Gaussian 09 GINC-KIMIK2024 CBGUSER 000244462 EM64L-G09RevD.01 24-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 234.44339999999988 0 1 AuxInfo=1/0/N:11,10,9,7,8,6,12,13,1,2,3,5,4/E:(9,10,11)/CRV:7.3,12.1/rA:26ClClClOO1CCCCCCC3CHHHHHHHHHHHHH/rB:;;;;;s6;s4s6;s7;s6;s9;s4s5;s1s2s3s12;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23258.inp" -scrdir="/scratch/" chk=000244462.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 000244462 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 35 35 35 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 0 0 0 0 0 0 0 0 0 1 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 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 1 2 3 4 4 5 6 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 13 13 13 8 12 12 7 8 10 14 9 15 16 17 18 11 19 20 21 22 23 24 25 26 13 1.7441 1.7524 1.7481 1.4721 1.3555 1.2002 1.5399 1.5364 1.5318 1.1214 1.5341 1.1083 1.108 1.1041 1.1048 1.5269 1.1067 1.1117 1.0994 1.095 1.0952 1.0954 1.0965 1.0963 1.5408 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A43 A44 A45 A46 8 7 7 7 8 8 10 6 6 6 9 9 15 4 4 4 6 6 17 7 7 7 11 11 19 6 6 6 21 21 22 9 9 9 24 24 25 4 4 5 1 1 1 2 2 3 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 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 12 8 10 14 10 14 14 9 15 16 15 16 16 6 17 18 17 18 18 11 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 5 13 13 2 3 12 3 12 12 117.7837 112.3763 110.3352 108.545 110.0065 106.7286 108.7115 113.1194 108.9299 109.8191 109.4813 109.9827 105.199 108.6905 109.6764 101.4469 112.9861 112.8111 110.5706 111.4763 110.2443 109.9279 109.6728 109.2277 106.1458 110.9329 111.8285 111.6963 107.2022 107.527 107.4194 111.8808 111.5402 111.0325 107.5241 107.4815 107.146 126.7884 106.6803 126.5287 109.4752 109.604 109.696 109.33 108.8174 109.901 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 8 8 8 8 8 10 10 10 14 14 14 7 7 7 10 10 10 14 14 14 7 7 7 8 8 8 14 14 14 6 6 6 15 15 15 16 16 16 7 7 7 19 19 19 20 20 20 4 4 4 5 5 5 4 4 4 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 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 8 8 8 12 12 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 6 17 18 5 13 9 15 16 9 15 16 9 15 16 4 17 18 4 17 18 4 17 18 21 22 23 21 22 23 21 22 23 11 19 20 11 19 20 11 19 20 24 25 26 24 25 26 24 25 26 1 2 3 1 2 3 -104.8319 19.1399 136.0845 -7.4723 173.092 63.2575 -174.7521 -60.0301 -173.5707 -51.5802 63.1417 -54.5456 67.4449 -177.8332 62.036 -59.9432 173.7251 -61.3199 176.7008 50.3692 -179.0901 58.9306 -67.401 -66.2501 174.1251 53.698 58.2913 -61.3334 178.2395 174.8261 55.2014 -65.2257 172.3174 50.2656 -66.4126 50.6363 -71.4155 171.9063 -64.4854 173.4628 56.7846 -61.1135 59.3751 178.8039 61.2677 -178.2437 -58.8149 177.2097 -62.3017 57.1271 178.5025 -61.7552 57.9325 -0.9351 118.8072 -121.5051 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 137 156 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 26 26 26 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= 6786 NPrTT= 32187 LenC2= 6132 LenP2D= 19288. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 2.69D-03 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00228 0.00276 0.00307 0.00331 0.00387 0.00409 0.00962 0.02403 0.03209 0.03463 0.03607 0.04712 0.04726 0.04844 0.05067 0.05221 0.05399 0.05469 0.05499 0.05556 0.05569 0.06392 0.08298 0.08752 0.10519 0.11228 0.11562 0.12150 0.12545 0.13790 0.15651 0.15917 0.15987 0.16000 0.16011 0.16045 0.16619 0.18497 0.19453 0.20202 0.22008 0.22694 0.23130 0.24154 0.25315 0.25541 0.26513 0.27328 0.27662 0.28626 0.29005 0.29400 0.29784 0.30476 0.30888 0.31276 0.32307 0.32719 0.32851 0.32916 0.33031 0.33189 0.33471 0.33854 0.34091 0.34131 0.34208 0.34232 0.34977 0.37121 0.53377 0.97299 RFO step: Lambda=-4.54654201D-07. 