Gaussian 09 GINC-KIMIK2075 CBGUSER 000012057 EM64L-G09RevD.01 17-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 136.128 0 1 AuxInfo=1/0/N:9,7,8,5,6,4,2,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.1,9.3/rA:15S3OO1C3C3C3C3C3C3HHHHHH/rB:s1;s1;s1;s4;s4;s5;s6;s7s8;s5;s6;s7;s8;s9;s2;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30879.inp" -scrdir="/scratch/" chk=000012057.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000012057 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 32 16 16 12 12 12 12 12 12 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 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 (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 1 1 1 2 4 4 5 5 6 6 7 7 8 8 9 2 3 4 15 5 6 7 10 8 11 9 12 9 13 14 1.6097 1.5029 1.7931 0.9859 1.3949 1.395 1.3948 1.0864 1.395 1.087 1.3948 1.0862 1.3948 1.0861 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 1 1 1 5 4 4 7 4 4 8 5 5 9 6 6 9 7 7 8 1 1 1 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 3 4 4 15 5 6 6 7 10 10 8 11 11 9 12 12 9 13 13 8 14 14 107.2758 93.4674 107.0586 110.3533 120.0088 119.995 119.9962 120.0092 121.6199 118.3709 119.9882 120.9203 119.0915 119.9959 120.0242 119.9799 120.0045 120.0044 119.9911 120.006 119.9983 119.9957 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 2 2 3 3 1 1 6 6 1 1 5 5 4 4 10 10 4 4 11 11 5 5 12 12 6 6 13 13 1 1 1 1 1 1 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 2 2 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 15 15 5 6 5 6 7 10 7 10 8 11 8 11 9 12 9 12 9 13 9 13 8 14 8 14 7 14 7 14 -34.8615 -143.925 109.256 -70.7402 -0.0007 -179.9969 -179.9918 -0.0173 0.0043 179.9789 179.9995 -0.0902 0.0033 179.9136 -0.0057 179.9983 -179.9811 0.0229 -0.0095 179.9775 -179.9215 0.0655 -0.0005 -179.9869 179.9954 0.0091 0.0082 179.9945 -179.9789 0.0075 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 77 100 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 15 15 15 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= 2485 NPrTT= 12452 LenC2= 2377 LenP2D= 8464. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 110 RedAO= T EigKep= 1.00D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00378 0.00566 0.01680 0.02123 0.02154 0.02157 0.02157 0.02159 0.02164 0.02182 0.02232 0.06961 0.10482 0.14397 0.14989 0.16000 0.16004 0.16017 0.16201 0.17586 0.21006 0.22008 0.22113 0.24477 0.25143 0.28665 0.35190 0.35246 0.35264 0.35270 0.35763 0.42110 0.42346 0.45928 0.46488 0.46660 0.49524 0.51565 0.56505 RFO step: Lambda=-1.57905940D-07. 1 2 0.00079354 0.00000045 0.00000074 0.00000065 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 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 3.60539 3.09652 3.56582 1.89094 2.65433 2.65983 2.67086 2.07230 2.67245 2.06841 2.67410 2.06941 2.67495 2.06943 2.07029 1.93020 1.58016 1.81221 1.85241 2.03967 2.09394 2.14935 2.06228 2.08419 2.13656 2.06004 2.11342 2.10940 2.09614 2.08994 2.09710 2.09641 2.08858 2.09818 2.10213 2.09093 2.09012 -1.36776 3.08273 2.08893 -1.07491 0.14499 -3.01885 3.11638 -0.04349 -0.00219 3.12112 -3.11507 0.05318 0.00282 -3.11212 -0.00184 3.13705 -3.12457 0.01432 0.00058 -3.13400 3.11559 -0.01899 0.00517 -3.14029 -3.13371 0.00401 -0.00452 3.14093 3.13002 -0.00771 -0.00003 0.00011 -0.00016 0.00000 0.00004 0.00003 -0.00001 0.00000 0.00001 0.00002 0.00003 0.00001 0.00000 0.00001 0.00001 -0.00004 0.00018 -0.00003 0.00000 0.00003 0.00002 -0.00004 0.00002 -0.00001 -0.00001 0.00003 -0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00019 0.00010 -0.00014 0.00002 0.00001 -0.00004 -0.00003 -0.00003 0.00001 -0.00004 -0.00002 -0.00002 -0.00005 -0.00002 -0.00002 -0.00015 0.00040 0.00003 -0.00029 -0.00003 0.00005 -0.00002 0.00001 0.00009 -0.00011 0.00000 0.00004 -0.00004 -0.00001 0.00003 -0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00124 0.00106 -0.00111 -0.00096 -0.00106 -0.00091 -0.00017 -0.00001 -0.00032 -0.00016 0.00003 -0.00012 0.00019 0.00004 0.00028 0.00025 0.00012 0.00009 -0.00002 -0.00014 0.00013 0.00001 -0.00012 -0.00008 -0.00009 -0.00005 -0.00002 -0.00006 0.00011 0.00006 -0.00021 0.00003 -0.00067 0.00000 0.00006 0.00007 -0.00001 0.00001 0.00001 0.00008 0.00008 0.00002 0.00000 0.00002 0.00003 -0.00011 0.00050 -0.00007 0.00013 0.00015 0.00001 -0.00017 0.00007 -0.00009 0.00002 0.00014 -0.00005 -0.00009 0.00003 -0.00004 0.00001 -0.00003 -0.00002 0.00005 -0.00004 0.00003 0.00001 -0.00051 -0.00062 0.00016 -0.00024 0.00015 -0.00025 0.00016 0.00017 0.00057 0.00058 0.00006 0.00006 -0.00037 -0.00036 -0.00049 -0.00016 -0.00050 -0.00016 0.00008 0.00026 0.00008 0.00025 0.00023 0.00018 -0.00010 -0.00016 -0.00002 0.00003 -0.00020 -0.00015 -0.00041 0.00014 -0.00080 0.00001 0.00006 0.00003 -0.00004 -0.00002 0.00002 0.00004 0.00006 0.00000 -0.00005 0.00001 0.00001 -0.00026 0.00090 -0.00004 -0.00016 0.00012 0.00007 -0.00019 0.00009 0.00000 -0.00009 0.00015 -0.00001 -0.00013 0.00003 -0.00002 -0.00001 -0.00003 -0.00001 0.00004 -0.00004 0.00003 0.00002 0.00073 0.00045 -0.00095 -0.00120 -0.00091 -0.00116 -0.00001 0.00016 0.00025 0.00042 0.00009 -0.00005 -0.00018 -0.00032 -0.00021 0.00010 -0.00038 -0.00007 0.00007 0.00012 0.00021 0.00026 0.00011 0.00010 -0.00020 -0.00021 -0.00004 -0.00003 -0.00009 -0.00008 3.60498 3.09665 3.56502 1.89095 2.65439 2.65987 2.67083 2.07228 2.67247 2.06844 2.67416 2.06941 2.67490 2.06944 2.07030 1.92994 1.58105 1.81217 1.85225 2.03979 2.09400 2.14916 2.06237 2.08419 2.13647 2.06019 2.11342 2.10927 2.09617 2.08992 2.09709 2.09638 2.08857 2.09822 2.10209 2.09096 2.09013 -1.36703 3.08317 2.08799 -1.07610 0.14408 -3.02001 3.11637 -0.04333 -0.00194 3.12154 -3.11498 0.05312 0.00264 -3.11244 -0.00206 3.13715 -3.12496 0.01425 0.00065 -3.13388 3.11580 -0.01873 0.00528 -3.14019 -3.13391 0.00381 -0.00456 3.14091 3.12993 -0.00779 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000181 0.000035 0.002719 0.000793 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.565006e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 1 1 2 4 4 5 5 6 6 7 7 8 8 9 2 3 4 15 5 6 7 10 8 11 9 12 9 13 14 1.9079 1.6386 1.887 1.0006 1.4046 1.4075 1.4134 1.0966 1.4142 1.0946 1.4151 1.0951 1.4155 1.0951 1.0956 -DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0|-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 2 2 3 1 1 1 5 4 4 7 4 4 8 5 5 9 6 6 9 7 7 8 1 1 1 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 3 4 4 15 5 6 6 7 10 10 8 11 11 9 12 12 9 13 13 8 14 14 110.5926 90.5362 103.832 106.1354 116.8644 119.9739 123.1487 118.1602 119.4153 122.4159 118.0319 121.0903 120.86 120.1002 119.7445 120.1551 120.1152 119.667 120.2166 120.4432 119.8015 119.7549 -DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 4 2 2 3 3 1 1 6 6 1 1 5 5 4 4 10 10 4 4 11 11 5 5 12 12 6 6 13 1 1 1 1 1 1 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 2 2 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 15 15 5 6 5 6 7 10 7 10 8 11 8 11 9 12 9 12 9 13 9 13 8 14 8 14 7 14 7 -78.3668 176.6271 119.6871 -61.5876 8.3075 -172.9672 178.5556 -2.4917 -0.1256 178.8271 -178.4802 3.0468 0.1616 -178.3114 -0.1056 179.7398 -179.0249 0.8205 0.0334 -179.5649 178.5101 -1.0882 0.2961 -179.9252 -179.5486 0.23 -0.259 179.9622 179.337 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 136.128 AuxInfo=1/0/N:9,7,8,5,6,4,2,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.1,9.3/rA:15S3OO1C3C3C3C3C3C3HHHHHH/rB:s1;s1;s1;s4;s4;s5;s6;s7s8;s5;s6;s7;s8;s9;s2;/rC:;;;;;;;;;;;;;;; 0.000000 1.609700 0.000000 1.502911 2.507343 0.000000 1.793108 2.481029 2.656136 0.000000 2.768211 3.466879 2.940554 1.394931 0.000000 2.768088 3.075342 3.948273 1.395009 2.416113 0.000000 4.068978 4.602598 4.332468 2.416077 1.394784 2.789942 0.000000 4.068948 4.315497 5.070744 2.416063 2.789639 1.394985 2.415958 0.000000 4.582861 4.948270 5.225166 2.789753 2.415792 2.416109 1.394790 1.394834 0.000000 2.929311 3.721393 2.522457 2.171398 1.086352 3.411226 2.136724 3.875676 3.389021 0.000000 2.916731 3.032721 4.324079 2.164714 3.407304 1.087001 3.876843 2.145244 3.394945 4.321929 0.000000 4.922597 5.473727 4.921627 3.400548 2.154386 3.876142 1.086200 3.400135 2.153919 2.454540 4.963032 0.000000 4.922364 5.040520 6.047094 3.400372 3.875742 2.154276 3.400114 1.086103 2.153998 4.961751 2.466633 4.296896 0.000000 5.668901 5.985889 6.276457 3.875793 3.399976 3.400255 2.153983 2.153995 1.086040 4.281424 4.289224 2.480552 2.480689 0.000000 2.160334 0.985889 2.547911 3.313626 4.112011 4.044279 5.311424 5.259300 5.795367 4.141443 4.009644 6.086043 6.004899 6.826177 0.000000 3.3056130 0.9733633 0.8174433 -9.92104 -9.92039 -9.91982 -9.91882 -7.83864 -5.86022 -5.85680 -5.84794 -1.04365 -0.94078 -0.80707 -0.72609 -0.69864 -0.64930 -0.56850 -0.55497 -0.50276 -0.47093 -0.43757 -0.42900 -0.40991 -0.39447 -0.38872 -0.35432 -0.34555 -0.32975 -0.31864 -0.27454 -0.25613 -0.24698 -0.24537 -0.20246 -0.06843 -0.05122 -0.00204 0.01455 0.04903 0.06293 0.09504 0.11427 0.12384 0.13375 0.14956 0.16238 0.20477 0.21777 0.25294 0.26467 0.26656 0.31727 0.31839 0.32749 0.34455 0.34886 0.37514 0.37589 0.38739 0.39400 0.40017 0.41589 0.42835 0.44685 0.45797 0.47770 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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 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 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 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 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S 0.74117 1.22714 0.97982 1.00346 1.16998 0.70498 1.79705 1.79766 1.79907 0.20935 0.20917 0.20970 0.70430 0.70988 0.72479 0.38868 0.22638 0.47376 1.13233 0.85943 0.93968 0.95149 1.14685 1.24388 1.08271 0.43052 0.51877 0.36523 1.13261 0.85908 0.96067 1.02778 1.18104 0.97356 1.21641 0.47779 0.31146 0.51591 1.17431 0.81389 0.74941 0.57370 0.87198 0.94320 0.82506 -0.08560 0.04959 0.24889 1.17436 0.81405 0.75529 0.52879 0.93383 0.94325 0.75247 0.00781 0.13653 0.20314 1.17436 0.81407 0.75627 0.50570 0.92270 0.93658 0.76887 -0.03082 0.13646 0.21713 1.17439 0.81413 0.75818 0.50276 0.91899 0.93881 0.76605 -0.01863 0.11494 0.23436 1.17438 0.81414 0.75853 0.49753 0.92248 0.93494 0.76764 0.01863 0.09600 0.22304 1.17440 0.81413 0.76016 0.51095 0.94962 0.91475 0.75431 0.15179 -0.02678 0.22295 0.51188 0.19959 0.51763 0.23274 0.51895 0.23864 0.51900 0.24056 0.51951 0.23968 0.46870 0.13675 -2.0869 -1.5515 0.2193 2.6097 -53.4040 -58.4188 -61.0243 -6.3103 2.6275 3.2869 4.2117 -0.8031 -3.4086 -6.3103 2.6275 3.2869 -49.7032 5.3226 8.3093 -33.0050 -21.7084 22.1464 -3.2712 2.2709 0.9304 -1.1948 -1163.4937 -364.5543 -127.2774 -63.9222 69.8856 8.4279 11.0013 24.4210 -9.3205 -295.7347 -226.2230 -91.7920 