Gaussian 09 GINC-KIMIK2024 CBGUSER 000226448 EM64L-G09RevD.01 9-Jan-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 240.25719999999984 0 1 AuxInfo=1/0/N:13,15,14,16,9,11,10,12,5,7,6,8,3,4,1,2/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.1,14.1,15.3,16.3/rA:24S3S3O1O1C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;s1;s2;s1;s1;s2s5;s2s6;s5;s6;s7;s8;s9;s10;s11s13;s12s14;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22204.inp" -scrdir="/scratch/" chk=000226448.chk nprocshared=4 mem=7500MB #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 000226448 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 32 32 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R23 R24 R25 R26 1 1 1 2 2 2 5 5 6 6 7 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 3 5 6 4 7 8 7 9 8 10 11 12 13 17 14 18 15 19 16 20 15 21 16 22 23 24 1.5002 1.8096 1.8097 1.5001 1.8097 1.8097 1.4054 1.4014 1.4052 1.4014 1.4014 1.4015 1.3945 1.0871 1.3947 1.087 1.3945 1.087 1.3945 1.087 1.3914 1.0861 1.3913 1.0861 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A41 A42 3 3 5 4 4 7 1 1 7 1 1 8 2 2 5 2 2 6 5 5 13 6 6 14 7 7 15 8 8 16 9 9 15 10 10 16 11 11 13 12 12 14 1 1 1 2 2 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 5 6 6 7 8 8 7 9 9 8 10 10 5 11 11 6 12 12 13 17 17 14 18 18 15 19 19 16 20 20 15 21 21 16 22 22 13 23 23 14 24 24 106.1088 106.1108 94.4186 106.0976 106.1053 94.4213 120.9377 119.5027 119.5325 120.9454 119.4899 119.5386 120.9518 119.5 119.5216 120.9507 119.4959 119.5268 120.4469 121.0838 118.4688 120.4408 121.0896 118.4692 120.4552 121.0768 118.4677 120.4449 121.0822 118.4725 120.0222 119.9668 120.0096 120.0184 119.9615 120.0188 120.0162 119.9726 120.0099 120.0253 119.9682 120.0052 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 3 3 6 6 3 3 5 5 4 4 8 8 4 4 7 7 1 1 9 9 1 1 7 7 1 1 10 10 1 1 8 8 2 2 5 5 2 2 6 6 5 5 17 17 6 6 18 18 7 7 19 19 8 8 20 20 9 9 21 21 10 10 22 22 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 16 7 9 7 9 8 10 8 10 5 11 5 11 6 12 6 12 2 11 2 11 13 17 13 17 2 12 2 12 14 18 14 18 15 19 15 19 16 20 16 20 15 21 15 21 16 22 16 22 13 23 13 23 14 24 14 24 11 23 11 23 12 24 12 24 157.8479 -24.0528 49.6672 -132.2334 -157.8015 24.0666 -49.6227 132.2455 -157.7639 24.1188 -49.5902 132.2925 157.8063 -24.0802 49.6394 -132.2471 -0.0611 178.0557 -178.1599 -0.0431 -178.6949 1.0558 -0.5686 179.1821 -0.0284 -178.1413 178.1026 -0.0103 178.7506 -1.003 0.5921 -179.1614 178.7696 -1.0105 0.6252 -179.155 -178.7229 1.0343 -0.5822 179.1749 0.6018 -179.8248 -179.1553 0.4181 -0.5841 179.8236 179.1758 -0.4165 -0.5978 179.8077 179.188 -0.4065 0.5959 -179.826 -179.1675 0.4106 -0.0173 179.5771 -179.5905 0.0039 -0.0113 -179.5892 179.5808 0.0029 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 142 144 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 24 24 24 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= 7260 NPrTT= 36404 LenC2= 6632 LenP2D= 21557. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 5.49D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 142 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01244 0.01319 0.01355 0.01362 0.01625 0.01697 0.02109 0.02111 0.02116 0.02117 0.02121 0.02141 0.02173 0.02173 0.02176 0.02187 0.02187 0.02313 0.03019 0.07806 0.10102 0.10112 0.10482 0.14898 0.15948 0.15989 0.15989 0.15989 0.15998 0.15998 0.15999 0.19828 0.21812 0.21995 0.22000 0.22170 0.22226 0.22612 0.24560 0.24610 0.24705 0.25198 0.25219 0.25286 0.34801 0.35156 0.35162 0.35164 0.35266 0.35269 0.35270 0.35355 0.38580 0.39061 0.41830 0.41896 0.41910 0.44321 0.45566 0.45968 0.46018 0.46031 0.46783 0.46792 0.51924 0.76632 RFO step: Lambda=-9.16090949D-06. 