Gaussian 09 GINC-KIMIK2019 CBGUSER 000220247 EM64L-G09RevD.01 6-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 168.12679999999995 0 1 AuxInfo=1/0/N:8,9,11,7,10,6,4,5,2,3,1/E:(1,2)(9,10)/CRV:5.3,8.1,9.1,10.1/rA:23SO1O1OO1CCCCC3CHHHHHHHHHHHH/rB:s1;s1;;;;s1s6;s6;s6;s4s5s6;s1;s7;s7;s8;s8;s8;s9;s9;s9;s11;s11;s11;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27673.inp" -scrdir="/scratch/" chk=000220247.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 000220247 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 32 16 16 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 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 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 1 4 4 5 6 6 6 6 7 7 8 8 8 9 9 9 11 11 11 2 3 7 11 10 23 10 7 8 9 10 12 13 14 15 16 17 18 19 20 21 22 1.4529 1.4533 1.777 1.7483 1.3889 0.995 1.2038 1.5319 1.5288 1.5399 1.5414 1.115 1.1099 1.0986 1.0947 1.1087 1.0969 1.0994 1.0955 1.1019 1.1011 1.0974 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 2 2 2 3 3 7 10 7 7 7 8 8 9 1 1 1 6 6 12 6 6 6 14 14 15 6 6 6 17 17 18 4 4 5 1 1 1 20 20 21 1 1 1 1 1 1 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 3 7 11 7 11 11 23 8 9 10 9 10 10 6 12 13 12 13 13 14 15 16 15 16 16 17 18 19 18 19 19 5 6 6 20 21 22 21 22 22 118.43 105.6166 108.0806 110.3818 108.6517 104.8246 111.7461 112.4724 109.6209 111.5606 110.3946 107.3242 105.2065 116.2323 108.4568 110.9093 108.1433 108.8173 103.4809 111.6955 111.9876 112.1884 107.6168 105.8763 107.1262 110.9988 111.46 112.4749 106.6679 107.4627 107.4936 118.5255 111.6777 129.7153 111.9852 113.3402 113.5507 104.9092 105.1449 107.203 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 2 2 2 3 3 3 11 11 11 2 2 2 3 3 3 7 7 7 23 23 8 8 8 9 9 9 10 10 10 7 7 7 9 9 9 10 10 10 7 7 7 8 8 8 10 10 10 7 7 8 8 9 9 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 6 12 13 6 12 13 6 12 13 20 21 22 20 21 22 20 21 22 5 6 1 12 13 1 12 13 1 12 13 14 15 16 14 15 16 14 15 16 17 18 19 17 18 19 17 18 19 4 5 4 5 4 5 -131.4288 -9.3939 103.5979 -2.2902 119.7447 -127.2635 114.5342 -123.431 -10.4391 84.7003 -156.849 -34.2021 -45.0001 73.4505 -163.9026 -163.0067 -44.5561 78.0908 -3.441 179.5253 56.4256 -65.7744 -177.5416 179.644 57.444 -54.3231 -64.2342 173.5658 61.7986 176.8753 56.0837 -64.4241 54.0907 -66.7009 172.7913 -60.0582 179.1502 58.6424 -64.2165 177.0326 56.2243 60.2192 -58.5317 -179.3399 175.7044 56.9535 -63.8548 -14.3558 169.0327 -137.9826 45.406 104.4316 -72.1798 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 125 138 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 23 23 23 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= 4465 NPrTT= 22002 LenC2= 4294 LenP2D= 14610. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 3.44D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 125 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00129 0.00236 0.00351 0.00383 0.00463 0.01484 0.02025 0.03593 0.04288 0.04804 0.05004 0.05215 0.05427 0.05567 0.05692 0.05746 0.06679 0.06758 0.06906 0.07475 0.08328 0.08732 0.10740 0.12846 0.14294 0.15240 0.15537 0.15880 0.15991 0.16000 0.16007 0.16021 0.16109 0.16232 0.16624 0.16816 0.17780 0.21198 0.23351 0.24489 0.25055 0.28372 0.28648 0.28938 0.30066 0.30661 0.32276 0.32594 0.32736 0.33386 0.33531 0.33766 0.33850 0.33991 0.34108 0.34242 0.36404 0.37277 0.47834 0.49392 0.64558 0.93541 1.01596 RFO step: Lambda=-2.77893429D-07. 1 2 3 0.00181241 0.00000330 0.00000000 0.00000331 0.00000090 0.00000090 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 3.09112 3.10327 3.71391 3.61752 2.66996 1.88050 2.35123 2.89752 2.92895 2.96401 2.90445 2.08216 2.08012 2.08285 2.08782 2.08343 2.08713 2.08569 2.08761 2.07643 2.07512 2.07692 2.09894 1.86673 1.88214 1.90782 1.86711 1.82225 1.88977 1.96246 1.86615 1.95938 1.91346 1.91066 1.84732 1.95220 1.77685 1.82216 1.96838 1.96969 1.95991 1.91623 1.91819 1.93590 1.90025 1.88468 1.90795 1.91758 1.90892 1.95218 1.89010 1.89766 1.89626 2.12170 1.95917 2.19722 1.82586 1.85889 1.86826 1.96513 1.95303 1.98030 -2.09085 0.01515 2.05700 0.20754 2.31354 -1.92780 2.20020 -1.97699 0.06486 1.20215 -2.99657 -0.87285 -1.07855 1.00591 3.12964 -3.09983 -1.01537 1.10836 -0.08663 -3.12591 1.10321 -0.88731 -3.13136 -3.07906 1.21360 -1.03044 -1.06054 -3.05106 0.98809 3.08855 0.99879 -1.11307 1.01517 -1.07459 3.09674 -1.00410 -3.09386 1.07746 -1.07138 3.13935 1.03780 1.06057 -1.01189 -3.11344 3.11970 1.04725 -1.05430 -0.42512 2.82410 -2.61741 0.63180 1.60477 -1.42920 0.00016 -0.00014 -0.00002 0.00010 -0.00003 -0.00002 0.00002 0.00003 -0.00003 -0.00002 0.00011 -0.00002 0.00000 0.00002 0.00002 0.00001 0.00004 0.00001 0.00003 0.00001 0.00001 0.00001 0.00004 -0.00006 -0.00003 -0.00001 -0.00003 0.00010 0.00001 -0.00003 -0.00001 0.00003 0.00002 0.00001 -0.00002 0.00002 -0.00005 0.00003 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00003 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00011 -0.00006 -0.00005 -0.00008 0.00003 -0.00003 0.00002 0.00003 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00003 -0.00003 -0.00002 0.00000 0.00002 -0.00003 0.00001 0.00001 -0.00002 0.00002 0.00002 -0.00003 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00002 0.00001 0.00001 0.00002 0.00002 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00002 -0.00001 -0.00001 0.00037 0.00003 -0.00020 0.00069 -0.00048 0.00001 0.00012 0.00006 0.00013 -0.00012 -0.00012 0.00001 0.00001 0.00007 -0.00002 0.00006 0.00002 0.00006 0.00006 0.00003 -0.00010 0.00001 0.00032 -0.00091 -0.00035 0.00036 0.00009 0.00055 0.00032 -0.00030 0.00033 0.00007 -0.00002 -0.00008 0.00003 0.00009 -0.00065 0.00039 0.00012 0.00005 -0.00003 0.00007 -0.00019 -0.00002 0.00017 -0.00001 0.00000 0.00009 0.00004 -0.00001 -0.00003 -0.00008 -0.00001 0.00039 -0.00013 -0.00025 -0.00026 -0.00003 -0.00032 0.00034 0.00003 0.00016 -0.00157 -0.00177 -0.00192 -0.00157 -0.00177 -0.00193 -0.00105 -0.00124 -0.00140 -0.00225 -0.00201 -0.00200 -0.00247 -0.00222 -0.00222 -0.00317 -0.00292 -0.00292 -0.00015 -0.00016 0.00024 0.00092 0.00082 0.00025 0.00093 0.00084 0.00053 0.00120 0.00111 0.00089 0.00077 0.00091 0.00069 0.00056 0.00070 0.00070 0.00058 0.00072 0.00078 0.00074 0.00073 0.00060 0.00056 0.00056 0.00052 0.00047 0.00047 0.00079 0.00073 0.00120 0.00113 0.00124 0.00117 0.00005 -0.00018 -0.00007 0.00009 0.00000 -0.00006 -0.00009 0.00000 -0.00015 -0.00009 0.00045 -0.00004 0.00001 -0.00006 0.00003 -0.00003 0.00004 -0.00005 -0.00001 -0.00004 0.00008 0.00002 0.00006 -0.00012 -0.00016 0.00007 -0.00002 0.00019 -0.00006 -0.00006 -0.00032 0.00024 0.00008 0.00021 -0.00017 0.00010 -0.00019 0.00015 -0.00008 0.00001 0.00002 -0.00010 0.00021 0.00004 -0.00004 -0.00022 0.00009 0.00014 -0.00010 0.00002 -0.00003 -0.00004 0.00001 -0.00009 0.00006 0.00003 -0.00030 0.00021 0.00003 0.00012 -0.00002 -0.00005 -0.00018 -0.00034 -0.00034 -0.00013 -0.00029 -0.00030 -0.00003 -0.00019 -0.00019 -0.00162 -0.00154 -0.00146 -0.00157 -0.00149 -0.00142 -0.00174 -0.00165 -0.00158 0.00068 0.00069 0.00047 0.00069 0.00073 0.00032 0.00055 0.00058 0.00005 0.00028 0.00032 0.00080 0.00078 0.00050 0.00119 0.00117 0.00089 0.00123 0.00121 0.00093 0.00076 0.00078 0.00082 0.00054 0.00055 0.00059 0.00073 0.00074 0.00079 -0.00012 -0.00009 -0.00037 -0.00035 -0.00048 -0.00045 0.00042 -0.00016 -0.00027 0.00078 -0.00048 -0.00005 0.00003 0.00007 -0.00002 -0.00021 0.00033 -0.00003 0.00002 0.00001 0.00002 0.00003 0.00006 0.00000 0.00005 -0.00001 -0.00002 0.00003 0.00038 -0.00103 -0.00051 0.00044 0.00006 0.00074 0.00026 -0.00037 0.00001 0.00032 0.00007 0.00013 -0.00014 0.00019 -0.00084 0.00053 0.00004 0.00006 -0.00002 -0.00003 0.00001 0.00002 0.00013 -0.00023 0.00009 0.00023 -0.00006 0.00001 -0.00006 -0.00012 0.00000 0.00030 -0.00007 -0.00023 -0.00056 0.00017 -0.00029 0.00046 0.00001 0.00011 -0.00175 -0.00210 -0.00226 -0.00171 -0.00206 -0.00222 -0.00107 -0.00143 -0.00159 -0.00387 -0.00354 -0.00347 -0.00404 -0.00371 -0.00364 -0.00490 -0.00458 -0.00450 0.00053 0.00053 0.00071 0.00161 0.00155 0.00057 0.00148 0.00142 0.00058 0.00148 0.00142 0.00170 0.00155 0.00141 0.00188 0.00173 0.00159 0.00193 0.00178 0.00165 0.00154 0.00151 0.00155 0.00114 0.00111 0.00115 0.00125 0.00122 0.00126 0.00068 0.00063 0.00083 0.00079 0.00077 0.00072 3.09154 3.10311 3.71364 3.61830 2.66948 1.88045 2.35125 2.89758 2.92893 2.96380 2.90478 2.08213 2.08014 2.08286 2.08784 2.08346 2.08718 2.08569 2.08766 2.07642 2.07510 2.07695 2.09932 1.86571 1.88163 1.90826 1.86718 1.82299 1.89003 