Gaussian 09 GINC-KIMIK2075 CBGUSER 000182056 EM64L-G09RevD.01 2-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 331.9458999999999 0 1 AuxInfo=1/0/N:13,18,12,11,14,9,8,19,17,15,16,10,4,3,1,2,7,5,6/E:(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,18.1,19.1/rA:24ClClClClO1O1NC3C3C3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;;s5s6;;s8;s7s8;s8;s9;s9;s10;s1s11;s2s14s15;s3s12;s13;s4s17s18;s11;s12;s13;s14;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9469.inp" -scrdir="/scratch/" chk=000182056.chk nprocshared=4 mem=3GB #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 000182056 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 35 35 35 35 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 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 3 3 3 3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 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 1 2 3 4 5 6 7 8 8 8 9 9 10 11 11 12 12 13 13 14 14 15 17 18 18 15 16 17 19 7 7 10 9 10 11 12 13 14 15 20 17 21 18 22 16 23 16 19 19 24 1.7076 1.7064 1.7121 1.7111 1.2156 1.217 1.49 1.4799 1.4065 1.4072 1.4046 1.4038 1.4039 1.3938 1.0948 1.3956 1.092 1.3974 1.0948 1.3936 1.0968 1.4058 1.4021 1.3973 1.0923 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 6 9 9 10 8 8 12 7 7 8 8 8 15 9 9 17 9 9 18 10 10 16 1 1 11 2 2 14 3 3 12 13 13 19 4 4 17 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 17 17 17 18 18 18 19 19 19 6 10 10 10 11 11 12 13 13 8 14 14 15 20 20 17 21 21 18 22 22 16 23 23 11 16 16 14 15 15 12 19 19 19 24 24 17 18 18 125.7307 116.8186 117.4309 123.2055 118.345 118.4331 118.9199 120.7612 120.3047 121.6977 116.6793 121.6204 120.2464 119.6536 120.0992 119.1721 120.7086 120.1175 120.2274 119.9827 119.7787 119.0411 120.5101 120.4476 119.7622 119.6472 120.5901 119.9071 120.0426 120.0502 119.5913 119.9309 120.4778 119.4673 120.3338 120.1976 119.8622 119.7875 120.3502 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 6 6 10 10 11 11 9 9 11 11 9 9 10 10 8 8 13 13 8 8 12 12 7 7 8 8 8 8 20 20 9 9 21 21 9 9 22 22 10 10 23 23 1 1 11 11 3 3 12 12 13 13 24 24 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 10 10 10 10 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 8 14 8 14 12 13 12 13 7 14 7 14 15 20 15 20 17 21 17 21 18 22 18 22 16 23 16 23 1 16 1 16 3 19 3 19 19 24 19 24 2 15 2 15 2 14 2 14 4 18 4 18 4 17 4 17 -128.0492 51.3817 53.4757 -127.0934 115.0184 -66.3504 -63.4797 115.1515 2.1449 -177.2579 -179.3582 1.2389 178.5098 -1.8207 -0.0612 179.6084 178.6528 -1.8261 0.0152 179.5363 -178.4963 2.7176 0.116 -178.6701 178.9826 -1.4102 -1.586 178.0212 179.5032 -0.7481 -0.1649 179.5838 179.8823 -0.1961 0.3584 -179.72 -0.0657 -179.6506 178.7228 -0.8621 -179.4045 0.7484 0.9881 -178.859 0.3026 -179.8506 -179.4465 0.4004 0.1246 -179.8305 -179.7968 0.2481 179.93 -0.1149 -0.4845 179.4706 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 130 144 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= 9870 NPrTT= 48615 LenC2= 8100 LenP2D= 25474. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 3.64D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 130 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00290 0.01091 0.01557 0.01646 0.01837 0.02001 0.02043 0.02058 0.02066 0.02084 0.02088 0.02096 0.02098 0.02106 0.02111 0.02117 0.02122 0.02124 0.02169 0.02357 0.08720 0.15715 0.15953 0.15993 0.16005 0.16013 0.19666 0.22200 0.22578 0.23316 0.23633 0.24229 0.24594 0.24635 0.24980 0.24999 0.25000 0.25060 0.25280 0.26207 0.29524 0.32556 0.34040 0.34149 0.34276 0.34308 0.34517 0.34553 0.34603 0.34790 0.35049 0.38354 0.41470 0.41706 0.41843 0.44096 0.44426 0.45077 0.45768 0.45846 0.45992 0.46147 0.47647 0.63335 0.80205 0.95798 RFO step: Lambda=-1.48023410D-07. 1 2 3 0.00175637 0.00000200 0.00000000 0.00000152 0.00000031 0.00000031 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 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 3.40300 3.40364 3.41900 3.41337 2.44017 2.43562 2.80563 2.83349 2.69518 2.68508 2.68253 2.68207 2.66920 2.65978 2.06681 2.66189 2.06831 2.66157 2.06203 2.65022 2.06511 2.67129 2.66568 2.66615 2.06649 2.16742 2.04754 2.06803 2.22014 2.03693 2.02356 2.05382 2.15139 2.07447 2.14227 2.00463 2.13562 2.13493 2.07340 2.07469 2.10399 2.10171 2.07719 2.10133 2.09821 2.08362 2.09390 2.08140 2.10781 2.07111 2.11570 2.09638 2.07773 2.12403 2.08140 2.06790 2.11806 2.09721 2.10008 2.10071 2.08237 2.11878 2.07538 2.08902 -2.54877 0.55451 0.61329 -2.56661 2.06132 -1.17134 -0.99994 2.05059 0.03310 -3.06734 3.09488 -0.00556 3.09895 -0.06285 0.02850 -3.13331 3.07560 -0.09242 0.02093 3.13610 -3.05248 0.08128 -0.00297 3.13080 -3.12607 0.00208 -0.02262 3.10553 3.11949 -0.02338 -0.00188 3.13844 3.12290 -0.02248 0.00737 -3.13801 -0.01353 3.13545 3.13583 0.00162 -3.12119 0.02824 0.03404 -3.09971 0.00073 3.13427 -3.13955 -0.00602 0.00496 -3.13971 -3.13274 0.00578 -3.13243 0.01216 0.00185 -3.13674 0.00001 0.00003 0.00004 0.00003 0.00007 -0.00008 0.00007 -0.00004 -0.00003 0.00004 -0.00003 0.00003 -0.00002 -0.00004 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00004 0.00000 0.00001 0.00000 0.00005 -0.00009 0.00004 0.00002 0.00002 -0.00003 0.00007 -0.00008 0.00000 0.00000 -0.00006 0.00006 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00004 0.00003 0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00003 -0.00002 -0.00002 0.00000 0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00008 0.00001 0.00004 0.00001 0.00007 -0.00007 0.00020 -0.00008 -0.00014 0.00009 -0.00006 0.00007 -0.00006 -0.00006 0.00003 0.00001 0.00003 -0.00001 0.00001 -0.00007 0.00001 0.00020 0.00009 0.00001 0.00003 -0.00005 -0.00004 0.00008 0.00010 0.00006 -0.00010 0.00018 -0.00019 0.00000 -0.00019 -0.00001 0.00020 0.00002 0.00001 -0.00002 0.00003 0.00002 -0.00005 -0.00002 0.00007 -0.00004 -0.00009 -0.00003 0.00012 0.00009 -0.00006 -0.00002 0.00011 -0.00011 0.00000 0.00003 -0.00003 -0.00001 0.00004 0.00006 -0.00010 0.00001 0.00003 -0.00004 -0.00057 -0.00064 -0.00071 -0.00079 0.00096 0.00097 0.00017 0.00018 -0.00119 -0.00111 -0.00040 -0.00032 0.00078 0.00076 0.00006 0.00005 -0.00012 0.00000 -0.00012 0.00000 0.00012 0.00027 0.00014 0.00029 0.00033 0.00024 0.00025 0.00016 0.00006 0.00025 0.00007 0.00026 0.00004 -0.00001 -0.00008 -0.00012 -0.00005 -0.00008 -0.00019 -0.00022 -0.00026 0.00007 -0.00016 0.00017 0.00022 -0.00012 0.00002 -0.00032 0.00008 0.00006 0.00013 0.00011 -0.00010 -0.00008 -0.00007 -0.00005 0.00002 0.00007 0.00008 0.00004 0.00006 -0.00010 0.00018 -0.00013 -0.00003 0.00008 -0.00006 0.00001 0.00004 -0.00008 -0.00001 -0.00003 -0.00001 -0.00005 0.00001 -0.00003 -0.00003 -0.00004 -0.00012 0.00001 -0.00001 0.00013 -0.00036 0.00023 0.00021 -0.00009 -0.00010 0.00023 -0.00027 0.00001 0.00015 -0.00027 0.00008 0.00003 -0.00003 0.00000 0.00001 0.00002 -0.00003 -0.00003 0.00002 0.00001 -0.00006 0.00007 -0.00001 0.00004 -0.00006 0.00002 0.00005 -0.00006 0.00002 0.00003 -0.00003 0.00000 0.00000 0.00002 -0.00002 -0.00004 0.00003 0.00002 -0.00053 -0.00130 -0.00066 -0.00143 0.00100 0.00050 0.00055 0.00005 -0.00143 -0.00059 -0.00098 -0.00014 0.00061 0.00044 0.00020 0.00002 -0.00030 -0.00047 0.00019 0.00002 0.00034 0.00030 -0.00016 -0.00020 0.00081 0.00068 0.00004 -0.00008 -0.00002 -0.00015 0.00016 0.00003 -0.00024 -0.00009 -0.00007 0.00007 0.00002 0.00010 0.00006 0.00014 0.00054 0.00002 0.00066 0.00014 -0.00063 -0.00010 -0.00050 0.00004 0.00002 0.00011 -0.00013 -0.00005 0.00017 0.00008 0.00009 0.00000 -0.00006 0.00008 0.00011 0.00004 0.00013 -0.00017 0.00039 -0.00020 -0.00017 0.00017 -0.00012 0.00008 -0.00002 -0.00014 0.00002 -0.00002 0.00002 -0.00006 0.00002 -0.00009 -0.00002 0.00016 -0.00004 0.00003 0.00002 0.00008 -0.00039 0.00032 0.00031 -0.00003 -0.00020 0.00041 -0.00046 0.00001 -0.00004 -0.00028 0.00028 0.00005 -0.00002 -0.00003 0.00003 0.00004 -0.00008 -0.00005 0.00009 -0.00004 -0.00015 0.00004 0.00010 0.00013 -0.00012 0.00000 0.00016 -0.00017 0.00002 0.00006 -0.00006 -0.00001 0.00004 0.00008 -0.00012 -0.00004 0.00006 -0.00002 -0.00110 -0.00194 -0.00137 -0.00222 0.00197 0.00147 0.00072 0.00023 -0.00262 -0.00170 -0.00138 -0.00046 0.00139 0.00120 0.00026 0.00007 -0.00042 -0.00047 0.00008 0.00002 0.00046 0.00057 -0.00001 0.00009 0.00114 0.00092 0.00029 0.00007 0.00003 0.00010 0.00022 0.00029 -0.00020 -0.00010 -0.00015 -0.00005 -0.00003 0.00002 -0.00013 -0.00008 0.00028 0.00009 0.00051 0.00031 -0.00042 -0.00022 -0.00048 -0.00028 0.00010 0.00016 0.00000 0.00006 0.00006 0.00000 0.00002 -0.00005 3.40294 3.40372 3.41911 3.41341 2.44030 2.43545 2.80602 2.83328 2.69501 2.68525 2.68240 2.68215 2.66918 2.65964 2.06684 2.66186 2.06833 2.66151 2.06205 2.65013 2.06510 2.67145 2.66564 2.66618 2.06651 2.16750 2.04715 2.06834 2.22044 2.03691 2.02336 2.05423 2.15094 2.07448 2.14223 2.00436 2.13590 2.13498 2.07337 2.07466 2.10402 2.10176 2.07711 2.10128 2.09830 2.08358 2.09375 2.08144 2.10791 2.07124 2.11557 2.09637 2.07789 2.12386 2.08141 2.06797 2.11801 2.09721 2.10012 2.10079 2.08226 2.11875 2.07544 2.08899 -2.54987 0.55257 0.61192 -2.56882 2.06328 -1.16986 -0.99922 2.05082 0.03048 -3.06905 3.09351 -0.00601 