1.3967 2.8707 0.9045 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136.128 AuxInfo=1/0/N:9,7,8,5,6,4,2,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.1,9.3/rA:15S3OO1C3C3C3C3C3C3HHHHHH/rB:s1;s1;s1;s4;s4;s5;s6;s7s8;s5;s6;s7;s8;s9;s2;/rC:;;;;;;;;;;;;;;; 0.000000 1.907890 0.000000 1.638605 2.919628 0.000000 1.886953 2.695927 2.779217 0.000000 2.815826 3.745243 2.940090 1.404609 0.000000 2.862787 3.116805 4.093985 1.407524 2.473090 0.000000 4.139016 4.841976 4.343588 2.417502 1.413361 2.842086 0.000000 4.171211 4.377911 5.189748 2.419095 2.841124 1.414199 2.456824 0.000000 4.672185 5.098503 5.287686 2.785964 2.450732 2.452032 1.415074 1.415523 0.000000 2.889641 4.001438 2.387273 2.165293 1.096614 3.451338 2.204958 3.937008 3.459921 0.000000 2.998409 2.930086 4.488363 2.184096 3.460812 1.094553 3.936350 2.187689 3.449083 4.344529 0.000000 4.991055 5.748928 4.901170 3.413858 2.175448 3.937154 1.095083 3.448506 2.181404 2.544678 5.031375 0.000000 5.037797 5.045051 6.189210 3.415517 3.936194 2.175377 3.448856 1.095098 2.182480 5.032013 2.517760 4.352848 0.000000 5.767639 6.132913 6.337903 3.881516 3.441522 3.442464 2.177991 2.177892 1.095552 4.368814 4.353334 2.509672 2.510381 0.000000 2.387980 1.000642 3.211315 3.600191 4.625868 4.040723 5.793053 5.341244 6.090982 4.746466 3.717565 6.672230 5.965385 7.130662 0.000000 2.8296562 0.9457007 0.7681713 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= 109 109 109 109 109 MxSgAt= 15 MxSgA2= 15. 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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= 2485 NPrTT= 12452 LenC2= 2360 LenP2D= 8342. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 110 RedAO= T EigKep= 1.14D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 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= 109 109 109 109 109 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -779.697009933492 -779.422924153105 0.274085780387 -779.747920239993 -0.324996086888 -779.971300960411 -0.223380720418 -780.031321585694 -0.060020625283 -780.041425122774 -0.010103537080 -780.042393235861 -0.000968113086 -780.042659051499 -0.000265815639 -780.042665501088 -0.000006449589 -780.042667216943 -0.000001715855 -780.042780904625 -0.000113687682 -780.042780572471 0.000000332154 -780.042781005028 -0.000000432557 -780.042781034246 -0.000000029218 -780.042781049966 -0.000000015720 -780.042781050228 -0.000000000262 -780.042781050263 -0.000000000034 -780.042781050265 -0.000000000002 -780.042781050 18 7.783922958708e+02 -2.866311156362e+03 7.941886732828e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=19636366. IVT= 56200 IEndB= 56200 NGot= 402653184 MDV= 383958420 LenX= 383958420 LenY= 383945879 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= 6105 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.21038545e-01 -6.10422434e-01 8.62782941e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 8 8 6 6 6 6 6 6 1 1 1 1 1 1 -0.035166704 -0.058294118 -0.130259729 0.018825255 -0.061674155 0.101580172 0.049714061 0.119811021 0.017770333 -0.033189549 0.005592964 0.003029632 0.008889682 0.011832683 0.001440824 0.006319633 -0.011093842 -0.005198069 -0.004870613 0.006801569 0.001948431 -0.006229985 -0.008399272 -0.000770980 -0.011950725 0.001302366 0.001977123 0.008820621 0.002781209 -0.000621786 0.003880151 -0.005586643 -0.001241001 -0.001776015 0.005653278 0.001334213 -0.002992120 -0.005338163 -0.000607991 -0.006578587 0.000467340 0.000708476 0.006304893 -0.003856237 0.008910351 0.130259729 0.035116582 