1.96209 1.86615 1.95970 1.91353 1.91079 1.84719 1.95239 1.77601 1.82269 1.96843 1.96975 1.95989 1.91621 1.91821 1.93593 1.90038 1.88445 1.90804 1.91781 1.90886 1.95219 1.89005 1.89754 1.89626 2.12200 1.95909 2.19700 1.82530 1.85906 1.86797 1.96558 1.95304 1.98041 -2.09260 0.01305 2.05473 0.20583 2.31147 -1.93002 2.19913 -1.97842 0.06327 1.19828 -3.00012 -0.87631 -1.08258 1.00220 3.12600 -3.10473 -1.01995 1.10386 -0.08609 -3.12538 1.10391 -0.88570 -3.12980 -3.07849 1.21508 -1.02902 -1.05996 -3.04957 0.98951 3.09025 1.00034 -1.11166 1.01705 -1.07286 3.09833 -1.00217 -3.09208 1.07911 -1.06984 3.14086 1.03935 1.06171 -1.01078 -3.11229 3.12095 1.04846 -1.05305 -0.42444 2.82473 -2.61658 0.63259 1.60553 -1.42848 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000156 0.000035 0.008233 0.001812 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.663347e-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 R20 R21 R22 1 1 1 1 4 4 5 6 6 6 6 7 7 8 8 8 9 9 9 11 11 11 2 3 7 11 10 23 10 7 8 9 10 12 13 14 15 16 17 18 19 20 21 22 1.6357 1.6422 1.9653 1.9143 1.4129 0.9951 1.2442 1.5333 1.5499 1.5685 1.537 1.1018 1.1008 1.1022 1.1048 1.1025 1.1045 1.1037 1.1047 1.0988 1.0981 1.0991 -DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 2 2 2 3 3 7 10 7 7 7 8 8 9 1 1 1 6 6 12 6 6 6 14 14 15 6 6 6 17 17 18 4 4 5 1 1 1 20 20 21 1 1 1 1 1 1 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 3 7 11 7 11 11 23 8 9 10 9 10 10 6 12 13 12 13 13 14 15 16 15 16 16 17 18 19 18 19 19 5 6 6 20 21 22 21 22 22 120.2605 106.956 107.8389 109.3102 106.9777 104.407 108.2756 112.4404 106.9223 112.2642 109.6333 109.4729 105.8439 111.853 101.8061 104.4021 112.7801 112.8549 112.2948 109.7921 109.9042 110.9191 108.8761 107.984 109.3175 109.8691 109.373 111.8514 108.2949 108.7281 108.6477 121.5643 112.2519 125.8916 104.6142 106.5065 107.0432 112.5935 111.9006 113.4628 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-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 = 0.0|-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 = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 2 2 2 3 3 3 11 11 11 2 2 2 3 3 3 7 7 7 23 23 8 8 8 9 9 9 10 10 10 7 7 7 9 9 9 10 10 10 7 7 7 8 8 8 10 10 10 7 7 8 8 9 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 6 12 13 6 12 13 6 12 13 20 21 22 20 21 22 20 21 22 5 6 1 12 13 1 12 13 1 12 13 14 15 16 14 15 16 14 15 16 17 18 19 17 18 19 17 18 19 4 5 4 5 4 -119.7967 0.8681 117.8572 11.8911 132.5559 -110.455 126.0622 -113.273 3.7161 68.8782 -171.6911 -50.0103 -61.7961 57.6346 179.3154 -177.6072 -58.1764 63.5043 -4.9633 -179.1014 63.2092 -50.8393 -179.4135 -176.4174 69.5341 -59.0401 -60.7642 -174.8127 56.6132 176.961 57.2267 -63.7741 58.165 -61.5693 177.4299 -57.5309 -177.2652 61.734 -61.3857 179.8713 59.4614 60.7662 -57.9769 -178.3868 178.7458 60.0028 -60.4071 -24.3574 161.809 -149.9668 36.1996 91.9465 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.12679999999995 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 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|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 0.74089 1.22761 0.97420 1.00746 1.15527 0.38585 1.80043 1.80036 1.79982 0.20794 0.20765 0.20822 0.75844 0.75771 0.74606 0.37544 0.30408 0.34758 1.13252 0.85910 0.95236 1.03152 1.12760 1.06682 1.22014 0.39553 0.35326 0.46435 1.13251 0.85912 0.95089 1.03391 1.21244 1.17178 1.03582 0.45689 0.42274 0.31799 1.13229 0.85947 0.94547 0.88113 1.22109 1.03853 1.21221 0.44735 0.26349 0.45766 1.13245 0.85919 0.97552 0.82932 1.09103 1.22754 1.09279 0.28337 0.35222 0.34680 1.17433 0.81402 0.72990 0.47279 0.85326 0.83785 0.90210 -0.02975 0.04465 -0.01426 1.17418 0.81397 0.71323 0.80082 0.85932 0.93952 0.92369 0.05873 0.27696 0.19422 1.17418 0.81429 0.71940 0.72870 0.95341 0.92924 0.85273 0.23099 0.21858 0.11877 1.17422 0.81422 0.72509 0.71604 0.89526 0.91711 0.90901 0.17492 0.21078 0.18424 1.17465 0.81379 0.81062 0.22463 0.78687 0.91436 0.74078 0.10566 0.11280 0.13042 1.17407 0.81424 0.72701 0.78222 0.95782 0.91997 0.92332 0.20515 0.18081 0.16882 0.49714 0.18763 0.50138 0.20780 0.51020 0.25353 0.51303 0.26752 0.49863 0.19777 0.51172 0.25613 0.50892 0.23819 0.51413 0.26281 0.49801 0.20792 0.49596 0.20966 0.49991 0.22639 