3.10034 -0.06165 0.02876 -3.13323 3.07518 -0.09289 0.02101 3.13612 -3.05202 0.08185 -0.00298 3.13089 -3.12493 0.00300 -0.02233 3.10560 3.11952 -0.02328 -0.00166 3.13872 3.12270 -0.02258 0.00722 -3.13806 -0.01355 3.13547 3.13570 0.00154 -3.12091 0.02833 0.03455 -3.09939 0.00031 3.13405 -3.14003 -0.00630 0.00506 -3.13955 -3.13274 0.00584 -3.13237 0.01216 0.00187 -3.13679 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000088 0.000024 0.007954 0.001756 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.603697e-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 5 6 7 8 8 8 9 9 10 11 11 12 12 13 13 14 14 15 17 18 18 15 16 17 19 7 7 10 9 10 11 12 13 14 15 20 17 21 18 22 16 23 16 19 19 24 1.8008 1.8011 1.8093 1.8063 1.2913 1.2889 1.4847 1.4994 1.4262 1.4209 1.4195 1.4193 1.4125 1.4075 1.0937 1.4086 1.0945 1.4084 1.0912 1.4024 1.0928 1.4136 1.4106 1.4109 1.0935 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 5 5 6 9 9 10 8 8 12 7 7 8 8 8 15 9 9 17 9 9 18 10 10 16 1 1 11 2 2 14 3 3 12 13 13 19 4 4 17 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 17 17 17 18 18 18 19 19 19 6 10 10 10 11 11 12 13 13 8 14 14 15 20 20 17 21 21 18 22 22 16 23 23 11 16 16 14 15 15 12 19 19 19 24 24 17 18 18 124.1839 117.3156 118.4892 127.2045 116.7077 115.9415 117.675 123.2658 118.8583 122.743 114.857 122.362 122.3224 118.7969 118.8709 120.5495 120.4193 119.0142 120.3974 120.2186 119.3825 119.9715 119.2553 120.7686 118.666 121.2205 120.1135 119.0453 121.6978 119.2553 118.4822 121.356 120.1615 120.3257 120.3617 119.3113 121.3974 118.9106 119.6918 -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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-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 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 5 5 6 6 10 10 11 11 9 9 11 11 9 9 10 10 8 8 13 13 8 8 12 12 7 7 8 8 8 8 20 20 9 9 21 21 9 9 22 22 10 10 23 23 1 1 11 11 3 3 12 12 13 13 24 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 10 10 10 10 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 8 14 8 14 12 13 12 13 7 14 7 14 15 20 15 20 17 21 17 21 18 22 18 22 16 23 16 23 1 16 1 16 3 19 3 19 19 24 19 24 2 15 2 15 2 14 2 14 4 18 4 18 4 17 4 -146.0339 31.7712 35.1392 -147.0557 118.1047 -67.1126 -57.2924 117.4904 1.8963 -175.7459 177.3238 -0.3184 177.5567 -3.6012 1.6328 -179.5252 176.219 -5.2951 1.1993 179.6852 -174.8944 4.6572 -0.1701 179.3816 -179.1107 0.1194 -1.2963 177.9338 178.7336 -1.3396 -0.1077 179.8191 178.9292 -1.2878 0.4223 -179.7948 -0.775 179.648 179.6696 0.0927 -178.8313 1.6181 1.9505 -177.6002 0.0419 179.5802 -179.883 -0.3447 0.284 -179.8921 -179.4925 0.3313 -179.4751 0.6966 0.1063 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 331.9458999999999 AuxInfo=1/0/N:13,18,12,11,14,9,8,19,17,15,16,10,4,3,1,2,7,5,6/E:(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,18.1,19.1/rA:24ClClClClO1O1NC3C3C3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;;s5s6;;s8;s7s8;s8;s9;s9;s10;s1s11;s2s14s15;s3s12;s13;s4s17s18;s11;s12;s13;s14;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.104788 