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -780.093129506492 -780.093303303520 -0.000173797028 -780.093285128810 0.000018174711 -780.093305095616 -0.000019966806 -780.093305114934 -0.000000019318 -780.093295517094 0.000009597839 -780.093295570942 -0.000000053848 -780.093295400669 0.000000170274 -780.093295588192 -0.000000187523 -780.093295636123 -0.000000047932 -780.093295637112 -0.000000000988 -780.093295637134 -0.000000000022 -780.093295637160 -0.000000000027 -780.093295637160 0.000000000001 -780.093295637 14 7.771797508170e+02 -2.822843366819e+03 7.734563789487e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=19634894. IVT= 56200 IEndB= 56200 NGot= 402653184 MDV= 383958420 LenX= 383958420 LenY= 383945879 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= 6105 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 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 -88.227062 -18.784383 -18.764721 -9.951674 -9.934594 -9.928990 -9.928325 -9.928186 -9.927600 -7.821671 -5.842650 -5.840705 -5.834252 -0.937900 -0.890903 -0.801211 -0.715133 -0.698191 -0.642284 -0.569145 -0.546822 -0.484773 -0.444160 -0.426161 -0.424013 -0.403358 -0.396531 -0.365506 -0.347331 -0.339202 -0.326477 -0.324191 -0.255496 -0.250844 -0.247106 -0.244584 -0.215803 -0.112209 -0.058426 -0.048623 -0.023235 -0.011519 0.059759 0.080122 0.103622 0.118374 0.127979 0.141021 0.155962 0.200303 0.209568 0.245053 0.258771 0.264169 0.305642 0.319473 0.324887 0.335198 0.342945 0.363177 0.376553 0.385087 0.388431 0.396840 0.407427 0.428128 0.439417 0.455390 0.461390 0.513163 0.531423 0.565536 0.580160 0.599571 0.615750 0.639352 0.650506 0.674848 0.701275 0.742308 0.759482 0.779360 0.824263 0.850099 0.902707 0.906034 0.957448 0.969529 1.007639 1.022992 1.101416 1.141529 1.218080 1.269375 1.298680 1.451683 1.543509 5.018211 5.057165 5.094020 7.334044 22.262999 22.509873 22.532802 22.617316 22.646314 22.752154 41.355910 41.442082 191.569859 121.096883 29.120566 29.119601 15.953787 15.955325 15.956218 15.956251 15.954880 15.956078 18.401791 17.465712 17.468336 17.477361 2.577981 2.784655 1.544075 1.889137 1.625130 2.418547 1.483495 1.696705 1.151521 1.953271 1.605010 1.458914 1.487886 1.203399 2.069416 1.603220 1.487579 1.778076 1.455033 2.038387 1.718571 1.222356 2.061997 2.392727 2.688540 1.405372 1.721067 2.564272 2.776069 1.496272 1.714283 1.340443 1.166810 1.201967 1.339741 1.387478 0.951735 1.094402 1.348729 1.275219 1.294651 1.589123 1.393881 1.517356 1.773688 1.678876 1.325110 1.576580 1.887044 1.715150 2.160960 1.934392 2.175295 2.366274 2.076968 1.795352 2.644392 2.508720 2.239839 2.329395 3.466168 2.283517 2.110532 2.256976 2.526578 2.938219 2.635036 2.687550 2.758315 2.553477 3.122645 2.895445 2.964534 2.997872 3.246313 2.827162 3.006306 2.705533 2.645563 2.986541 2.936970 4.052696 3.037092 4.647099 13.825281 13.847752 13.872735 29.713676 57.407905 57.407235 57.406199 57.394465 57.394540 57.382454 105.862629 105.853982 495.255452 7.771797508170D+02 PT632.900S 2017-04-17T01:39:38.