0.46820 0.14754 -1.3308 0.9276 5.2265 5.4724 -83.5625 -70.8296 -74.7705 13.5693 5.5487 2.6354 -7.1750 5.5579 1.6171 13.5693 5.5487 2.6354 -74.5516 79.1103 -10.7871 -34.0684 41.2705 16.2639 -25.4971 18.9162 7.0170 -4.4778 -1529.7433 -564.3778 -411.6399 161.7622 43.2912 58.1579 -6.8421 24.2144 -23.7134 -399.5818 -306.3378 -164.5194 -9.6441 2.3472 6.2458 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.12679999999995 AuxInfo=1/0/N:8,9,11,7,10,6,4,5,2,3,1/E:(1,2)(9,10)/CRV:5.3,8.1,9.1,10.1/rA:23SO1O1OO1CCCCC3CHHHHHHHHHHHH/rB:s1;s1;;;;s1s6;s6;s6;s4s5s6;s1;s7;s7;s8;s8;s8;s9;s9;s9;s11;s11;s11;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.635749 0.000000 1.642180 2.842490 0.000000 3.243182 4.834649 3.076193 0.000000 4.291936 5.675918 3.476038 2.320497 0.000000 2.908064 3.970530 3.097017 2.450133 2.480434 0.000000 1.965318 2.900560 2.948512 2.716755 3.722156 1.533300 0.000000 3.344164 3.985602 3.213811 3.722257 2.918849 1.549936 2.562743 0.000000 4.295191 5.224173 4.650084 3.220543 3.181897 1.568486 2.492229 2.548748 0.000000 3.304914 4.736610 2.894119 1.412882 1.244216 1.536968 2.549320 2.520483 2.477651 0.000000 1.914307 2.873806 2.863077 3.451706 5.253999 4.200446 3.065810 5.056278 5.343089 4.210136 0.000000 2.441846 2.711798 3.646860 3.811114 4.617108 2.207561 1.101831 2.785087 2.838494 3.520843 3.646133 0.000000 2.479975 3.538533 3.526154 2.464555 4.057798 2.207651 1.100750 3.535860 2.749229 2.816343 2.828881 1.829185 0.000000 4.335695 5.055129 3.928454 4.114553 2.675813 2.184962 3.508799 1.102199 2.764955 2.737426 5.978570 3.796977 4.368443 0.000000 3.712949 3.942113 3.941407 4.571661 3.979432 2.188362 2.792974 1.104829 2.796053 3.483118 5.476816 2.563447 3.812644 1.795390 0.000000 2.915832 3.495403 2.461599 3.866590 3.110919 2.199564 2.859076 1.102504 3.519444 2.789016 4.728083 3.146162 3.871363 1.783462 1.800570 0.000000 4.607374 5.215143 5.200396 4.171353 4.176989 2.203979 2.735729 2.793453 1.104459 3.452833 5.755757 2.631254 3.094858 3.116681 2.585771 3.818217 0.000000 5.097198 6.069315 5.156995 3.671294 2.955326 2.196995 3.458228 2.762628 1.103698 2.696901 6.220447 3.836271 3.767749 2.519688 3.121466 3.770891 1.789771 0.000000 4.585456 5.641315 5.057073 3.007608 3.544451 2.229438 2.749538 3.525207 1.104715 2.738014 5.245521 3.221254 2.545203 3.781777 3.819598 4.389970 1.795474 1.793953 0.000000 2.435850 3.100356 3.025460 4.226506 5.854088 5.038459 3.997925 5.700760 6.302354 4.939740 1.098798 4.523831 3.895237 6.607080 6.146755 5.185174 6.725310 7.127022 6.273332 0.000000 2.462710 3.770438 3.020989 2.697792 4.735020 4.048451 3.160874 5.117188 5.081136 3.732693 1.098109 3.978278 2.698519 5.913298 5.690452 4.894347 5.666165 5.882408 4.834903 1.827657 0.000000 2.470991 2.986607 3.774640 4.097772 6.001051 4.590255 3.220365 5.508650 5.529629 4.858424 1.099060 3.549519 2.826180 6.495215 5.748003 5.312216 5.778866 6.513217 5.348712 1.821040 1.837070 0.000000 3.974445 5.603596 3.496904 0.995118 2.380601 3.305518 3.694993 4.432994 4.011677 1.966798 3.986801 4.793256 3.428023 4.668153 5.374177 4.486039 5.030187 4.273637 3.758574 4.604806 3.097651 4.737713 0.000000 1.4131662 0.7090712 0.6354693 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 141 141 141 141 141 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 4465 NPrTT= 22002 LenC2= 4255 LenP2D= 14346. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 3.84D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 140 140 141 141 141 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -933.266504198192 -933.204619033785 0.061885164407 -933.654818828507 -0.450199794722 -933.520791973091 0.134026855416 -933.787065081612 -0.266273108520 -933.834107759279 -0.047042677668 -933.837148942339 -0.003041183060 -933.837471164739 -0.000322222400 -933.837491691694 -0.000020526955 -933.837495038919 -0.000003347225 -933.837335295476 0.000159743443 -933.837335560772 -0.000000265296 -933.837335510743 0.000000050028 -933.837335631840 -0.000000121097 -933.837335645877 -0.000000014036 -933.837335646523 -0.000000000646 -933.837335646652 -0.000000000129 -933.837335646648 0.000000000004 -933.837335646664 -0.000000000016 -933.837335647 19 9.321080228680e+02 -3.883534000699e+03 