1 2 0.00116944 0.00000081 0.00000231 0.00000225 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 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 A41 A42 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 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 3.14270 3.63837 3.63839 3.14267 3.63839 3.63839 2.63927 2.65156 2.63927 2.65156 2.65156 2.65156 2.67610 2.07222 2.67610 2.07222 2.67610 2.07222 2.67610 2.07222 2.67516 2.06912 2.67516 2.06912 2.06912 2.06912 1.84015 1.84016 1.61328 1.84016 1.84015 1.61328 2.10913 2.05469 2.11873 2.10912 2.05470 2.11874 2.10912 2.05469 2.11875 2.10913 2.05469 2.11873 2.05893 2.08322 2.14049 2.05893 2.08322 2.14049 2.05893 2.08323 2.14049 2.05893 2.08323 2.14049 2.10534 2.08609 2.09167 2.10534 2.08610 2.09167 2.10534 2.08609 2.09167 2.10534 2.08609 2.09167 2.76111 -0.34297 0.89812 -2.20597 -2.76109 0.34299 -0.89811 2.20597 -2.76108 0.34302 -0.89810 2.20600 2.76109 -0.34299 0.89811 -2.20597 -0.00001 -3.10272 3.10268 -0.00003 3.12396 0.01662 0.02009 -3.08724 0.00000 3.10269 -3.10270 -0.00001 -3.12394 -0.01661 -0.02007 3.08726 -3.12393 -0.01661 -0.02005 3.08727 3.12394 0.01661 0.02008 -3.08726 -0.01992 3.13570 3.08622 -0.04134 0.01992 -3.13572 -3.08621 0.04133 0.01991 -3.13573 -3.08621 0.04133 -0.01991 3.13571 3.08622 -0.04134 0.00000 -3.12750 3.12752 0.00002 -0.00001 3.12751 -3.12751 0.00001 0.00119 -0.00069 -0.00069 0.00120 -0.00069 -0.00069 0.00021 0.00014 0.00021 0.00015 0.00015 0.00015 0.00010 0.00002 0.00010 0.00002 0.00010 0.00002 0.00010 0.00002 0.00032 0.00009 0.00032 0.00009 0.00009 0.00009 0.00011 0.00011 -0.00004 0.00011 0.00011 -0.00004 0.00005 -0.00005 0.00000 0.00005 -0.00005 0.00000 0.00005 -0.00005 0.00000 0.00005 -0.00005 0.00000 0.00001 0.00002 -0.00003 0.00001 0.00002 -0.00003 0.00001 0.00001 -0.00003 0.00001 0.00002 -0.00003 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00005 0.00004 -0.00006 -0.00007 -0.00005 -0.00004 0.00006 0.00007 -0.00005 -0.00005 0.00006 0.00007 0.00005 0.00004 -0.00006 -0.00007 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00002 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00002 0.00000 0.00001 0.00000 0.00002 -0.00001 0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00001 0.00000 0.00002 -0.00002 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00068 -0.00042 -0.00043 0.00068 -0.00043 -0.00043 -0.00015 -0.00007 -0.00015 -0.00007 -0.00007 -0.00007 -0.00033 -0.00021 -0.00033 -0.00021 -0.00033 -0.00021 -0.00033 -0.00021 -0.00028 -0.00014 -0.00028 -0.00014 -0.00014 -0.00014 -0.00003 -0.00003 -0.00002 -0.00003 -0.00003 -0.00002 0.00012 -0.00018 0.00000 0.00012 -0.00018 0.00000 0.00012 -0.00018 0.00000 0.00012 -0.00018 0.00000 -0.00009 0.00039 -0.00030 -0.00009 0.00039 -0.00030 -0.00009 0.00038 -0.00030 -0.00009 0.00038 -0.00030 0.00009 0.00007 -0.00017 0.00008 0.00007 -0.00016 0.00008 0.00007 -0.00016 0.00009 0.00007 -0.00017 -0.00024 0.00188 -0.00020 0.00191 0.00025 -0.00188 0.00021 -0.00192 0.00025 -0.00188 0.00021 -0.00192 -0.00025 0.00188 -0.00021 0.00192 -0.00001 0.00221 -0.00221 0.00001 -0.00165 -0.00131 0.00048 0.00082 0.00000 -0.00221 0.00220 0.00000 0.00165 0.00131 -0.00048 -0.00083 0.00165 0.00131 -0.00049 -0.00083 -0.00165 -0.00131 0.00048 0.00083 -0.00048 0.00031 -0.00082 -0.00003 0.00048 -0.00031 0.00082 0.00003 0.00049 -0.00031 0.00082 0.00003 -0.00048 0.00031 -0.00082 -0.00004 0.00000 0.00079 -0.00079 0.00000 0.00000 -0.00079 0.00079 0.00000 0.00198 -0.00289 -0.00290 0.00199 -0.00289 -0.00289 0.00043 0.00036 0.00043 0.00036 0.00036 0.00036 0.00024 0.00005 0.00024 0.00005 0.00023 0.00005 0.00023 0.00005 0.00070 0.00028 0.00070 0.00027 0.00027 0.00028 0.00028 0.00027 0.00023 0.00028 0.00029 0.00023 0.00044 -0.00036 -0.00003 0.00045 -0.00036 -0.00003 0.00045 -0.00035 -0.00004 0.00044 -0.00036 -0.00003 0.00010 0.00008 -0.00019 0.00010 0.00008 -0.00019 0.00010 0.00008 -0.00019 0.00010 0.00008 -0.00019 -0.00006 0.00007 -0.00002 -0.00006 0.00007 -0.00001 -0.00006 0.00007 -0.00002 -0.00006 0.00007 -0.00002 -0.00060 -0.00232 -0.00100 -0.00271 0.00059 0.00230 0.00099 0.00270 0.00058 0.00228 0.00098 0.00268 -0.00059 -0.00231 -0.00098 -0.00271 0.00001 -0.00174 0.00178 0.00003 0.00117 0.00153 -0.00057 -0.00021 0.00000 0.00177 -0.00177 0.00001 -0.00118 -0.00154 0.00055 0.00019 -0.00119 -0.00154 0.00052 0.00018 0.00119 0.00155 -0.00055 -0.00020 0.00055 0.00081 0.00018 0.00044 -0.00055 -0.00079 -0.00019 -0.00043 -0.00054 -0.00078 -0.00019 -0.00043 0.00054 0.00080 0.00018 0.00044 0.00000 0.00024 -0.00026 -0.00002 0.00001 -0.00025 0.00025 -0.00001 0.00266 -0.00331 -0.00332 0.00267 -0.00332 -0.00332 0.00029 0.00029 0.00028 0.00030 0.00030 0.00030 -0.00010 -0.00016 -0.00009 -0.00016 -0.00010 -0.00016 -0.00010 -0.00016 0.00043 0.00014 0.00042 0.00014 0.00014 0.00014 0.00025 0.00025 0.00022 0.00025 0.00026 0.00022 0.00056 -0.00054 -0.00003 0.00057 -0.00055 -0.00003 0.00057 -0.00054 -0.00004 0.00056 -0.00055 -0.00003 0.00001 0.00046 -0.00050 0.00001 