1 2 3 0.00205902 0.00000227 0.00000000 0.00000247 0.00000218 0.00000218 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 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 A43 A44 A45 A46 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 3.47884 3.53139 3.51975 2.84624 2.58778 2.35311 2.93399 2.91021 2.92438 2.10343 2.92278 2.09578 2.09628 2.08452 2.08360 2.91874 2.09716 2.09185 2.08707 2.09036 2.08789 2.09109 2.09033 2.08850 2.94043 2.06048 1.97299 1.94646 1.88082 1.94020 1.82435 1.89226 2.01096 1.87840 1.90943 1.89541 1.91602 1.84607 1.91914 1.89095 1.80832 1.96673 1.94205 1.92942 1.95854 1.90541 1.92229 1.91070 1.89855 1.86603 1.93174 1.94726 1.92947 1.88178 1.88795 1.88357 1.94135 1.93490 1.94291 1.88023 1.88274 1.87901 2.21434 1.90472 2.16410 1.90542 1.90710 1.92833 1.90924 1.90208 1.91155 -1.91921 0.23717 2.28678 -0.04015 3.10814 1.10960 -3.05648 -1.05856 -2.97229 -0.85519 1.14274 -0.89742 1.21968 -3.06558 1.16621 -0.94525 -3.12371 -1.03843 3.13330 0.95483 -3.07637 1.09537 -1.08310 -1.08698 3.10074 1.00454 1.13222 -0.96324 -3.05944 3.12816 1.03270 -1.06350 3.05268 0.93118 -1.11268 0.94482 -1.17667 3.06265 -1.06580 3.09589 1.05203 -1.04576 1.04595 3.13715 1.07271 -3.11877 -1.02756 3.10604 -1.08544 1.00577 -3.12844 -1.03492 1.05313 0.01961 2.11313 -2.08201 -0.00030 0.00000 0.00009 0.00011 -0.00001 0.00011 0.00007 0.00000 -0.00006 0.00002 0.00000 0.00000 0.00001 -0.00004 0.00002 -0.00003 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00014 -0.00004 0.00003 -0.00004 0.00001 0.00001 0.00000 0.00000 0.00004 -0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00000 -0.00003 0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00004 -0.00002 0.00003 0.00002 0.00000 0.00009 -0.00012 0.00001 0.00001 -0.00001 0.00001 0.00002 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00004 -0.00001 -0.00002 -0.00002 0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00029 0.00020 0.00026 0.00025 -0.00002 0.00019 0.00001 -0.00020 0.00015 -0.00014 0.00002 0.00002 0.00000 0.00003 -0.00003 0.00010 0.00000 0.00001 0.00006 0.00009 0.00007 0.00008 0.00007 0.00007 0.00012 -0.00019 -0.00017 -0.00003 -0.00005 0.00025 -0.00012 0.00012 0.00013 -0.00003 -0.00015 0.00002 -0.00002 0.00005 -0.00027 -0.00015 0.00015 0.00012 0.00005 0.00009 0.00002 -0.00004 0.00000 0.00001 0.00002 -0.00002 -0.00003 0.00006 0.00001 -0.00007 0.00002 0.00001 0.00002 -0.00003 0.00001 0.00001 -0.00001 0.00000 -0.00011 0.00016 0.00000 0.00007 0.00011 0.00021 -0.00010 -0.00004 -0.00025 -0.00019 -0.00031 -0.00020 0.00005 0.00051 -0.00043 -0.00034 -0.00038 -0.00024 -0.00016 -0.00020 -0.00016 -0.00007 -0.00011 -0.00023 0.00008 -0.00017 -0.00026 0.00005 -0.00020 -0.00045 -0.00015 -0.00040 0.00121 0.00128 0.00122 0.00116 0.00123 0.00118 0.00122 0.00129 0.00123 0.00047 0.00047 0.00051 0.00041 0.00041 0.00045 0.00036 0.00035 0.00039 0.00033 0.00034 0.00032 0.00030 0.00031 0.00030 0.00030 0.00031 0.00029 0.00043 0.00062 0.00032 0.00088 0.00107 0.00077 -0.00139 -0.00003 0.00032 0.00044 -0.00008 0.00013 0.00024 -0.00004 -0.00034 0.00012 -0.00009 -0.00001 0.00003 -0.00013 0.00004 -0.00016 0.00004 -0.00001 -0.00002 -0.00001 -0.00005 -0.00003 -0.00003 -0.00002 0.00031 -0.00015 0.00033 -0.00050 0.00011 0.00000 0.00033 -0.00023 0.00017 -0.00011 0.00001 -0.00016 0.00011 -0.00004 -0.00003 -0.00029 -0.00012 0.00012 0.00030 -0.00002 -0.00012 0.00013 0.00015 -0.00004 -0.00014 0.00003 -0.00013 0.00006 -0.00015 -0.00003 0.00016 0.00010 -0.00005 0.00001 -0.00003 0.00002 0.00001 0.00004 0.00023 0.00004 -0.00026 0.00017 0.00013 0.00008 -0.00008 0.00043 -0.00073 -0.00052 -0.00058 -0.00079 0.00070 0.00015 0.00069 0.00052 0.00042 0.00054 0.00037 0.00027 0.00005 -0.00013 -0.00023 -0.00206 -0.00175 -0.00205 -0.00164 -0.00134 -0.00164 -0.00156 -0.00125 -0.00155 0.00062 0.00071 0.00064 0.00066 0.00075 0.00068 0.00092 0.00101 0.00094 -0.00081 -0.00077 -0.00097 -0.00067 -0.00063 -0.00082 -0.00059 -0.00055 -0.00074 0.00060 0.00060 0.00064 0.00066 0.00066 0.00070 0.00059 0.00059 0.00063 0.00092 0.00145 0.00118 0.00039 0.00092 0.00065 -0.00168 0.00017 0.00058 0.00068 -0.00010 0.00032 0.00025 -0.00023 -0.00019 -0.00001 -0.00007 0.00001 0.00003 -0.00009 0.00002 -0.00006 0.00004 0.00001 0.00004 0.00007 0.00002 0.00005 0.00004 0.00005 0.00043 -0.00034 0.00016 -0.00053 0.00006 0.00025 0.00020 -0.00011 0.00031 -0.00014 -0.00015 -0.00015 0.00009 0.00001 -0.00030 -0.00044 0.00003 0.00024 0.00035 0.00007 -0.00010 0.00010 0.00015 -0.00003 -0.00012 0.00001 -0.00016 0.00013 -0.00013 -0.00011 0.00018 0.00010 -0.00002 -0.00002 -0.00002 0.00003 0.00000 0.00004 0.00010 0.00018 -0.00028 0.00024 0.00024 0.00029 -0.00018 0.00039 -0.00098 -0.00071 -0.00089 -0.00100 0.00075 0.00067 0.00027 0.00017 0.00004 0.00030 0.00021 0.00007 -0.00011 -0.00020 -0.00034 -0.00228 -0.00167 -0.00222 -0.00190 -0.00129 -0.00184 -0.00201 -0.00140 -0.00195 0.00183 0.00198 0.00186 0.00182 0.00198 0.00186 0.00214 0.00230 0.00218 -0.00034 -0.00030 -0.00046 -0.00026 -0.00022 -0.00037 -0.00023 -0.00020 -0.00035 0.00093 0.00094 0.00096 0.00096 0.00097 0.00099 0.00089 0.00090 0.00092 0.00135 0.00207 0.00150 0.00127 0.00199 0.00142 3.47716 3.53156 3.52033 2.84692 2.58768 2.35343 2.93424 2.90998 2.92419 2.10342 2.92271 2.09579 2.09631 2.08443 2.08361 2.91868 2.09720 2.09185 2.08711 2.09043 2.08791 2.09114 2.09037 2.08855 2.94087 2.06014 1.97315 1.94593 1.88088 1.94045 1.82456 1.89215 2.01126 1.87827 1.90929 1.89526 1.91610 1.84608 1.91884 1.89051 1.80835 1.96697 1.94240 1.92949 1.95844 1.90551 1.92244 1.91068 1.89843 1.86604 1.93158 1.94738 1.92934 1.88168 1.88813 1.88367 1.94132 1.93488 1.94289 1.88027 1.88274 1.87905 2.21444 1.90490 2.16382 1.90566 1.90734 1.92862 1.90906 1.90247 1.91058 -1.91993 0.23628 2.28578 -0.03940 3.10880 1.10987 -3.05631 -1.05852 -2.97199 -0.85498 1.14281 -0.89753 1.21948 -3.06591 1.16393 -0.94692 -3.12594 -1.04033 3.13201 0.95299 -3.07837 1.09397 -1.08505 -1.08516 3.10272 1.00640 1.13405 -0.96126 -3.05758 3.13031 1.03500 -1.06132 3.05234 0.93088 -1.11313 0.94457 -1.17689 3.06228 -1.06603 3.09569 1.05168 -1.04483 1.04689 3.13811 1.07367 -3.11779 -1.02657 3.10693 -1.08454 1.00668 -3.12709 -1.03286 1.05463 0.02088 2.11512 -2.08059 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000299 0.000040 0.006709 0.002059 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.772124e-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 R23 R24 R25 1 2 3 4 4 5 6 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 13 13 13 8 12 12 7 8 10 14 9 15 16 17 18 11 19 20 21 22 23 24 25 26 13 1.8409 1.8687 1.8626 1.5062 1.3694 1.2452 1.5526 1.54 1.5475 1.1131 1.5467 1.109 1.1093 1.1031 1.1026 1.5445 1.1098 1.107 1.1044 1.1062 1.1049 1.1066 1.1062 1.1052 1.556 -DE/DX = -0.0003|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 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 A43 A44 A45 A46 8 7 7 7 8 8 10 6 6 6 9 9 15 4 4 4 6 6 17 7 7 7 11 11 19 6 6 6 21 21 22 9 9 9 24 24 25 4 4 5 1 1 1 2 2 3 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 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 12 8 10 14 10 14 14 9 15 16 15 16 16 6 17 18 17 18 18 11 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 5 13 13 2 3 12 3 12 12 118.0568 113.0441 111.524 107.7632 111.1651 104.5277 108.4186 115.2194 107.6246 109.4025 108.5989 109.7796 105.7719 109.9584 108.3436 103.6094 112.6853 111.2713 110.5475 112.2163 109.1721 110.139 109.4752 108.7789 106.9157 110.6805 111.5697 110.5506 107.8181 108.1717 107.9208 111.231 110.8617 111.3208 107.7295 107.8732 107.6594 126.8725 109.1324 123.9939 109.1728 109.2688 110.485 109.3916 108.9809 109.524 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 12 12 12 8 8 8 8 8 10 10 10 14 14 14 7 7 7 10 10 10 14 14 14 7 7 7 8 8 8 14 14 14 6 6 6 15 15 15 16 16 16 7 7 7 19 19 19 20 20 20 4 4 4 5 5 4 4 4 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 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 12 12 12 12 12 8 8 8 12 12 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 6 17 18 5 13 9 15 16 9 15 16 9 15 16 4 17 18 4 17 18 4 17 18 21 22 23 21 22 23 21 22 23 11 19 20 11 19 20 11 19 20 24 25 26 24 25 26 24 25 26 1 2 3 1 2 -109.9628 13.5887 131.0226 -2.3003 178.0832 63.5754 -175.1235 -60.6508 -170.2996 -48.9985 65.4742 -51.4185 69.8825 -175.6447 66.8187 -54.1586 -178.9756 -59.4978 179.5249 54.7079 -176.2628 62.7599 -62.0572 -62.2797 177.6591 57.5559 64.8716 -55.1896 -175.2928 179.2306 59.1694 -60.9338 174.9059 53.353 -63.7516 54.1345 -67.4185 175.477 -61.0659 177.3811 60.2766 -59.9175 59.9286 179.7457 61.4618 -178.6921 -58.8749 177.9629 -62.191 57.6261 -179.2466 -59.2968 60.3398 1.1234 121.0733 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 234.44339999999988 AuxInfo=1/0/N:11,10,9,7,8,6,12,13,1,2,3,5,4/E:(9,10,11)/CRV:7.3,12.1/rA:26ClClClOO1CCCCCCC3CHHHHHHHHHHHHH/rB:;;;;;s6;s4s6;s7;s6;s9;s4s5;s1s2s3s12;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.854974 0.000000 2.853683 2.855626 0.000000 3.870954 2.936763 2.914898 0.000000 2.922724 3.630167 3.662278 2.286157 0.000000 5.852393 4.380117 5.297636 2.444822 3.706750 0.000000 5.404692 4.004787 5.583407 2.973325 3.480685 1.539870 0.000000 5.106421 4.217922 4.311889 1.472050 2.785277 1.536443 2.556014 0.000000 5.560731 4.909741 6.248700 3.697470 3.263508 2.565072 1.534056 3.105202 0.000000 6.361432 4.294096 5.329206 2.915789 4.758077 1.531762 2.521281 2.513428 