1.176070046169e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089605. IVT= 80792 IEndB= 80792 NGot= 939524096 MDV= 887896524 LenX= 887896524 LenY= 887875919 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.23575925e-01 3.64962125e-01 2.05624726e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 8 8 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.034761449 0.027399344 0.112176930 0.123087740 -0.141009578 -0.022771798 -0.056628483 0.097025003 -0.148406133 0.019461850 0.006117395 0.018463068 -0.054551139 0.021559801 -0.035573216 -0.004956959 0.014445099 -0.005208760 -0.050282212 -0.033801105 0.045182373 -0.001096281 0.001036309 -0.021237621 -0.005903811 -0.005829580 0.003988219 0.037339397 -0.021481918 0.022120962 0.031818122 0.056680422 0.050722112 0.005265910 0.006437616 -0.008391163 0.004555084 0.005246240 -0.005936511 -0.004873132 0.000213651 0.002931014 0.001154578 -0.007558522 0.002591615 -0.001501775 -0.002250337 0.005254367 0.002516525 -0.005535127 -0.001186687 -0.001283384 0.002647628 -0.003037909 0.001424673 0.002633036 0.006603998 -0.000889534 -0.005628826 -0.009914260 -0.004427237 -0.006030741 -0.004753425 -0.001620773 -0.010114669 -0.001025913 -0.003847711 -0.002201142 -0.002591261 0.148406133 0.039317257 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -933.923336525198 -933.923346817400 -0.000010292202 -933.923337446462 0.000009370938 -933.923347705792 -0.000010259330 -933.923348127894 -0.000000422102 -933.923348146017 -0.000000018123 -933.923348147918 -0.000000001901 -933.923348148114 -0.000000000196 -933.923348148124 -0.000000000010 -933.923348148129 -0.000000000005 -933.923348148 10 9.304181181888e+02 -3.812856989549e+03 1.142223250340e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089605. IVT= 80792 IEndB= 80792 NGot= 939524096 MDV= 887896524 LenX= 887896524 LenY= 887875919 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= 10153 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.285803 -18.823621 -18.776705 -18.757104 -18.755080 -10.049054 -9.964769 -9.961474 -9.950593 -9.918595 -9.893846 -7.878165 -5.897957 -5.896221 -5.895167 -1.027356 -0.959694 -0.948340 -0.867817 -0.784843 -0.721552 -0.670269 -0.639331 -0.617855 -0.579157 -0.523814 -0.471429 -0.458090 -0.444448 -0.424938 -0.423588 -0.419878 -0.409416 -0.392367 -0.388968 -0.373995 -0.368858 -0.358667 -0.353621 -0.333369 -0.327512 -0.320096 -0.287395 -0.244672 -0.242342 -0.233896 -0.229467 -0.226465 -0.076512 -0.060094 -0.027252 -0.022285 0.005826 0.023366 0.067950 0.083672 0.096909 0.104733 0.107900 0.118805 0.125953 0.142218 0.150697 0.153549 0.158715 0.160472 0.190526 0.195780 0.209994 0.212718 0.227426 0.231756 0.237485 0.252264 0.260808 0.270191 0.294380 0.303084 0.342227 0.352725 0.373098 0.383187 0.392915 0.418887 0.424708 0.463544 0.474315 0.482552 0.500582 0.513202 0.569240 0.583347 0.606635 0.650746 0.652502 0.672204 0.718359 0.723607 0.751420 0.778534 0.788409 0.808391 0.829116 0.842215 0.849154 0.892878 0.919113 0.935911 0.960342 0.970936 0.991727 1.013719 1.046915 1.067731 1.070225 1.107125 1.127939 1.142812 1.161922 1.178433 1.235441 1.260051 1.304215 1.377207 1.507215 1.627192 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C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 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 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 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|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 0.74104 1.22738 0.97747 1.00605 1.14047 0.58343 1.79763 1.79681 1.79693 0.20933 0.20873 0.20953 0.70544 0.70181 0.69443 0.45378 0.35328 0.44362 1.13287 0.85894 0.97633 1.02486 1.08220 0.98704 1.18906 0.43673 0.38546 0.48900 1.13286 0.85895 0.97549 1.02646 1.16763 1.03344 1.06018 0.47467 0.40620 0.41448 1.13235 0.85940 0.94948 0.89398 1.23186 1.03478 1.18147 0.47604 0.25940 0.43423 1.13254 0.85913 0.97885 0.85141 1.04319 1.24031 1.09182 0.30275 0.38100 0.33389 1.17437 0.81402 0.73040 0.49038 0.84245 0.84307 0.89316 -0.01643 0.04296 0.00580 1.17443 0.81394 0.72408 0.80070 0.80794 0.91336 0.89131 0.08619 0.26270 0.18404 1.17423 0.81431 0.72223 0.72072 0.95072 0.91435 0.85043 0.23272 0.18664 0.11763 1.17427 0.81424 0.72529 0.71948 0.88293 0.91267 