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 S O O C C C C C C H H H H H H 0.923673 -0.670896 -0.656317 -0.164432 -0.249522 -0.201336 -0.203961 -0.207300 -0.226277 0.288526 0.249628 0.242418 0.240438 0.240809 0.394548 0.00000 -9.92899 -9.92832 -9.92819 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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 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 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S 0.74128 1.22698 0.98220 1.00268 1.16738 0.78495 1.79633 1.79422 1.79671 0.21013 0.21003 0.21082 0.68235 0.65672 0.67325 0.45907 0.28461 0.57456 1.13268 0.85921 0.96506 0.96957 1.05615 1.16910 1.09944 0.35699 0.50450 0.48424 1.13287 0.85893 0.98110 1.01952 1.22143 0.87329 1.15949 0.50895 0.31229 0.49333 1.17446 0.81394 0.75043 0.59947 0.80849 0.94243 0.81750 -0.03350 0.01299 0.25303 1.17439 0.81408 0.75613 0.54564 0.92638 0.94010 0.74440 -0.00174 0.13094 0.20533 1.17440 0.81411 0.75728 0.52242 0.91445 0.93467 0.75868 -0.02006 0.12539 0.21965 1.17443 0.81416 0.75796 0.52054 0.90836 0.93536 0.75656 -0.00591 0.10492 0.23908 1.17443 0.81417 0.75858 0.51521 0.91049 0.93220 0.75809 0.01750 0.09223 0.23395 1.17444 0.81417 0.75978 0.52477 0.94282 0.90654 0.74590 0.14730 -0.02973 0.23242 0.50398 0.20037 0.51189 0.23158 0.51436 0.24625 0.51445 0.24870 0.51478 0.24965 0.48229 0.16272 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 S O O C C C C C C H H H H H H 0.745755 -0.596923 -0.561186 -0.139247 -0.235646 -0.200990 -0.205455 -0.206852 -0.218421 0.295650 0.256530 0.239388 0.236841 0.235566 0.354989 0.00000 -8.53823378e-01 -8.47952369e-01 -4.69511056e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.1702 -2.1553 -1.1934 3.2832 -51.7378 -56.9183 -63.5267 -8.9746 -1.4559 2.1019 5.6565 0.4760 -6.1325 -8.9746 -1.4559 2.1019 -44.4167 -11.6794 0.1839 -28.5752 -34.9886 10.7108 -8.3043 -1.0844 0.7995 -3.2322 -1165.8515 -413.0842 -135.8806 -112.0839 31.3863 -22.3602 17.8286 0.5305 7.2549 -288.6721 -250.4420 -101.2951 -5.6159 3.2741 -1.3721 0 -780.0932956 4.157E-9 6.239E-5 4.2054659,0.3538774,-4.5593433,-6.6723913,-1.0824602,1.5627391 C01 [X(C6H6O2S1)] -0.8538234 -0.8479524 -0.4695111 @ -0.000235613 -0.000167360 0.000057554 0.000043477 0.000017783 -0.000019544 0.000033424 0.000091987 0.000029224 0.000249866 0.000017117 -0.000057017 -0.000047106 0.000011487 0.000009251 -0.000039819 0.000026779 0.000001710 0.000036457 0.000025531 0.000012173 -0.000020720 0.000000701 -0.000002812 -0.000016859 -0.000019331 -0.000012118 0.000005462 0.000000335 -0.000014144 -0.000001711 -0.000016313 -0.000002863 0.000006447 0.000013347 -0.000010216 -0.000004985 -0.000002535 0.000006434 -0.000006815 0.000010428 -0.000002800 -0.000001503 -0.000009956 0.000005169 136.128 AuxInfo=1/0/N:9,7,8,5,6,4,2,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.1,9.3/rA:15S3OO1C3C3C3C3C3C3HHHHHH/rB:s1;s1;s1;s4;s4;s5;s6;s7s8;s5;s6;s7;s8;s9;s2;/rC:;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000012057 EM64L-G09RevD.01 17-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 39 C1[X(C6H6O2S)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 136.128 0 1 AuxInfo=1/0/N:9,7,8,5,6,4,2,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.1,9.3/rA:15S3OO1C3C3C3C3C3C3HHHHHH/rB:s1;s1;s1;s4;s4;s5;s6;s7s8;s5;s6;s7;s8;s9;s2;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5090.inp" -scrdir="/scratch/" chk=000012057-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 000012057 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 32 16 16 12 12 12 12 12 12 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 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 (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| 0.000284 0.000074 0.047462 0.015576 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.913452e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 492.1139263868 110 252 110 37 37 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 15 15 15 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136.128 