 0.00000 -1.51633528e+00 1.42732019e+00 3.78249373e-04 1.53979675e+02 -2.08108652e+00 1.13816092e+02 -2.39586058e-02 -2.28290191e-02 5.61592530e+01 -6.1248 -0.0033 -0.0023 -0.0016 11.2609 11.9337 37.4036 53.8685 75.9716 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 37.3305 53.8116 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