0.00047 -0.00050 0.00001 0.00046 -0.00049 0.00001 0.00046 -0.00049 0.00002 0.00014 -0.00018 0.00003 0.00014 -0.00018 0.00002 0.00015 -0.00018 0.00003 0.00014 -0.00018 -0.00084 -0.00044 -0.00120 -0.00080 0.00084 0.00042 0.00120 0.00078 0.00083 0.00039 0.00119 0.00076 -0.00083 -0.00043 -0.00119 -0.00079 0.00001 0.00047 -0.00042 0.00004 -0.00048 0.00022 -0.00009 0.00062 -0.00001 -0.00044 0.00044 0.00001 0.00047 -0.00023 0.00006 -0.00064 0.00046 -0.00023 0.00003 -0.00065 -0.00046 0.00024 -0.00007 0.00063 0.00007 0.00111 -0.00064 0.00041 -0.00007 -0.00110 0.00063 -0.00040 -0.00005 -0.00108 0.00064 -0.00039 0.00006 0.00111 -0.00065 0.00040 0.00000 0.00103 -0.00105 -0.00002 0.00001 -0.00104 0.00104 -0.00001 3.14536 3.63506 3.63507 3.14535 3.63507 3.63507 2.63956 2.65186 2.63956 2.65186 2.65186 2.65186 2.67600 2.07206 2.67600 2.07206 2.67600 2.07206 2.67600 2.07206 2.67559 2.06926 2.67559 2.06926 2.06926 2.06926 1.84040 1.84041 1.61350 1.84041 1.84041 1.61350 2.10970 2.05415 2.11870 2.10969 2.05415 2.11871 2.10969 2.05415 2.11871 2.10970 2.05415 2.11870 2.05894 2.08369 2.14000 2.05894 2.08369 2.14000 2.05894 2.08369 2.14000 2.05894 2.08369 2.14000 2.10537 2.08623 2.09149 2.10537 2.08623 2.09149 2.10536 2.08623 2.09149 2.10537 2.08623 2.09149 2.76027 -0.34341 0.89692 -2.20676 -2.76026 0.34341 -0.89691 2.20676 -2.76026 0.34341 -0.89691 2.20676 2.76026 -0.34341 0.89692 -2.20676 -0.00001 -3.10226 3.10226 0.00001 3.12348 0.01685 0.02000 -3.08663 0.00000 3.10226 -3.10226 0.00000 -3.12347 -0.01684 -0.02001 3.08662 -3.12348 -0.01684 -0.02002 3.08662 3.12348 0.01685 0.02001 -3.08662 -0.01985 3.13682 3.08558 -0.04094 0.01985 -3.13682 -3.08558 0.04094 0.01986 -3.13681 -3.08558 0.04094 -0.01985 3.13682 3.08558 -0.04094 0.00000 -3.12647 3.12647 0.00000 0.00000 3.12647 -3.12647 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001197 0.000201 0.006092 0.001169 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.467590e-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 R21 R22 R23 R24 R25 R26 1 1 1 2 2 2 5 5 6 6 7 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 3 5 6 4 7 8 7 9 8 10 11 12 13 17 14 18 15 19 16 20 15 21 16 22 23 24 1.663 1.9253 1.9254 1.663 1.9254 1.9254 1.3966 1.4031 1.3966 1.4031 1.4031 1.4031 1.4161 1.0966 1.4161 1.0966 1.4161 1.0966 1.4161 1.0966 1.4156 1.0949 1.4156 1.0949 1.0949 1.0949 -DE/DX = 0.0012|-DE/DX = -0.0007|-DE/DX = -0.0007|-DE/DX = 0.0012|-DE/DX = -0.0007|-DE/DX = -0.0007|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001 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 A41 A42 3 3 5 4 4 7 1 1 7 1 1 8 2 2 5 2 2 6 5 5 13 6 6 14 7 7 15 8 8 16 9 9 15 10 10 16 11 11 13 12 12 14 1 1 1 2 2 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 5 6 6 7 8 8 7 9 9 8 10 10 5 11 11 6 12 12 13 17 17 14 18 18 15 19 19 16 20 20 15 21 21 16 22 22 13 23 23 14 24 24 105.4327 105.4335 92.4342 105.4331 105.4327 92.4343 120.8445 117.7252 121.3944 120.8439 117.7254 121.3948 120.8439 117.7251 121.3952 120.8444 117.7252 121.3945 117.968 119.36 122.6413 117.9681 119.3599 122.6413 117.9678 119.3603 122.6411 117.9682 119.3601 122.641 120.6273 119.5241 119.8438 120.6271 119.5245 119.8436 120.6271 119.5241 119.8439 120.6271 119.5242 119.8438 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 3 3 6 6 3 3 5 5 4 4 8 8 4 4 7 7 1 1 9 9 1 1 7 7 1 1 10 10 1 1 8 8 2 2 5 5 2 2 6 6 5 5 17 17 6 6 18 18 7 7 19 19 8 8 20 20 9 9 21 21 10 10 22 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 7 9 7 9 8 10 8 10 5 11 5 11 6 12 6 12 2 11 2 11 13 17 13 17 2 12 2 12 14 18 14 18 15 19 15 19 16 20 16 20 15 21 15 21 16 22 16 22 13 23 13 23 14 24 14 24 11 23 11 23 12 24 12 158.2002 -19.6507 51.4584 -126.3926 -158.1991 19.652 -51.458 126.393 -158.1984 19.6534 -51.4573 126.3944 158.1991 -19.6516 51.4576 -126.393 -0.0007 -177.7729 177.7707 -0.0015 178.9897 0.9524 1.1512 -176.886 0.0001 177.7712 -177.7714 -0.0003 -178.9887 -0.9516 -1.1502 176.8869 -178.9883 -0.9518 -1.149 176.8874 178.9886 0.9514 1.1505 -176.8867 -1.1412 179.6626 176.8273 -2.3689 1.1413 -179.6634 -176.8271 2.3682 1.1406 -179.6643 -176.8271 2.3681 -1.1409 179.663 176.8275 -2.3686 -0.0001 -179.1927 179.1935 0.001 -0.0004 179.1931 -179.1931 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 240.25719999999984 