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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 -100.73452 -100.73266 -100.72994 -18.82872 -18.79639 -10.07877 -10.06447 -9.96579 -9.91706 -9.89234 -9.88548 -9.88277 -9.87461 -9.21590 -9.21403 -9.21127 -7.04223 -7.04049 -7.03773 -7.02733 -7.02686 -7.02539 -7.02490 -7.02256 -7.02216 -1.06500 -0.98559 -0.91510 -0.79476 -0.79211 -0.75603 -0.70258 -0.67368 -0.61693 -0.61259 -0.54851 -0.52922 -0.50767 -0.49254 -0.47765 -0.46037 -0.44860 -0.42640 -0.41770 -0.40211 -0.38901 -0.38489 -0.36239 -0.34788 -0.33817 -0.33016 -0.32512 -0.32252 -0.31927 -0.31164 -0.30430 -0.29557 -0.28864 -0.28736 -0.27993 -0.27498 -0.27254 -0.26923 -0.25607 -0.08667 -0.05233 -0.01476 0.02539 0.04234 0.08238 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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 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 24 H 1S 2S 25 H 1S 2S 26 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 0.74386 1.22398 0.97468 1.01062 1.09436 0.89475 1.79934 1.78562 1.80323 0.22707 0.22853 0.22661 0.88630 0.70818 0.93713 0.83133 0.50577 0.90361 0.74386 1.22398 0.97466 1.01074 1.09363 0.89835 1.80010 1.80357 1.78447 0.22703 0.22661 0.22877 0.89514 0.94148 0.69198 0.84371 0.90591 0.50832 0.74386 1.22399 0.97457 1.01099 1.09338 0.89805 1.79296 1.79222 1.80299 0.22784 0.22782 0.22670 0.80288 0.79374 0.93335 0.68377 0.65266 0.90668 1.13233 0.85933 0.94738 0.88326 1.11068 1.10511 1.23145 0.29515 0.23718 0.41267 1.13247 0.85915 0.97757 0.83734 1.16451 1.16981 1.07133 0.36086 0.31320 0.27427 1.17433 0.81413 0.72748 0.54196 0.86990 0.88142 0.86718 0.07116 0.03503 0.04330 1.17429 0.81418 0.72367 0.62641 0.91905 0.86007 0.88550 0.19922 0.05324 0.12801 1.17443 0.81407 0.74911 0.64561 0.74308 0.95635 0.88426 0.05340 0.21525 0.13015 1.17426 0.81426 0.72203 0.61516 0.92109 0.86628 0.88278 0.18088 0.05508 0.14750 1.17421 0.81429 0.72466 0.69535 0.93412 0.89899 0.89230 0.23509 0.19015 0.17106 1.17422 0.81433 0.72574 0.67932 0.91900 0.88656 0.91423 0.22501 0.15664 0.21667 1.17447 0.81406 0.80238 0.09751 0.83735 0.81812 0.84291 0.00978 0.06558 0.05359 1.17442 0.81366 0.69371 1.09278 0.87553 0.82966 0.86525 0.21396 0.21399 0.21500 0.50930 0.28949 0.51338 0.28702 0.51368 0.27969 0.51085 0.23059 0.51416 0.26019 0.51568 0.29275 0.51195 0.24120 0.51022 0.25087 0.51586 0.27125 0.51469 0.26527 0.51542 0.27611 0.51433 0.26660 0.51498 0.26346 -2.1200 -1.8291 -0.1971 2.8070 -97.9499 -99.5774 -100.1150 1.4594 0.1052 3.8700 1.2642 -0.3633 -0.9009 1.4594 0.1052 3.8700 -76.1278 -44.4744 -67.9716 -23.1023 -17.8120 -26.6605 -28.0710 -18.7116 -26.5002 0.0742 -2987.2626 -1241.4624 -685.6177 -77.1267 -175.3869 -60.7760 27.0786 -160.6198 23.8272 -698.9009 -615.8407 -330.3957 3.1194 -45.9750 -27.7147 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 234.44339999999988 AuxInfo=1/0/N:11,10,9,7,8,6,12,13,1,2,3,5,4/E:(9,10,11)/CRV:7.3,12.1/rA:26ClClClOO1CCCCCCC3CHHHHHHHHHHHHH/rB:;;;;;s6;s4s6;s7;s6;s9;s4s5;s1s2s3s12;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.023376 0.000000 3.020137 3.045103 0.000000 4.015868 3.047586 3.067647 0.000000 2.978122 3.775125 3.766260 2.339261 0.000000 6.101188 4.660513 5.527390 2.494727 3.819630 0.000000 5.777482 4.430955 5.960095 3.088469 3.656854 1.552601 0.000000 5.261668 4.401765 4.452895 1.506165 2.844924 1.540017 2.579556 0.000000 5.979597 5.370358 6.654436 3.872575 3.530152 2.617085 1.546671 3.181563 0.000000 6.640599 4.560513 5.596696 2.973204 4.879566 1.547516 2.562892 2.547038 3.965655 0.000000 6.321013 5.824612 7.546992 5.044682 4.348088 3.976785 2.565979 4.621984 1.544530 5.114035 0.000000 2.795549 2.793716 2.797766 1.369395 1.245212 3.451190 3.529612 2.466574 3.923884 4.165346 4.839231 0.000000 1.840923 1.868733 1.862573 2.386034 2.477563 4.647605 4.638481 3.811848 5.212168 4.978878 5.888813 1.556010 0.000000 7.046254 5.769146 6.450733 3.413806 4.517849 1.113087 2.168873 2.114382 2.782120 2.173074 4.200400 4.340395 5.650167 0.000000 6.667947 5.005370 6.835881 4.026651 4.737814 2.164082 1.109040 3.509496 2.171712 2.688083 2.749619 4.552795 5.522164 2.536538 0.000000 4.905343 3.416839 5.282272 2.755346 3.264041 2.187563 1.109303 2.831923 2.187226 2.848024 2.823162 2.970692 3.814172 3.088844 1.768987 0.000000 5.185651 4.920758 4.824946 2.128632 2.379715 2.213317 2.827631 1.103083 2.848645 3.525237 4.288314 2.516737 4.044956 2.496279 3.855604 3.153383 