AuxInfo=1/0/N:9,7,8,5,6,4,2,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.1,9.3/rA:15S3OO1C3C3C3C3C3C3HHHHHH/rB:s1;s1;s1;s4;s4;s5;s6;s7s8;s5;s6;s7;s8;s9;s2;/rC:;;;;;;;;;;;;;;; 0.000000 1.907890 0.000000 1.638605 2.919628 0.000000 1.886953 2.695927 2.779217 0.000000 2.815826 3.745243 2.940091 1.404609 0.000000 2.862787 3.116805 4.093985 1.407524 2.473090 0.000000 4.139017 4.841976 4.343588 2.417502 1.413360 2.842086 0.000000 4.171211 4.377910 5.189748 2.419095 2.841124 1.414199 2.456825 0.000000 4.672185 5.098503 5.287687 2.785964 2.450731 2.452032 1.415074 1.415523 0.000000 2.889641 4.001438 2.387273 2.165293 1.096614 3.451339 2.204958 3.937008 3.459921 0.000000 2.998409 2.930085 4.488363 2.184095 3.460812 1.094553 3.936350 2.187689 3.449083 4.344529 0.000000 4.991055 5.748928 4.901170 3.413858 2.175448 3.937153 1.095082 3.448506 2.181404 2.544678 5.031375 0.000000 5.037797 5.045050 6.189210 3.415516 3.936194 2.175377 3.448857 1.095097 2.182480 5.032013 2.517760 4.352848 0.000000 5.767639 6.132913 6.337904 3.881516 3.441522 3.442465 2.177991 2.177892 1.095552 4.368814 4.353335 2.509672 2.510381 0.000000 2.387980 1.000642 3.211316 3.600191 4.625868 4.040723 5.793053 5.341244 6.090982 4.746466 3.717564 6.672230 5.965384 7.130662 0.000000 C6H6O2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136.128 AuxInfo=1/0/N:9,7,8,5,6,4,2,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.1,9.3/rA:15S3OO1C3C3C3C3C3C3HHHHHH/rB:s1;s1;s1;s4;s4;s5;s6;s7s8;s5;s6;s7;s8;s9;s2;/rC:;;;;;;;;;;;;;;; 2.8296558 0.9457007 0.7681713 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= 2485 NPrTT= 12452 LenC2= 2360 LenP2D= 8342. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 110 RedAO= T EigKep= 1.14D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 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= 109 109 109 109 109 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -779.686229527704 -779.032401690335 0.653827837369 -778.844658421879 0.187743268456 -779.198243061903 -0.353584640024 -780.022848148948 -0.824605087045 -780.072702484961 -0.049854336013 -780.089985411340 -0.017282926379 -780.093024983526 -0.003039572186 -780.093215634416 -0.000190650890 -780.093237920335 -0.000022285919 -780.093245257496 -0.000007337162 -780.093247662855 -0.000002405359 -780.093248538788 -0.000000875932 -780.093278851916 -0.000030313128 -780.093278935262 -0.000000083346 -780.093278907260 0.000000028002 -780.093278935152 -0.000000027892 -780.093278945239 -0.000000010087 -780.093278945754 -0.000000000514 -780.093278945800 -0.000000000046 -780.093278945803 -0.000000000003 -780.093278945786 0.000000000017 -780.093278946 22 7.771797079744e+02 -2.822843117828e+03 7.734562045209e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=19635074. IVT= 56380 IEndB= 56380 NGot= 402653184 MDV= 383958240 LenX= 383958240 LenY= 383945699 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= 6105 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= 15. Will process 16 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111 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= 402652920 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=19624505. 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= 6105 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 5.63D-15 2.08D-09 XBig12= 3.39D+02 8.30D+00. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 5.63D-15 2.08D-09 XBig12= 2.17D+02 2.71D+00. 45 vectors produced by pass 2 Test12= 5.63D-15 2.08D-09 XBig12= 9.83D-01 1.59D-01. 