AuxInfo=1/0/N:13,15,14,16,9,11,10,12,5,7,6,8,3,4,1,2/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.1,14.1,15.3,16.3/rA:24S3S3O1O1C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;s1;s2;s1;s1;s2s5;s2s6;s5;s6;s7;s8;s9;s10;s11s13;s12s14;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.266500 0.000000 1.500187 4.668709 0.000000 4.668422 1.500080 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6.580074 2.209771 6.012601 5.047886 6.843181 0.000000 5.061884 2.933716 6.228055 2.565206 4.957326 3.424932 4.186296 2.163349 6.127299 3.953729 4.807759 1.096573 6.580036 3.468292 6.012578 2.209771 6.843142 5.047882 4.620386 0.000000 5.037068 5.815289 5.047428 6.439130 3.411246 5.898829 3.890462 6.188321 2.175431 6.651311 3.448802 7.169492 1.094929 7.587834 2.178436 7.818049 2.547633 6.706752 4.374624 7.591274 0.000000 5.037083 5.815294 5.047471 6.439123 5.898829 3.411247 6.188331 3.890471 6.651303 2.175434 7.169521 3.448802 7.587835 1.094930 7.818071 2.178436 6.706732 2.547637 7.591313 4.374625 8.330557 0.000000 5.815286 5.037078 6.439128 5.047453 3.890471 6.188332 3.411244 5.898840 3.448804 7.169509 2.175433 6.651323 2.178438 7.818070 1.094930 7.587849 4.374629 7.591288 2.547631 6.706767 2.505391 8.699166 0.000000 5.815292 5.037078 6.439152 5.047437 6.188318 3.890466 5.898836 3.411248 7.169484 3.448800 6.651335 2.175434 7.818050 2.178438 7.587850 1.094929 7.591253 4.374625 6.706792 2.547633 8.699144 2.505388 8.330574 0.000000 0.5895093 0.4296685 0.2993199 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= 184 184 184 184 184 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 7260 NPrTT= 36404 LenC2= 6582 LenP2D= 21313. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 6.12D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 184 184 184 184 184 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -1406.85790158712 -1405.50392627192 1.353975315202 -1406.83204226691 -1.328115994997 -1407.42136733469 -0.589325067772 -1407.45667991398 -0.035312579297 -1407.46938097646 -0.012701062479 -1407.47040293607 -0.001021959603 -1407.47054308101 -0.000140144940 -1407.47054616245 -0.000003081447 -1407.47061544121 -0.000069278758 -1407.47061582754 -0.000000386329 -1407.47061575478 0.000000072756 -1407.47061594172 -0.000000186933 -1407.47061594952 -0.000000007804 -1407.47061594968 -0.000000000159 -1407.47061594985 -0.000000000166 -1407.47061594986 -0.000000000013 -1407.47061594989 -0.000000000027 -1407.47061595 18 1.404135363400e+03 -5.950325422466e+03 1.821581204452e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378582. IVT= 131494 IEndB= 131494 NGot= 983040000 MDV= 811255851 LenX= 811255851 LenY= 811218546 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.79222421e-05 -2.04795055e-04 3.20007776e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.000027402 -0.087448400 -0.081030699 -0.000001859 0.087551932 -0.081113631 -0.000039127 0.136312125 0.054592940 0.000023365 -0.136433134 0.054693146 0.026541434 -0.024659196 0.011675510 -0.026557527 -0.024472483 0.011682942 0.026611115 0.024674142 0.011663025 -0.026647190 0.024472728 0.011724563 -0.005634499 0.013805990 -0.003437554 0.005557156 0.013667933 -0.003402404 -0.005724024 -0.013808736 -0.003448099 0.005730380 -0.013706297 -0.003483980 0.006764780 0.004385680 0.003722176 -0.006673305 0.004551729 0.003678446 0.006780601 -0.004338602 0.003728821 -0.006786310 -0.004462962 0.003727795 -0.005803539 0.006402421 -0.000960948 0.005802776 0.006457905 -0.000955845 -0.005791530 -0.006461256 -0.000955563 0.005797045 -0.006466846 -0.000956151 0.004075951 0.003853692 0.002227026 -0.004061019 0.003827695 0.002205262 0.004075547 -0.003850703 0.002205405 -0.004067624 -0.003855357 0.002217816 0.136433134 0.033147602 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1407.52975045818 -1407.53043431131 -0.000683853137 -1407.53011401540 0.000320295918 -1407.53043825792 -0.000324242521 -1407.53046309532 -0.000024837405 -1407.53041846575 0.000044629570 -1407.53041848412 -0.000000018368 -1407.53041850198 -0.000000017861 -1407.53041869522 -0.000000193241 -1407.53041879999 -0.000000104770 -1407.53041880310 -0.000000003106 -1407.53041880327 -0.000000000171 -1407.53041880327 0.000000000004 -1407.53041880327 -0.000000000006 -1407.53041880 14 1.402378275850e+03 -5.872030347130e+03 1.783748297101e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378582. IVT= 