0.000000 5.917627 5.030914 4.568930 2.065373 3.656927 2.195310 3.538857 1.102593 4.176178 2.769259 5.662083 3.180478 4.370282 2.470661 4.342532 3.843144 1.812808 0.000000 6.958954 6.343299 7.419653 4.501336 4.307428 2.816503 2.179718 3.477526 1.109771 4.198558 2.181766 4.729888 6.120143 2.522421 2.546952 3.098816 3.083844 4.294127 0.000000 5.281517 5.178318 6.063959 3.480333 2.629254 2.909721 2.190090 2.895926 1.106958 4.363775 2.170648 3.275084 4.655177 3.164712 3.093262 2.529551 2.261489 3.900854 1.780963 0.000000 5.973037 3.608473 4.899473 2.670556 4.682442 2.195846 2.837487 2.843907 4.327499 1.104428 5.321436 3.776786 4.278966 3.099310 3.035788 2.675890 3.857195 3.162857 4.802061 4.628969 0.000000 7.177403 5.178936 5.695688 3.299446 5.398118 2.208406 3.533139 2.781215 4.804318 1.106170 6.074318 4.630110 5.425178 2.525271 3.716733 3.862581 3.810936 2.545048 4.898762 5.090041 1.786347 0.000000 7.472516 5.226501 6.604985 4.001105 5.737355 2.194522 2.797884 3.507325 4.199818 1.104866 5.158346 5.099790 5.878413 2.520833 2.461427 3.204247 4.376698 3.772816 4.327556 4.834078 1.789299 1.787867 0.000000 7.192178 6.328618 8.288833 5.692957 5.318805 4.265539 2.834550 5.207842 2.201791 5.195313 1.106559 5.662195 6.650124 4.397098 2.561482 3.199011 5.030237 6.197297 2.547115 3.101652 5.459627 6.190705 5.001581 0.000000 5.571875 5.141210 7.081082 4.905575 4.066870 4.311252 2.828812 4.821346 2.196812 5.311205 1.106155 4.500457 5.314438 4.781250 3.094844 2.634291 4.558115 5.913495 3.107152 2.534187 5.287858 6.324059 5.429420 1.787048 0.000000 6.765492 6.682955 8.201591 5.782523 4.728101 4.807359 3.530616 5.284181 2.201885 6.068535 1.105186 5.442041 6.543822 4.891584 3.775209 3.832751 4.748839 6.294525 2.531120 2.511044 6.331281 6.969006 6.146316 1.787900 1.785141 0.000000 0.7271679 0.3251816 0.2832870 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= 175 175 175 175 175 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 6786 NPrTT= 32187 LenC2= 6049 LenP2D= 18904. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 2.97D-03 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 174 174 174 175 175 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1842.04676587597 -1841.35738394719 0.689381928777 -1842.31396818748 -0.956584240292 -1842.34390086916 -0.029932681674 -1842.37958987221 -0.035689003057 -1842.38611969222 -0.006529820004 -1842.38748573712 -0.001366044898 -1842.38762057508 -0.000134837966 -1842.38762793760 -0.000007362518 -1842.38789672333 -0.000268785731 -1842.38789696351 -0.000000240177 -1842.38789727740 -0.000000313898 -1842.38789735190 -0.000000074494 -1842.38789746533 -0.000000113435 -1842.38789746605 -0.000000000717 -1842.38789746611 -0.000000000060 -1842.38789746612 -0.000000000007 -1842.38789746614 -0.000000000021 -1842.38789747 18 1.837315278410e+03 -6.835748391354e+03 1.917414441295e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772937. IVT= 117962 IEndB= 117962 NGot= 939524096 MDV= 806715940 LenX= 806715940 LenY= 806683099 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.34076226e-01 -7.19642127e-01 -7.75340604e-02 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 17 17 17 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.021318858 0.048606797 -0.009618027 -0.024175596 -0.002041019 0.051598891 0.037628789 -0.041220225 -0.009329338 0.000308572 -0.008204612 0.004953054 -0.016690180 0.047245238 -0.046649573 -0.005765279 -0.005718797 -0.000317980 -0.001185072 0.000811778 -0.002663223 -0.003810098 -0.009030963 -0.007601835 0.003595890 0.002077745 -0.004314956 0.002394181 -0.004123597 0.003600164 -0.000742200 0.005330652 -0.003058931 0.017923344 -0.036167464 0.037362351 -0.018066330 0.002775854 -0.021749196 0.005322211 0.002342885 0.001909534 -0.000926189 -0.001105940 -0.001133445 0.000104456 0.000025062 0.000301553 0.000256899 -0.000582015 0.000445411 -0.007089032 0.000029459 -0.002019318 -0.002141987 -0.001589279 0.000282605 -0.003508179 0.000423803 0.002414623 0.002696943 0.001455072 0.001559132 0.000442340 -0.007159881 -0.002807066 -0.005608871 0.001038549 0.003103801 -0.005762056 -0.001609152 0.004202928 0.005053819 0.001709140 0.003577914 -0.001575232 0.004680910 -0.004049074 0.051598891 0.015476670 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1842.41106781703 -1842.41108761482 -0.000019797794 -1842.41108755265 0.000000062174 -1842.41108780392 -0.000000251267 -1842.41108782098 -0.000000017067 -1842.41108783548 -0.000000014496 -1842.41108783710 -0.000000001626 -1842.41108783710 0.000000000006 -1842.41108783713 -0.000000000031 -1842.41108784 9 1.836274719100e+03 -6.738109948990e+03 1.869349121500e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772937. IVT= 117962 IEndB= 117962 NGot= 939524096 MDV= 806715940 LenX= 806715940 LenY= 806683099 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= 16290 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 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 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0.25630 0.51412 0.29666 0.51397 0.25305 0.50819 0.25490 0.51100 0.28024 0.51070 0.27367 0.51094 0.28395 0.51036 0.27288 0.51111 0.26995 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 25 26 Cl Cl Cl O O C C C C C C C C H H H H H H H H H H H H H 0.146489 0.107197 0.119069 -0.227383 -0.194335 -0.031114 -0.362474 -0.342727 -0.378033 -0.708535 -0.693388 0.497371 -0.732855 0.196749 0.192253 0.203060 0.254961 0.229380 0.189224 0.232975 0.236902 0.208767 0.215637 0.205113 0.216758 0.218940 0.00000 -1.04322409e+00 -7.51624350e-01 -1.37095820e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.6516 -1.9104 -0.3485 3.2867 -98.4915 -99.2239 -100.4420 1.6440 0.0084 4.0374 0.8943 0.1619 -1.0562 1.6440 0.0084 4.0374 -116.8218 -36.2653 -67.2327 -35.6149 -14.6255 -27.8077 -40.6556 -16.1004 -26.9075 0.9742 -3467.3086 -1264.3812 -710.9747 -53.1275 -195.2381 -39.2786 39.2819 -171.2845 35.9799 -774.8553 -704.2113 -339.3142 7.0015 -51.0590 -21.2444 0 -1842.4110878 5.427E-9 7.433E-5 0.6648881,0.1203629,-0.785251,1.2222971,0.0062508,3.0017082 C01 [X(C8H13Cl3O2)] -1.0432241 -0.7516243 -0.1370958 @ -0.000138480 -0.000249267 0.000065986 0.000019627 0.000000997 0.000020255 0.000034714 -0.000067873 -0.000021461 0.000085272 0.000068857 0.000063142 -0.000021496 0.000095430 -0.000058175 0.000077437 -0.000048734 -0.000021447 -0.000023041 0.000044555 0.000030888 -0.000113965 -0.000055776 -0.000064126 -0.000007346 -0.000003679 0.000034572 -0.000029749 0.000028627 -0.000019926 0.000001983 -0.000021774 -0.000012530 -0.000061005 -0.000164401 -0.000043099 0.000150977 0.000445851 0.000105639 -0.000018664 -0.000017769 -0.000001525 -0.000002552 -0.000007274 -0.000012318 0.000004643 -0.000004485 0.000007338 0.000034409 -0.000018159 0.000027576 0.000025119 -0.000004785 -0.000019971 -0.000003012 -0.000002440 -0.000020961 -0.000004937 0.000019697 0.000001726 0.000002204 -0.000001747 -0.000016795 0.000018276 -0.000004642 -0.000002071 0.000002271 -0.000001439 -0.000027396 -0.000004903 -0.000015777 -0.000008311 -0.000014132 -0.000007405 -0.000003807 -0.000013649 -0.000006586 -0.000003203 234.44339999999988 AuxInfo=1/0/N:11,10,9,7,8,6,12,13,1,2,3,5,4/E:(9,10,11)/CRV:7.3,12.1/rA:26ClClClOO1CCCCCCC3CHHHHHHHHHHHHH/rB:;;;;;s6;s4s6;s7;s6;s9;s4s5;s1s2s3s12;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000244462 EM64L-G09RevD.01 24-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C8H13Cl3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 234.44339999999988 0 1 AuxInfo=1/0/N:11,10,9,7,8,6,12,13,1,2,3,5,4/E:(9,10,11)/CRV:7.3,12.1/rA:26ClClClOO1CCCCCCC3CHHHHHHHHHHHHH/rB:;;;;;s6;s4s6;s7;s6;s9;s4s5;s1s2s3s12;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23815.inp" -scrdir="/scratch/" chk=000244462-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 000244462 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 35 35 35 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 0 0 0 0 0 0 0 0 0 1 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 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| 0.000411 0.000123 0.124246 0.026827 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.729342e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1190.0749992759 180 400 180 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 26 26 26 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 0 0 234.44339999999988 AuxInfo=1/0/N:11,10,9,7,8,6,12,13,1,2,3,5,4/E:(9,10,11)/CRV:7.3,12.1/rA:26ClClClOO1CCCCCCC3CHHHHHHHHHHHHH/rB:;;;;;s6;s4s6;s7;s6;s9;s4s5;s1s2s3s12;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.023376 0.000000 3.020136 3.045103 0.000000 4.015867 3.047585 3.067647 0.000000 2.978122 3.775125 3.766259 2.339261 0.000000 6.101189 4.660514 5.527391 2.494728 3.819631 0.000000 5.777482 4.430955 5.960096 3.088469 3.656854 