0.90223 0.17063 0.20550 0.18109 1.17472 0.81383 0.81012 0.24400 0.76296 0.89579 0.74594 0.12510 0.11615 0.10888 1.17431 0.81424 0.73484 0.79126 0.91673 0.90715 0.86265 0.20633 0.18952 0.15234 0.50369 0.19446 0.50669 0.21063 0.50780 0.25353 0.50962 0.28356 0.50415 0.22112 0.50885 0.26372 0.50718 0.24402 0.50970 0.26334 0.50085 0.20825 0.50043 0.22148 0.50213 0.23452 0.47001 0.14434 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 S O O O O C C C C C C H H H H H H H H H H H H 0.952861 -0.562495 -0.550366 -0.452986 -0.214900 0.179815 -0.658687 -0.683973 -0.688329 0.202518 -0.749395 0.301845 0.282678 0.238663 0.206820 0.274730 0.227426 0.248798 0.226959 0.290906 0.278100 0.263356 0.385656 0.00000 -3.93762778e-01 -5.08888555e-02 2.40417759e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.0008 -0.1293 6.1108 6.1936 -80.2141 -71.4664 -76.2772 11.2396 6.9090 2.7732 -4.2282 4.5195 -0.2913 11.2396 6.9090 2.7732 -65.1824 63.2708 -2.5089 -34.9947 34.9723 27.8868 -23.8392 13.6143 13.5564 -9.1978 -1581.1201 -573.6482 -455.1860 124.5254 61.7689 13.8900 -5.8985 26.5403 -23.5682 -405.2447 -336.7076 -180.7362 -14.9877 6.6581 0.1611 0 -933.9233481 4.295E-9 6.008E-5 -3.1435753,3.3601536,-0.2165783,8.3563627,5.1366802,2.0617711 C01 [X(C6H12O4S1)] -0.3937628 -0.0508889 2.4041776 @ -0.000201098 0.000167433 -0.000149025 0.000091596 -0.000134287 -0.000006852 0.000042154 -0.000086443 0.000099788 0.000007880 -0.000051243 -0.000009432 -0.000034529 -0.000045295 -0.000035157 -0.000055087 -0.000056292 -0.000036629 0.000035583 -0.000036699 -0.000003316 0.000048254 -0.000010965 0.000055672 0.000046344 0.000033135 -0.000027811 -0.000016169 0.000216978 0.000047920 0.000065991 0.000100360 0.000090034 0.000030429 0.000025862 -0.000033288 -0.000021003 -0.000038377 0.000013698 -0.000007806 0.000028588 -0.000015342 -0.000004644 -0.000018474 0.000001070 -0.000005781 0.000007905 -0.000011835 -0.000008708 -0.000036757 0.000015889 -0.000005487 -0.000003692 -0.000012101 0.000002658 0.000005376 0.000028000 -0.000000223 -0.000033320 -0.000040103 -0.000000213 0.000011233 0.000012206 -0.000011851 -0.000026571 0.000003416 0.000001709 -0.000018457 0.000013198 168.12679999999995 AuxInfo=1/0/N:8,9,11,7,10,6,4,5,2,3,1/E:(1,2)(9,10)/CRV:5.3,8.1,9.1,10.1/rA:23SO1O1OO1CCCCC3CHHHHHHHHHHHH/rB:s1;s1;;;;s1s6;s6;s6;s4s5s6;s1;s7;s7;s8;s8;s8;s9;s9;s9;s11;s11;s11;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000220247 EM64L-G09RevD.01 6-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C6H12O4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 168.12679999999995 0 1 AuxInfo=1/0/N:8,9,11,7,10,6,4,5,2,3,1/E:(1,2)(9,10)/CRV:5.3,8.1,9.1,10.1/rA:23SO1O1OO1CCCCC3CHHHHHHHHHHHH/rB:s1;s1;;;;s1s6;s6;s6;s4s5s6;s1;s7;s7;s8;s8;s8;s9;s9;s9;s11;s11;s11;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7171.inp" -scrdir="/scratch/" chk=000220247-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 000220247 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 32 16 16 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 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 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| 0.000353 0.000099 0.046864 0.015105 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.176915e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 806.2923147672 142 324 142 48 48 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 23 23 23 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.12679999999995 AuxInfo=1/0/N:8,9,11,7,10,6,4,5,2,3,1/E:(1,2)(9,10)/CRV:5.3,8.1,9.1,10.1/rA:23SO1O1OO1CCCCC3CHHHHHHHHHHHH/rB:s1;s1;;;;s1s6;s6;s6;s4s5s6;s1;s7;s7;s8;s8;s8;s9;s9;s9;s11;s11;s11;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.635749 0.000000 1.642181 2.842490 0.000000 3.243182 4.834649 3.076192 0.000000 4.291936 5.675917 3.476038 2.320496 0.000000 2.908064 3.970531 3.097016 2.450133 2.480433 0.000000 1.965319 2.900560 2.948512 2.716756 3.722156 1.533300 0.000000 3.344165 3.985602 3.213811 3.722257 2.918849 1.549936 2.562742 0.000000 4.295191 5.224173 4.650084 3.220543 3.181897 1.568486 2.492228 2.548747 0.000000 3.304914 4.736609 2.894119 1.412882 1.244216 1.536967 2.549320 2.520483 2.477650 0.000000 1.914307 2.873806 2.863076 3.451706 5.253999 