131494 IEndB= 131494 NGot= 983040000 MDV= 811255851 LenX= 811255851 LenY= 811218546 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 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 O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.217082 -88.217080 -18.753803 -18.753803 -9.966992 -9.966975 -9.966643 -9.966636 -9.939778 -9.939774 -9.939752 -9.939750 -9.937594 -9.937590 -9.937295 -9.937294 -7.813562 -7.813525 -5.834134 -5.834121 -5.832246 -5.832238 -5.826205 -5.826197 -0.911017 -0.905651 -0.821470 -0.813796 -0.746217 -0.725713 -0.711874 -0.706788 -0.669058 -0.644231 -0.575511 -0.573472 -0.572494 -0.542085 -0.501818 -0.475797 -0.444400 -0.441180 -0.436015 -0.418596 -0.412607 -0.407557 -0.407259 -0.402761 -0.383926 -0.360689 -0.356572 -0.343496 -0.339863 -0.339515 -0.337373 -0.334580 -0.264259 -0.257955 -0.257124 -0.255191 -0.237759 -0.227756 -0.213344 -0.205223 -0.081883 -0.078836 -0.069254 -0.068650 -0.058193 -0.056043 -0.050009 -0.018972 -0.012958 0.012025 0.070179 0.077507 0.107690 0.112186 0.117072 0.118820 0.129628 0.130641 0.144808 0.148377 0.196713 0.205644 0.207801 0.211787 0.219675 0.238738 0.246579 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15.953317 15.953270 15.953671 15.956260 15.956489 15.955841 15.956351 15.956210 15.956264 18.399540 18.399479 17.462137 17.462567 17.466763 17.467027 17.475021 17.475265 2.509959 2.627796 1.706950 1.516824 1.820652 2.002051 1.641196 1.683392 2.297727 2.143139 1.552289 1.532706 1.718831 1.784508 1.164585 1.367416 1.392984 1.382895 1.625654 1.548416 1.262132 1.440916 1.489009 1.702760 1.690829 2.038988 1.045127 1.797736 1.634823 1.399538 1.492744 1.718951 1.331749 1.199167 1.256887 1.268587 2.099227 2.185827 2.261393 2.352801 1.616592 1.721704 1.559273 1.885178 2.171546 2.039316 2.623106 2.733362 2.518219 2.841218 1.884506 1.813275 1.273312 1.360525 1.157199 1.174202 1.306149 1.230371 1.420037 1.411003 1.146666 1.166388 1.004708 1.045133 1.384574 1.277987 1.309976 1.278040 1.735688 1.313722 1.391374 1.560610 1.431249 2.310457 1.479706 1.889255 1.311235 1.472844 1.926315 1.465808 1.757023 1.724231 2.473905 1.657370 2.084555 1.584141 1.682980 1.757689 1.786007 1.724749 2.399890 2.239040 2.064437 1.705989 2.102639 2.322817 2.592485 1.779795 2.202721 2.417281 1.710517 2.061754 2.726730 2.210793 3.533028 3.514766 1.812389 2.241565 2.828816 2.322269 2.471609 2.344390 2.155501 2.551459 2.819402 2.514412 2.701363 2.630944 2.629212 2.531550 2.793581 2.537125 2.982499 2.931843 3.000095 2.918897 2.866572 2.967707 3.351240 3.012318 3.198690 3.286827 2.695858 3.202695 2.603193 2.959167 2.982786 2.899845 2.706375 2.757320 3.607768 2.912952 4.749422 4.164465 13.851048 13.874267 13.843772 13.832173 13.828539 13.892891 29.785138 29.867659 57.408341 57.405280 57.408685 57.405706 57.404799 57.405301 57.396123 57.396261 57.394504 57.399704 57.385997 57.388187 105.855664 105.856077 495.354350 495.588925 1.402378275850D+03 PT984.800S Tue Jan 9 04:47:07 2018 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 24 S S O O C C C C C C C C C C C C H H H H H H H H 0.815740 0.815780 -0.657049 -0.657066 -0.189313 -0.189330 -0.189468 -0.189393 -0.214187 -0.214233 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8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 24 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|24 H 1S|2S 0.74119 1.22709 0.98132 1.00269 1.12907 0.84802 1.79402 1.79259 1.80336 0.21062 0.20996 0.20939 0.65328 0.64280 0.76891 0.38653 0.24295 0.68412 0.74119 1.22709 0.98132 1.00269 1.12907 0.84802 1.79402 1.79259 1.80336 0.21062 0.20996 0.20939 0.65328 0.64280 0.76890 0.38654 0.24293 0.68413 1.13287 0.85895 0.97852 1.02424 1.20193 0.84756 1.20239 0.52024 0.32749 0.49591 1.13287 0.85895 0.97852 1.02424 1.20193 0.84754 1.20242 0.52024 0.32748 0.49592 1.17444 0.81384 0.74176 0.59106 0.84522 0.89757 0.82227 0.10598 -0.03605 0.19066 1.17444 0.81384 0.74176 0.59106 0.84524 0.89755 0.82227 0.10596 -0.03603 0.19066 1.17444 0.81384 0.74176 0.59105 0.84524 0.89756 0.82226 0.10595 -0.03604 0.19066 1.17444 0.81384 0.74176 0.59105 0.84522 0.89758 0.82227 0.10598 -0.03605 0.19066 1.17440 0.81407 0.75730 0.54056 0.84881 0.96751 0.79435 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-0.216776 0.295088 0.295085 0.295086 0.295086 0.243262 0.243261 0.243261 0.243262 0.00000 -4.95292461e-06 -4.75737425e-05 5.82012248e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 -0.0001 1.4793 1.4793 -84.6867 -126.8861 -104.9242 0.0054 0.0000 -0.0007 20.8123 -21.3871 0.5748 0.0054 0.0000 -0.0007 -0.0019 -0.0175 54.3627 -0.0008 -0.0061 69.0773 -0.0005 -0.0016 43.7646 0.0038 -2545.4344 -2088.1123 -587.6143 -0.0787 -0.0008 0.0129 -0.0361 -0.0010 -0.0258 -656.6495 -523.1230 -391.4349 -0.0040 0.0002 -0.0174 0 -1407.5304188 4.52E-9 4.052E-4 15.4734288,-15.9007988,0.42737,0.0039835,0.0000207,-0.0005293 C01 [X(C12H8O2S2)] -0.000005 -0.0000476 0.5820122 @ -0.000000847 -0.001667137 0.000299470 -0.000000375 0.001673515 0.000296976 -0.000000746 0.001115871 0.000423550 0.000000430 -0.001122850 0.000426053 -0.000629621 0.000390843 -0.000401206 0.000632195 0.000391061 -0.000404653 -0.000632304 -0.000391994 -0.000406919 0.000631928 -0.000389347 -0.000403523 0.000015238 0.000109164 -0.000031064 -0.000014971 0.000111298 -0.000030455 0.000016275 -0.000107688 -0.000027546 -0.000017124 -0.000109893 -0.000029027 0.000035208 0.000245474 -0.000022473 -0.000035937 0.000243206 -0.000020894 0.000034117 -0.000246236 -0.000022606 -0.000033832 -0.000244544 -0.000023944 0.000005320 0.000015039 0.000028832 -0.000005395 0.000015020 0.000029332 0.000004914 -0.000015729 0.000029232 -0.000004966 -0.000015454 0.000029157 0.000052549 0.000044091 0.000066093 -0.000052267 0.000044184 0.000065039 0.000052895 -0.000043654 0.000064838 -0.000052682 -0.000044241 0.000065737 240.25719999999984 AuxInfo=1/0/N:13,15,14,16,9,11,10,12,5,7,6,8,3,4,1,2/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.1,14.1,15.3,16.3/rA:24S3S3O1O1C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;s1;s2;s1;s1;s2s5;s2s6;s5;s6;s7;s8;s9;s10;s11s13;s12s14;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000226448 EM64L-G09RevD.01 9-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C12H8O2S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 240.25719999999984 0 1 AuxInfo=1/0/N:13,15,14,16,9,11,10,12,5,7,6,8,3,4,1,2/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.1,14.1,15.3,16.3/rA:24S3S3O1O1C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;s1;s2;s1;s1;s2s5;s2s6;s5;s6;s7;s8;s9;s10;s11s13;s12s14;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32286.inp" -scrdir="/scratch/" chk=000226448-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 000226448 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 32 32 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.001673 0.000405 0.012956 0.004886 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.701104e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1278.3733123296 192 440 192 64 64 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 24 24 24 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 0 240.25719999999984 AuxInfo=1/0/N:13,15,14,16,9,11,10,12,5,7,6,8,3,4,1,2/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.1,14.1,15.3,16.3/rA:24S3S3O1O1C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;s1;s2;s1;s1;s2s5;s2s6;s5;s6;s7;s8;s9;s10;s11s13;s12s14;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.370916 0.000000 1.663046 4.926867 0.000000 4.926849 1.663032 6.380530 0.000000 1.925343 2.900852 2.859507 4.133775 0.000000 1.925355 2.900856 2.859532 4.133772 2.780076 0.000000 2.900848 1.925355 4.133780 2.859514 1.396642 3.111187 0.000000 2.900852 1.925353 4.133795 2.859504 3.111178 1.396643 2.780084 0.000000 2.861722 4.222008 3.080060 5.265523 1.403148 3.892714 2.441547 4.375564 0.000000 2.861733 4.222011 3.080100 5.265520 3.892717 1.403146 4.375575 2.441550 4.742465 0.000000 4.222005 2.861728 5.265532 3.080082 2.441553 4.375584 1.403145 3.892734 2.858531 5.537368 0.000000 4.222006 2.861728 5.265543 3.080066 4.375564 2.441546 3.892723 1.403145 5.537338 2.858526 4.742490 0.000000 4.184615 4.720491 4.474304 5.389989 2.416197 4.965072 2.795552 5.160337 1.416131 5.839496 2.460094 6.176269 0.000000 4.184625 4.720496 4.474338 5.389984 4.965071 2.416195 5.160345 2.795560 5.839487 1.416129 6.176297 2.460095 6.767417 0.000000 4.720487 4.184623 5.389986 4.474322 2.795559 5.160347 2.416193 4.965083 2.460093 6.176286 1.416133 5.839507 1.415633 6.913912 0.000000 4.720494 4.184625 5.390011 4.474308 5.160334 2.795556 4.965079 2.416198 6.176262 2.460092 5.839518 1.416133 6.913893 1.415636 6.767431 0.000000 