45 vectors produced by pass 3 Test12= 5.63D-15 2.08D-09 XBig12= 1.11D-03 6.00D-03. 37 vectors produced by pass 4 Test12= 5.63D-15 2.08D-09 XBig12= 3.25D-07 8.16D-05. 7 vectors produced by pass 5 Test12= 5.63D-15 2.08D-09 XBig12= 1.16D-11 4.49D-07. 2 vectors produced by pass 6 Test12= 5.63D-15 2.08D-09 XBig12= 1.45D-15 1.17D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 226 with 48 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 89.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 125.105 0.634 98.203 -0.687 1.939 44.503 233.708 21.414 276.409 -5.540 -6.484 81.629 (Enter /mnt/data/applications/G09/g09/l716.exe) PT288.800S 2017-04-17T02:02:09.000+02:00 -88.22707 -18.78438 -18.76473 -9.95167 -9.93459 -9.92899 -9.92833 -9.92819 -9.92760 -7.82168 -5.84266 -5.84071 -5.83426 -0.93790 -0.89090 -0.80121 -0.71513 -0.69819 -0.64229 -0.56915 -0.54682 -0.48477 -0.44416 -0.42616 -0.42401 -0.40336 -0.39653 -0.36551 -0.34733 -0.33920 -0.32648 -0.32419 -0.25550 -0.25085 -0.24711 -0.24459 -0.21581 -0.11221 -0.05843 -0.04862 -0.02325 -0.01152 0.05976 0.08012 0.10362 0.11838 0.12798 0.14102 0.15596 0.20030 0.20957 0.24505 0.25877 0.26419 0.30563 0.31947 0.32488 0.33520 0.34295 0.36319 0.37656 0.38508 0.38844 0.39685 0.40743 0.42813 0.43942 0.45539 0.46138 0.51317 0.53143 0.56553 0.58016 0.59957 0.61574 0.63936 0.65051 0.67485 0.70127 0.74229 0.75947 0.77936 0.82427 0.85010 0.90271 0.90603 0.95745 0.96953 1.00764 1.02299 1.10141 1.14153 1.21808 1.26937 1.29868 1.45168 1.54350 5.01823 5.05717 5.09400 7.33405 22.26300 22.50987 22.53281 22.61732 22.64632 22.75216 41.35591 41.44208 191.56985 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 S O O C C C C C C H H H H H H 0.745653 -0.596901 -0.561163 -0.139193 -0.235598 -0.201034 -0.205452 -0.206844 -0.218427 0.295640 0.256543 0.239387 0.236838 0.235564 0.354987 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 S O O C C C C C C 0.745653 -0.241915 -0.561163 -0.139193 0.060042 0.055509 0.033935 0.029994 0.017137 0.00000 -8.47245728e-01 -8.20783629e-01 -5.26097138e-01 1.25104770e+02 6.34312672e-01 9.82033022e+01 -6.87115525e-01 1.93863151e+00 4.45025517e+01 -13.5943 -6.0045 -0.0026 -0.0024 -0.0023 0.7330 38.3771 117.9065 171.1692 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 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 38.3147 117.9043 171.1636 222.5953 266.3765 302.1752 319.3363 401.7802 412.0101 481.0095 520.4757 605.0354 658.3214 691.1898 755.5015 848.8565 870.3489 930.6487 980.1219 983.4308 1004.7420 1010.5169 1028.6630 1047.2883 1076.8553 1171.9724 1178.0984 1300.9528 1386.3344 1432.9496 1453.9902 1582.0667 1599.8549 3130.9832 3137.6899 3148.3273 3160.1281 3171.6633 3484.3774 5.2559 5.3394 5.7300 7.1890 2.3479 1.6873 8.6346 2.8681 7.2653 4.6967 9.5917 6.4858 6.8347 2.2775 1.4657 1.2549 16.6304 1.3581 5.8531 1.3929 1.3374 3.9630 1.1115 2.1354 1.5528 1.0612 1.1207 1.3108 9.1085 2.2013 2.0362 5.8696 6.7179 1.0863 1.0883 1.0916 1.0965 1.1014 1.0666 0.0045 0.0437 0.0989 0.2099 0.0982 0.0908 0.5188 0.2728 0.7266 0.6402 1.5309 1.3989 1.7452 0.6411 0.4929 0.5328 7.4223 0.6930 3.3128 0.7937 0.7955 2.3843 0.6929 1.3800 1.0609 0.8588 0.9164 1.3071 10.3141 2.6631 2.5363 8.6558 10.1308 6.2742 6.3129 6.3750 6.4514 6.5281 7.6296 1.0781 3.0579 5.2016 7.3693 29.1131 110.3978 6.7569 0.6274 19.9112 25.3789 68.9781 0.1784 1.5415 38.8132 81.6683 2.0783 53.0012 5.3537 0.8880 2.1765 1.9104 0.9223 63.5582 19.3339 7.5701 0.3532 2.3272 2.4702 4.5111 13.3397 10.0735 0.0652 0.9253 3.4036 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