4.200445 3.065811 5.056278 5.343089 4.210136 0.000000 2.441845 2.711798 3.646859 3.811114 4.617107 2.207561 1.101831 2.785087 2.838494 3.520842 3.646133 0.000000 2.479975 3.538533 3.526153 2.464555 4.057797 2.207651 1.100751 3.535860 2.749229 2.816342 2.828881 1.829185 0.000000 4.335695 5.055129 3.928454 4.114553 2.675813 2.184962 3.508799 1.102199 2.764954 2.737426 5.978570 3.796977 4.368442 0.000000 3.712948 3.942113 3.941407 4.571660 3.979431 2.188361 2.792973 1.104828 2.796052 3.483117 5.476815 2.563446 3.812643 1.795390 0.000000 2.915833 3.495404 2.461600 3.866590 3.110919 2.199564 2.859076 1.102505 3.519444 2.789017 4.728084 3.146162 3.871363 1.783462 1.800569 0.000000 4.607375 5.215144 5.200397 4.171353 4.176988 2.203979 2.735729 2.793452 1.104459 3.452832 5.755758 2.631255 3.094858 3.116681 2.585771 3.818216 0.000000 5.097198 6.069314 5.156994 3.671293 2.955325 2.196995 3.458227 2.762627 1.103698 2.696901 6.220446 3.836270 3.767749 2.519687 3.121466 3.770891 1.789770 0.000000 4.585455 5.641315 5.057073 3.007608 3.544451 2.229438 2.749537 3.525207 1.104716 2.738013 5.245521 3.221254 2.545203 3.781777 3.819598 4.389970 1.795475 1.793953 0.000000 2.435850 3.100356 3.025459 4.226506 5.854088 5.038460 3.997926 5.700760 6.302355 4.939740 1.098798 4.523832 3.895237 6.607080 6.146755 5.185175 6.725310 7.127022 6.273332 0.000000 2.462710 3.770438 3.020988 2.697793 4.735020 4.048451 3.160875 5.117189 5.081137 3.732693 1.098108 3.978278 2.698519 5.913298 5.690452 4.894347 5.666166 5.882408 4.834904 1.827657 0.000000 2.470991 2.986606 3.774639 4.097772 6.001051 4.590255 3.220365 5.508650 5.529629 4.858423 1.099060 3.549519 2.826179 6.495215 5.748002 5.312216 5.778866 6.513216 5.348712 1.821040 1.837070 0.000000 3.974446 5.603596 3.496904 0.995118 2.380601 3.305517 3.694994 4.432994 4.011677 1.966798 3.986801 4.793256 3.428023 4.668153 5.374176 4.486039 5.030187 4.273636 3.758573 4.604806 3.097652 4.737713 0.000000 C6H12O4S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.12679999999995 AuxInfo=1/0/N:8,9,11,7,10,6,4,5,2,3,1/E:(1,2)(9,10)/CRV:5.3,8.1,9.1,10.1/rA:23SO1O1OO1CCCCC3CHHHHHHHHHHHH/rB:s1;s1;;;;s1s6;s6;s6;s4s5s6;s1;s7;s7;s8;s8;s8;s9;s9;s9;s11;s11;s11;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.4131664 0.7090713 0.6354692 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= 4465 NPrTT= 22002 LenC2= 4255 LenP2D= 14346. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 3.84D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 140 140 140 140 140 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -933.304554530080 -933.433896223771 -0.129341693691 -933.459584834300 -0.025688610529 -932.597760268299 0.861824566001 -933.852357901542 -1.254597633243 -933.809604764420 0.042753137122 -933.865648097455 -0.056043333036 -933.922456379295 -0.056808281840 -933.923015424546 -0.000559045251 -933.923325470238 -0.000310045692 -933.923351711274 -0.000026241035 -933.923353509691 -0.000001798417 -933.923339992895 0.000013516795 -933.923340314770 -0.000000321875 -933.923340160486 0.000000154284 -933.923340335534 -0.000000175048 -933.923340354596 -0.000000019062 -933.923340356917 -0.000000002321 -933.923340357152 -0.000000000235 -933.923340357172 -0.000000000019 -933.923340357207 -0.000000000035 -933.923340357 21 9.304182183584e+02 -3.812857109357e+03 1.142223235874e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=53089841. IVT= 81028 IEndB= 81028 NGot= 939524096 MDV= 887896288 LenX= 887896288 LenY= 887875683 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= 10153 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 939523720 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=53015680. 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 6.27D-15 1.39D-09 XBig12= 1.78D+02 5.08D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 6.27D-15 1.39D-09 XBig12= 1.01D+02 2.48D+00. 69 vectors produced by pass 2 Test12= 6.27D-15 1.39D-09 XBig12= 3.01D-01 1.38D-01. 69 vectors produced by pass 3 Test12= 6.27D-15 1.39D-09 XBig12= 1.59D-04 1.56D-03. 42 vectors produced by pass 4 Test12= 6.27D-15 1.39D-09 XBig12= 1.07D-08 1.32D-05. 6 vectors produced by pass 5 Test12= 6.27D-15 1.39D-09 XBig12= 6.22D-13 1.10D-07. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 324 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 103.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 116.973 2.942 101.400 5.211 -0.358 91.043 206.652 -21.004 201.375 24.182 -14.852 197.533 (Enter /mnt/data/applications/G09/g09/l716.exe) PT841.300S Wed Dec 6 05:09:42 2017 -88.28580 -18.82362 -18.77671 -18.75710 -18.75508 -10.04905 -9.96477 -9.96147 -9.95059 -9.91860 -9.89384 -7.87817 -5.89796 -5.89622 -5.89517 -1.02736 -0.95970 -0.94834 -0.86782 -0.78484 -0.72155 -0.67027 -0.63933 -0.61786 -0.57916 -0.52381 -0.47143 -0.45809 -0.44444 -0.42494 -0.42359 -0.41988 -0.40942 -0.39237 -0.38897 -0.37399 -0.36886 -0.35866 -0.35362 -0.33337 -0.32751 -0.32009 -0.28740 -0.24467 -0.24234 -0.23390 -0.22947 -0.22647 -0.07651 -0.06010 -0.02726 -0.02229 0.00585 0.02336 0.06796 0.08367 0.09690 0.10473 0.10790 0.11881 0.12596 0.14222 0.15070 0.15355 0.15871 0.16047 0.19053 0.19578 0.21000 0.21272 0.22742 0.23176 0.23750 0.25227 0.26082 0.27018 0.29438 0.30308 0.34222 0.35273 0.37309 0.38318 0.39292 0.41892 0.42471 0.46353 0.47430 0.48255 0.50058 0.51319 0.56925 0.58334 0.60662 0.65073 0.65248 0.67219 0.71836 0.72358 0.75143 0.77853 0.78841 0.80839 0.82911 0.84224 0.84917 0.89288 0.91911 0.93591 0.96034 0.97095 0.99172 1.01376 1.04692 1.06773 1.07023 1.10712 1.12793 1.14281 1.16192 1.17844 1.23543 1.26005 1.30421 1.37721 1.50723 1.62720 1.73383 5.07698 5.10835 5.15365 7.31619 22.37988 22.50886 22.53188 22.60128 22.62168 22.64182 41.40823 41.43656 41.46323 41.54144 191.54641 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 S O O O O C C C C C C H H H H H H H H H H H H 0.953053 -0.562500 -0.550426 -0.453008 -0.214883 0.179426 -0.658586 -0.683831 -0.688282 0.202579 -0.749451 0.301847 0.282659 0.238660 0.206792 0.274712 0.227442 0.248813 0.226963 0.290896 0.278117 0.263341 0.385666 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 S O O O O C C C C C C 0.953053 -0.562500 -0.550426 -0.067342 -0.214883 0.179426 -0.074080 0.036334 0.014937 0.202579 0.082904 0.00000 -4.76699537e-01 6.35588263e-01 2.30370919e+00 1.16973224e+02 2.94154334e+00 1.01399531e+02 5.21145079e+00 -3.57603323e-01 9.10429392e+01 -15.8231 -7.4254 -0.0021 -0.0016 -0.0013 9.9827 49.3775 65.4194 104.3376 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 49.1202 65.3149 104.3288 126.9827 175.6783 186.3485 192.2819 199.8139 221.6662 239.9000 248.4970 257.1861 293.1416 321.6338 344.9661 355.1438 400.8903 490.1077 541.0780 566.7770 580.5836 605.7827 694.9868 711.4197 785.5196 837.6242 877.7481 900.1456 941.1103 955.9271 971.3744 1003.3027 1011.8595 1033.4865 1093.4016 1143.7543 1222.8593 1240.6194 1257.2033 1294.2204 1308.3989 1374.6029 1394.5853 1410.8580 1415.3449 1423.6347 1457.6842 1470.0235 1474.1263 1499.8619 1678.5600 2986.0681 2999.1416 3028.8030 3046.3843 3089.0880 3096.3714 3101.5086 3115.2730 3141.6019 3177.2293 3185.2032 3520.6737 6.2485 5.7143 5.0752 4.5602 1.2820 2.4415 3.7731 1.5667 1.9501 2.6753 1.5194 2.2433 3.7326 6.7951 3.0566 2.5852 4.8295 3.4313 4.1087 2.7803 2.8332 2.2987 3.9817 5.1009 10.0997 2.1270 3.6289 1.8216 1.8564 1.5201 1.3217 1.6668 1.5486 2.1601 1.3852 2.0019 1.5983 2.0608 1.6078 1.1859 2.3681 1.1673 1.1487 1.1354 1.0542 1.0588 1.0476 1.0529 1.0528 1.0598 8.8912 1.0338 1.0362 1.0245 1.0552 1.1012 1.1009 1.0998 1.1004 1.1107 1.1070 1.1080 1.0640 0.0089 0.0144 0.0325 0.0433 0.0233 0.0500 0.0822 0.0369 0.0565 0.0907 0.0553 0.0874 0.1890 0.4142 0.2143 0.1921 0.4573 0.4856 0.7087 0.5262 0.5627 0.4970 1.1331 1.5211 3.6717 0.8792 1.6473 0.8696 0.9687 0.8184 0.7348 0.9886 0.9342 1.3594 0.9757 1.5430 1.4082 1.8688 1.4973 1.1704 2.3886 1.2996 1.3163 1.3316 1.2442 1.2643 1.3115 1.3406 1.3479 1.4047 14.7599 5.4311 5.4912 5.5372 5.7700 6.1912 6.2190 6.2330 6.2919 6.4587 6.5839 6.6230 7.7701 5.9363 1.5210 1.1626 7.0877 0.4721 0.4171 1.2945 1.1604 3.0074 0.6377 1.2573 3.7405 4.4670 20.2071 8.6641 3.0665 33.1345 16.3092 4.5783 44.1744 38.4557 60.9852 4.5564 52.7261 43.8879 14.3188 46.4379 19.9941 8.2947 1.9134 33.5292 72.0053 42.5547 186.7836 6.2316 2.5700 10.1951 5.9024 3.6548 13.2785 13.5043 12.4421 36.1667 14.2683 11.1207 6.0765 8.5705 6.4045 13.0989 14.7084 216.4019 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