2.933711 5.061886 2.565187 6.228034 2.163351 4.186277 3.424933 4.957319 1.096574 4.807723 3.953735 6.127289 2.209773 6.012544 3.468293 6.580017 0.000000 2.933720 5.061889 2.565238 6.228033 4.186287 2.163349 4.957334 3.424935 4.807732 1.096574 6.127324 3.953730 6.012565 2.209770 6.580050 3.468292 4.620333 0.000000 5.061885 2.933720 6.228049 2.565233 3.424938 4.957351 2.163352 4.186314 3.953733 6.127334 1.096572 4.807771 3.468290 6.580074 2.209771 6.012601 5.047887 6.843181 0.000000 5.061884 2.933717 6.228055 2.565207 4.957326 3.424931 4.186295 2.163349 6.127299 3.953729 4.807759 1.096572 6.580036 3.468292 6.012578 2.209770 6.843142 5.047882 4.620386 0.000000 5.037068 5.815288 5.047428 6.439129 3.411246 5.898829 3.890462 6.188321 2.175430 6.651311 3.448802 7.169492 1.094929 7.587833 2.178435 7.818049 2.547633 6.706752 4.374624 7.591273 0.000000 5.037084 5.815295 5.047472 6.439124 5.898830 3.411247 6.188330 3.890471 6.651303 2.175434 7.169521 3.448803 7.587835 1.094930 7.818070 2.178436 6.706732 2.547637 7.591313 4.374624 8.330557 0.000000 5.815286 5.037077 6.439127 5.047452 3.890470 6.188332 3.411244 5.898840 3.448803 7.169509 2.175433 6.651322 2.178438 7.818069 1.094931 7.587848 4.374629 7.591288 2.547631 6.706767 2.505391 8.699165 0.000000 5.815292 5.037079 6.439152 5.047437 6.188319 3.890466 5.898836 3.411247 7.169484 3.448800 6.651335 2.175434 7.818050 2.178438 7.587849 1.094929 7.591253 4.374626 6.706792 2.547632 8.699144 2.505388 8.330573 0.000000 C12H8O2S2 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 0 240.25719999999984 AuxInfo=1/0/N:13,15,14,16,9,11,10,12,5,7,6,8,3,4,1,2/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.1,14.1,15.3,16.3/rA:24S3S3O1O1C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;s1;s2;s1;s1;s2s5;s2s6;s5;s6;s7;s8;s9;s10;s11s13;s12s14;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.5895092 0.4296685 0.2993199 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= 7260 NPrTT= 36404 LenC2= 6582 LenP2D= 21313. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 6.12D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 184 184 184 184 184 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -1406.86961103260 -1404.45162108517 2.417989947426 -1406.48502262565 -2.033401540476 -1407.27373230595 -0.788709680298 -1407.38184682402 -0.108114518077 -1407.51885526127 -0.137008437249 -1407.52380810930 -0.004952848029 -1407.53009106661 -0.006282957312 -1407.53045675702 -0.000365690409 -1407.53046364721 -0.000006890186 -1407.53041846659 0.000045180620 -1407.53041803785 0.000000428744 -1407.53041861987 -0.000000582028 -1407.53041879951 -0.000000179640 -1407.53041880096 -0.000000001449 -1407.53041880274 -0.000000001781 -1407.53041880286 -0.000000000115 -1407.53041880288 -0.000000000025 -1407.53041880 18 1.402378275190e+03 -5.872030273236e+03 1.783748266913e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=175378894. IVT= 131806 IEndB= 131806 NGot= 402653184 MDV= 230868723 LenX= 230868723 LenY= 230831418 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= 18528 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 402652748 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=175254444. 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 1.09D-14 1.33D-09 XBig12= 5.96D+02 8.96D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 1.09D-14 1.33D-09 XBig12= 2.83D+02 4.06D+00. 72 vectors produced by pass 2 Test12= 1.09D-14 1.33D-09 XBig12= 2.01D+00 2.44D-01. 72 vectors produced by pass 3 Test12= 1.09D-14 1.33D-09 XBig12= 2.61D-03 8.95D-03. 66 vectors produced by pass 4 Test12= 1.09D-14 1.33D-09 XBig12= 1.55D-06 1.55D-04. 16 vectors produced by pass 5 Test12= 1.09D-14 1.33D-09 XBig12= 1.04D-10 1.10D-06. 3 vectors produced by pass 6 Test12= 1.09D-14 1.33D-09 XBig12= 2.93D-14 2.06D-08. 1 vectors produced by pass 7 Test12= 1.09D-14 1.33D-09 XBig12= 1.67D-16 1.66D-09. InvSVY: IOpt=1 It= 1 EMax= 7.19D-15 Solved reduced A of dimension 374 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 168.