1.552602 0.000000 5.261668 4.401765 4.452896 1.506166 2.844925 1.540017 2.579556 0.000000 5.979598 5.370358 6.654436 3.872576 3.530153 2.617086 1.546671 3.181563 0.000000 6.640599 4.560513 5.596697 2.973205 4.879567 1.547516 2.562893 2.547038 3.965656 0.000000 6.321014 5.824612 7.546993 5.044683 4.348089 3.976786 2.565979 4.621984 1.544530 5.114035 0.000000 2.795548 2.793715 2.797766 1.369394 1.245212 3.451191 3.529612 2.466574 3.923885 4.165347 4.839232 0.000000 1.840923 1.868733 1.862572 2.386033 2.477563 4.647605 4.638481 3.811849 5.212169 4.978878 5.888814 1.556010 0.000000 7.046253 5.769146 6.450733 3.413806 4.517849 1.113086 2.168873 2.114381 2.782120 2.173074 4.200400 4.340395 5.650167 0.000000 6.667947 5.005369 6.835881 4.026651 4.737814 2.164083 1.109040 3.509495 2.171712 2.688083 2.749619 4.552795 5.522165 2.536538 0.000000 4.905343 3.416840 5.282273 2.755346 3.264041 2.187563 1.109303 2.831923 2.187226 2.848024 2.823162 2.970692 3.814173 3.088843 1.768986 0.000000 5.185651 4.920757 4.824946 2.128633 2.379716 2.213317 2.827631 1.103083 2.848646 3.525237 4.288315 2.516737 4.044957 2.496279 3.855604 3.153383 0.000000 5.917627 5.030914 4.568931 2.065374 3.656928 2.195310 3.538857 1.102593 4.176178 2.769260 5.662084 3.180478 4.370282 2.470660 4.342532 3.843144 1.812808 0.000000 6.958954 6.343299 7.419654 4.501336 4.307429 2.816503 2.179718 3.477525 1.109771 4.198558 2.181767 4.729889 6.120144 2.522420 2.546952 3.098816 3.083845 4.294127 0.000000 5.281516 5.178318 6.063959 3.480333 2.629255 2.909721 2.190089 2.895926 1.106958 4.363775 2.170648 3.275084 4.655177 3.164712 3.093262 2.529551 2.261490 3.900854 1.780964 0.000000 5.973037 3.608473 4.899474 2.670557 4.682442 2.195846 2.837488 2.843908 4.327499 1.104428 5.321436 3.776786 4.278967 3.099310 3.035787 2.675889 3.857195 3.162858 4.802061 4.628968 0.000000 7.177403 5.178936 5.695689 3.299447 5.398118 2.208406 3.533139 2.781215 4.804319 1.106171 6.074319 4.630110 5.425178 2.525271 3.716734 3.862581 3.810936 2.545047 4.898762 5.090041 1.786348 0.000000 7.472516 5.226501 6.604986 4.001105 5.737356 2.194522 2.797884 3.507325 4.199819 1.104865 5.158347 5.099790 5.878413 2.520833 2.461427 3.204247 4.376698 3.772816 4.327556 4.834078 1.789299 1.787867 0.000000 7.192177 6.328618 8.288833 5.692957 5.318805 4.265539 2.834549 5.207841 2.201790 5.195313 1.106557 5.662195 6.650124 4.397098 2.561481 3.199010 5.030237 6.197296 2.547115 3.101651 5.459627 6.190705 5.001582 0.000000 5.571876 5.141210 7.081083 4.905576 4.066871 4.311253 2.828811 4.821345 2.196812 5.311205 1.106155 4.500457 5.314439 4.781250 3.094844 2.634291 4.558116 5.913496 3.107152 2.534187 5.287858 6.324059 5.429420 1.787047 0.000000 6.765492 6.682955 8.201592 5.782523 4.728102 4.807359 3.530615 5.284180 2.201885 6.068535 1.105186 5.442041 6.543822 4.891583 3.775208 3.832751 4.748839 6.294525 2.531120 2.511044 6.331281 6.969006 6.146316 1.787899 1.785141 0.000000 C8H13Cl3O2 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 0 0 234.44339999999988 AuxInfo=1/0/N:11,10,9,7,8,6,12,13,1,2,3,5,4/E:(9,10,11)/CRV:7.3,12.1/rA:26ClClClOO1CCCCCCC3CHHHHHHHHHHHHH/rB:;;;;;s6;s4s6;s7;s6;s9;s4s5;s1s2s3s12;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7271679 0.3251816 0.2832869 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= 6786 NPrTT= 32187 LenC2= 6049 LenP2D= 18904. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 2.97D-03 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 173 173 174 174 174 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1842.06551492854 -1840.30813688878 1.757378039758 -1841.78736970600 -1.479232817213 -1842.35593213518 -0.568562429189 -1842.29990998452 0.056022150665 -1842.40318027654 -0.103270292021 -1842.41027880432 -0.007098527780 -1842.41093580668 -0.000657002361 -1842.41095540285 -0.000019596172 -1842.41096279414 -0.000007391287 -1842.41110644905 -0.000143654906 -1842.41110677072 -0.000000321672 -1842.41110654957 0.000000221145 -1842.41110686113 -0.000000311555 -1842.41110691383 -0.000000052700 -1842.41110691478 -0.000000000956 -1842.41110691487 -0.000000000084 -1842.41110691488 -0.000000000010 -1842.41110691 18 1.836274671491e+03 -6.738109614054e+03 1.869348836372e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=135773233. IVT= 118258 IEndB= 118258 NGot= 939524096 MDV= 806715644 LenX= 806715644 LenY= 806682803 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= 16290 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 939523652 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=135662798. 