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 207.982 0.000 196.883 0.000 0.005 99.936 365.485 0.001 527.606 0.000 0.016 196.670 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1289.500S Tue Jan 9 04:52:56 2018 -88.21708 -88.21708 -18.75380 -18.75380 -9.96699 -9.96697 -9.96664 -9.96664 -9.93978 -9.93977 -9.93975 -9.93975 -9.93759 -9.93759 -9.93729 -9.93729 -7.81356 -7.81352 -5.83413 -5.83412 -5.83225 -5.83224 -5.82620 -5.82620 -0.91102 -0.90565 -0.82147 -0.81380 -0.74622 -0.72571 -0.71187 -0.70679 -0.66906 -0.64423 -0.57551 -0.57347 -0.57249 -0.54208 -0.50182 -0.47580 -0.44440 -0.44118 -0.43601 -0.41860 -0.41261 -0.40756 -0.40726 -0.40276 -0.38393 -0.36069 -0.35657 -0.34350 -0.33986 -0.33952 -0.33737 -0.33458 -0.26426 -0.25796 -0.25712 -0.25519 -0.23776 -0.22776 -0.21334 -0.20522 -0.08188 -0.07884 -0.06925 -0.06865 -0.05819 -0.05604 -0.05001 -0.01897 -0.01296 0.01202 0.07018 0.07751 0.10769 0.11219 0.11707 0.11882 0.12963 0.13064 0.14481 0.14838 0.19671 0.20564 0.20780 0.21179 0.21967 0.23874 0.24658 0.24802 0.25714 0.26598 0.29524 0.30274 0.30718 0.31173 0.32482 0.32485 0.32983 0.33941 0.34174 0.34470 0.34935 0.36385 0.36779 0.36808 0.36939 0.36991 0.39431 0.39758 0.40666 0.41175 0.42562 0.42645 0.42950 0.42986 0.46775 0.47010 0.47411 0.48468 0.50770 0.52372 0.54187 0.54541 0.55557 0.56789 0.58395 0.58667 0.58945 0.61678 0.67356 0.67684 0.68476 0.68568 0.68830 0.70553 0.71538 0.73453 0.76399 0.76542 0.77614 0.77714 0.83866 0.86068 0.90347 0.90992 0.91725 0.93626 0.94115 0.95982 0.98717 1.02640 1.02998 1.03651 1.10757 1.10964 1.12813 1.13995 1.19545 1.22289 1.23281 1.28392 1.41316 1.44310 1.47831 1.48246 5.03161 5.06949 5.07838 5.09411 5.15062 5.16989 7.41281 7.60600 22.22765 22.27394 22.49417 22.51965 22.54083 22.55304 22.63212 22.64035 22.64453 22.65926 22.75191 22.77055 41.42765 41.42994 191.66859 191.88229 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 24 S S O O C C C C C C C C C C C C H H H H H H H H 0.672093 0.672097 -0.590110 -0.590115 -0.146753 -0.146745 -0.146739 -0.146744 -0.215814 -0.215821 -0.215825 -0.215816 -0.216775 -0.216775 -0.216774 -0.216776 0.295088 0.295085 0.295086 0.295087 0.243262 0.243262 0.243261 0.243262 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 S S O O C C C C C C C C C C C C 0.672093 0.672097 -0.590110 -0.590115 -0.146753 -0.146745 -0.146739 -0.146744 0.079274 0.079264 0.079261 0.079270 0.026487 0.026487 0.026487 0.026485 0.00000 -5.19420600e-06 -4.74908332e-05 5.82012014e-01 2.07982166e+02 -1.04920846e-05 1.96882885e+02 1.04762478e-04 4.74630181e-03 9.99361407e+01 -8.5560 -4.1308 -3.5407 -0.0023 -0.0014 0.0026 52.7852 113.1033 127.8812 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 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|A|A|A 52.7852 113.1029 127.8812 134.0646 158.5950 167.1307 169.7975 219.0226 261.7807 283.5919 294.7139 333.7720 389.7608 404.0930 430.7122 432.4214 433.6499 497.3628 498.0107 542.1933 614.9811 627.6653 662.7109 674.7652 703.1264 727.0509 771.2209 778.5559 816.4677 818.8589 888.6607 892.8381 962.9646 963.8424 965.2362 983.8105 1000.8866 1001.8737 1013.5767 1016.1624 1042.1546 1074.5560 1114.9536 1120.0240 1167.8828 1168.2204 1238.6167 1243.1934 1385.6982 1388.0145 1415.6530 1416.4467 1418.8612 1425.7334 1566.2664 1574.0254 1584.7972 1595.6797 3131.4974 3131.8917 3135.2412 3135.6654 3151.0175 3151.2639 3170.6644 3170.8927 6.1654 4.2195 11.1040 4.6124 7.4593 6.3661 8.5743 6.7871 16.0042 10.8277 5.9319 14.5127 5.7146 8.9604 8.3460 3.9502 7.5551 4.8337 4.1557 4.1191 6.9333 6.8522 7.3109 7.2505 4.4683 4.5268 1.1903 1.2200 18.3785 18.4934 1.3042 1.3374 1.3752 7.6660 1.3782 7.0126 1.3388 1.3606 3.6288 2.8610 2.2175 2.5549 1.4827 1.4899 1.0693 1.0693 1.4600 1.4515 8.4231 9.3336 2.0708 2.2355 2.1078 2.2524 6.2569 6.2009 7.3032 7.6980 1.0876 1.0876 1.0901 1.0900 1.0927 1.0929 1.0999 1.0999 0.0101 0.0318 0.1070 0.0488 0.1105 0.1048 0.1457 0.1918 0.6462 0.5131 0.3036 0.9526 0.5115 0.8621 0.9122 0.4352 0.8371 0.7045 0.6073 0.7134 1.5449 1.5905 1.8918 1.9450 1.3015 1.4098 0.4171 0.4357 7.2183 7.3061 0.6068 0.6281 0.7513 4.1960 0.7565 3.9990 0.7902 0.8047 2.1965 1.7406 1.4190 1.7381 1.0860 1.1012 0.8593 0.8598 1.3197 1.3218 9.5293 10.5946 2.4451 2.6426 2.5002 2.6975 9.0436 9.0517 10.8072 11.5483 6.2840 6.2851 6.3133 6.3145 6.3924 6.3945 6.5148 6.5157 3.3459 0.0000 7.2113 0.0171 0.0000 1.7260 17.7575 1.5004 0.0037 0.0000 5.2183 11.7725 5.1310 0.0000 7.7994 15.5555 1.0026 64.7471 0.0000 9.9656 0.2050 0.3454 0.0000 1.1561 0.0000 12.6362 67.8830 96.4173 86.5495 3.4584 0.0000 0.5111 10.1223 0.0000 1.2893 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