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 9.17D-15 1.23D-09 XBig12= 1.81D+02 4.80D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 9.17D-15 1.23D-09 XBig12= 1.02D+02 1.62D+00. 78 vectors produced by pass 2 Test12= 9.17D-15 1.23D-09 XBig12= 6.57D-01 1.01D-01. 78 vectors produced by pass 3 Test12= 9.17D-15 1.23D-09 XBig12= 6.55D-04 2.92D-03. 47 vectors produced by pass 4 Test12= 9.17D-15 1.23D-09 XBig12= 1.53D-07 3.66D-05. 5 vectors produced by pass 5 Test12= 9.17D-15 1.23D-09 XBig12= 1.02D-11 2.75D-07. 3 vectors produced by pass 6 Test12= 9.17D-15 1.23D-09 XBig12= 1.50D-15 6.93D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 367 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 120.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 126.254 2.326 129.757 -5.317 -2.244 105.712 184.925 2.941 237.143 -12.865 -17.123 194.193 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1169.600S 2018-01-24T12:47:56.000+01:00 -100.73360 -100.73331 -100.73298 -18.83604 -18.79795 -10.09415 -10.07251 -9.97099 -9.92228 -9.89654 -9.89172 -9.89019 -9.88117 -9.21212 -9.21187 -9.21164 -7.03893 -7.03875 -7.03866 -7.02391 -7.02361 -7.02348 -7.02325 -7.02316 -7.02278 -1.04526 -0.96908 -0.86731 -0.77412 -0.77375 -0.75377 -0.69991 -0.67130 -0.62171 -0.61259 -0.54934 -0.53019 -0.49740 -0.48737 -0.46449 -0.44884 -0.43847 -0.41827 -0.41653 -0.39785 -0.38797 -0.38126 -0.36044 -0.34948 -0.33546 -0.33185 -0.31951 -0.31456 -0.31389 -0.30753 -0.30443 -0.29203 -0.28849 -0.28834 -0.28355 -0.27873 -0.27607 -0.27259 -0.25806 -0.10900 -0.10054 -0.05430 -0.00765 0.02704 0.07512 0.08485 0.10101 0.10477 0.11178 0.12036 0.12953 0.13826 0.14664 0.15499 0.15887 0.16686 0.18001 0.18472 0.18916 0.20006 0.20479 0.21245 0.22351 0.23725 0.24381 0.25218 0.27414 0.27793 0.28500 0.29672 0.30580 0.31035 0.32064 0.33339 0.34248 0.35633 0.36157 0.38034 0.39053 0.41657 0.42267 0.43485 0.44940 0.46550 0.47802 0.48709 0.51895 0.54912 0.55944 0.56343 0.57934 0.58925 0.62051 0.64319 0.65049 0.67043 0.68670 0.70552 0.71688 0.71751 0.74956 0.76783 0.81872 0.82907 0.85733 0.87336 0.88018 0.89662 0.92145 0.96660 0.97885 1.00356 1.01522 1.04017 1.04909 1.07522 1.08456 1.09549 1.10918 1.12554 1.13036 1.15876 1.21120 1.23322 1.24638 1.26873 1.31889 1.44155 1.66169 1.72628 5.84080 5.84271 5.86177 5.86729 5.87875 5.88541 5.88828 5.89047 5.89273 8.54858 8.67090 8.71439 22.32496 22.45143 22.49108 22.54748 22.61181 22.63408 22.65744 22.67198 41.48574 41.50865 217.41944 217.54793 217.59877 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 25 26 Cl Cl Cl O O C C C C C C C C H H H H H H H H H H H H H 0.146493 0.107124 0.118951 -0.227308 -0.194309 -0.030751 -0.362602 -0.343386 -0.377962 -0.708401 -0.693320 0.497378 -0.732686 0.196678 0.192262 0.203064 0.255044 0.229571 0.189209 0.232956 0.236878 0.208764 0.215583 0.205099 0.216746 0.218924 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Cl Cl Cl O O C C C C C C C C 0.146493 0.107124 0.118951 -0.227308 -0.194309 0.165928 0.032724 0.141229 0.044204 -0.047176 -0.052551 0.497378 -0.732686 0.00000 -1.08512229e+00 -6.93618309e-01 -1.15682783e-01 1.26253643e+02 2.32560715e+00 1.29757470e+02 -5.31714938e+00 -2.24384342e+00 1.05711727e+02 -10.8003 -0.0018 0.0008 0.0015 0.7582 8.5710 15.8974 30.9756 41.4839 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 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|A|A|A|A|A|A 14.5404 30.4410 41.4096 58.5870 81.2640 98.7194 149.0321 157.2772 173.7050 211.1865 218.4259 230.9701 237.9375 257.0970 274.6290 282.6840 335.3334 372.9349 384.7138 394.2242 438.5023 572.3236 610.8322 690.6327 742.4548 747.9604 754.6030 799.3853 830.3997 861.6418 893.6709 927.7958 951.1663 963.5629 1001.6745 1047.7467 1087.4675 1106.2913 1146.0554 1161.8657 1172.8375 1222.3651 1246.3640 1270.5768 1295.0192 1322.6281 1326.9416 1355.2944 1358.8672 1388.9788 1392.4953 1457.3962 1469.1902 1474.4112 1475.1588 1478.6816 1483.4158 1488.5629 1644.4180 2950.4844 2965.3061 2973.4652 2974.4256 2981.2657 3011.8697 3034.0978 3037.1236 3071.1348 3074.0144 3075.0688 3087.9730 3107.2648 6.8743 5.1162 3.9672 5.2422 2.2339 4.5062 2.9885 7.6284 2.4412 1.1693 5.5978 1.5604 3.7969 6.4365 7.7222 8.4062 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