0.000000 7.799083 9.266024 0.000000 9.236930 10.501191 3.108416 0.000000 6.599141 5.377568 6.841751 7.366795 0.000000 6.637280 6.033694 6.399881 6.120893 2.164869 0.000000 5.975358 5.146313 6.367712 6.666006 1.215564 1.217044 0.000000 3.997870 4.524471 5.171635 5.982160 3.452985 2.973618 2.529907 0.000000 5.160983 6.003125 3.991498 4.502591 3.943280 3.016422 3.000349 1.479941 0.000000 4.486660 3.985771 6.185681 6.873920 2.309102 2.317766 1.489989 1.406462 2.539326 0.000000 2.687279 3.997947 5.614418 6.743198 4.629440 4.306711 3.801525 1.407176 2.479487 2.417218 0.000000 5.603152 6.758801 2.690500 3.998966 4.675573 4.141615 3.988270 2.484660 1.404582 3.563925 3.111115 0.000000 6.143432 6.861980 4.505288 3.988967 4.347166 2.740963 3.278464 2.507184 1.403785 3.242079 3.531693 2.435842 0.000000 3.991261 2.687971 7.365756 8.249629 2.859049 3.400432 2.463652 2.453505 3.826256 1.403938 2.812969 4.757259 4.569461 0.000000 1.707575 2.700014 6.885513 8.126363 4.924417 4.959627 4.268083 2.428750 3.766796 2.779125 1.393822 4.414974 4.757059 2.424947 0.000000 2.695729 1.706410 7.667655 8.796578 4.201226 4.599134 3.749651 2.818096 4.297048 2.410928 2.431729 5.097946 5.184370 1.393569 1.405802 0.000000 6.870480 8.140831 1.712108 2.698754 5.603925 4.843880 4.942335 3.763245 2.414843 4.786107 4.411509 1.395587 2.793194 6.062045 5.758348 6.467537 0.000000 7.321328 8.231923 4.001220 2.693696 5.342725 3.733044 4.401339 3.787955 2.428660 4.561370 4.724149 2.816030 1.397383 5.923707 6.030123 6.542122 2.428653 0.000000 7.632983 8.791419 2.700544 1.711137 5.895901 4.677995 5.116258 4.271114 2.791465 5.192340 5.075355 2.428722 2.413738 6.555407 6.447227 7.086297 1.402147 1.397292 0.000000 2.841358 4.861405 5.195472 6.406520 5.558718 5.059248 4.693207 2.168673 2.674855 3.412444 1.094798 2.990964 3.678733 3.907748 2.161446 3.423504 4.130030 4.657741 4.837698 0.000000 5.209094 6.438922 2.841608 4.859689 4.850774 4.761747 4.340105 2.701790 2.175322 3.721766 3.015375 1.092046 3.429044 4.701788 4.156737 4.878002 2.160946 3.908051 3.418047 2.884392 0.000000 6.194085 6.617328 5.599903 4.854692 4.252971 2.327847 3.087057 2.727578 2.169167 3.137475 3.744144 3.426781 1.094807 4.341075 4.773048 5.024593 3.887837 2.161228 3.406357 4.059042 4.333248 0.000000 4.862197 2.850645 8.200371 9.004241 2.689099 3.624088 2.658152 3.445202 4.712855 2.176581 3.909593 5.646971 5.334416 1.096793 3.422810 2.166583 6.905169 6.659912 7.342786 5.004347 5.599764 5.006548 0.000000 8.158090 8.980753 4.864061 2.848638 5.948862 4.117423 4.998127 4.670070 3.420549 5.313489 5.614915 3.908349 2.165104 6.649547 6.871967 7.323298 3.419080 1.092339 2.163573 5.563485 5.000352 2.492845 7.312852 0.000000 0.4760230 0.1276708 0.1106416 -18.81911 -14.24240 -10.00327 -10.00293 -9.99404 -9.98426 -9.98372 -9.96991 -9.96350 -9.95632 -9.94844 -9.94087 -9.93598 -9.93177 -9.22228 -9.22154 -9.20664 -9.20578 -7.04783 -7.04717 -7.03424 -7.03337 -7.03310 -7.03239 -7.03217 -7.03128 -7.01852 -7.01772 -7.01761 -7.01672 -1.19618 -1.02679 -0.89251 -0.87307 -0.83627 -0.83534 -0.81831 -0.79473 -0.75116 -0.73199 -0.70062 -0.68269 -0.64909 -0.61347 -0.58728 -0.57819 -0.54355 -0.52632 -0.51962 -0.49144 -0.48586 -0.47331 -0.46605 -0.46161 -0.44782 -0.43706 -0.42421 -0.41692 -0.41158 -0.40505 -0.39621 -0.38634 -0.35731 -0.35542 -0.34215 -0.33630 -0.32476 -0.31908 -0.31423 -0.29997 -0.29629 -0.29305 -0.27833 -0.27766 -0.27363 -0.26152 -0.24977 -0.24547 -0.22862 -0.13283 -0.09038 -0.08213 -0.06500 -0.05726 -0.03096 -0.01640 0.03131 0.04533 0.05397 0.06424 0.07157 0.09749 0.10493 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22.67654 22.76299 22.77483 31.30271 41.46428 41.56243 217.64940 217.68905 217.87250 217.88283 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 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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 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 0.74382 1.22403 0.97464 1.00937 1.09385 0.91780 1.79923 1.78791 1.80163 0.22685 0.22790 0.22737 0.88744 0.74223 0.90965 0.82172 0.60068 0.93305 0.74382 1.22403 0.97462 1.00944 1.09364 0.91755 1.78253 1.80420 1.80205 0.22829 0.22649 0.22734 0.67423 0.95016 0.91502 0.49151 0.92244 0.93997 0.74382 1.22403 0.97453 1.00953 1.09163 0.91829 1.79838 1.80046 1.79005 0.22702 0.22751 0.22785 0.87540 0.89450 0.76789 0.81761 0.91073 0.65821 0.74382 1.22404 0.97451 1.00961 1.09151 0.91703 1.78279 1.80224 1.80386 0.22829 0.22737 0.22670 0.67709 0.91702 0.94387 0.50262 0.94619 0.92937 1.13262 0.85889 0.98537 0.90666 1.14514 1.11684 1.08202 0.36543 0.27240 0.28309 1.13261 0.85889 0.98445 0.91172 1.01545 1.34937 0.98248 0.27102 0.42058 0.22605 1.15948 0.83056 0.89667 0.58186 0.99329 1.01826 0.97409 0.22781 0.18147 0.12751 1.17430 0.81376 0.75400 0.43836 0.92824 0.90808 0.78659 -0.13037 -0.16016 0.24002 1.17428 0.81388 0.74987 0.42853 0.89705 0.82097 0.91590 -0.14079 0.21523 -0.21405 1.17433 0.81377 0.76041 0.40201 0.91165 0.82099 0.85778 -0.09940 -0.04989 0.19784 1.17434 0.81392 0.75079 0.54301 0.90696 0.94375 0.78166 0.02644 0.17519 0.21707 1.17434 0.81393 0.74969 0.53699 0.90638 0.79546 0.93194 0.03629 0.22022 0.20740 1.17438 0.81396 0.75622 0.53993 0.92655 0.77172 0.92260 0.08077 0.20138 0.16962 1.17432 0.81398 0.75067 0.54664 0.91414 0.94418 0.77633 0.07383 0.11962 0.20636 1.17433 0.81386 0.74702 0.63565 0.93347 0.83788 0.84093 0.02600 -0.09035 0.23781 1.17430 0.81391 0.74411 0.63920 0.81586 0.94974 0.85502 -0.06322 -0.03555 0.24033 1.17431 0.81390 0.74528 0.62615 0.92430 0.85053 0.84121 0.00315 0.21526 -0.08523 1.17435 0.81405 0.75322 0.51275 0.92827 0.78638 0.91533 0.01990 0.20410 0.09484 1.17433 0.81390 0.74707 0.63582 0.80874 0.86000 0.94350 -0.04963 0.22196 0.00051 0.50830 0.20387 0.51144 0.21145 0.51062 0.20936 0.50369 0.20680 0.51147 0.22437 1.5899 2.0261 -0.8977 2.7274 -141.0357 -143.9167 -133.0692 -1.3870 2.2077 1.0545 -1.6952 -4.5762 6.2714 -1.3870 2.2077 1.0545 38.6931 -76.9380 -51.0227 9.6240 -64.9765 -33.0225 -6.2136 -36.2512 -13.9313 4.2276 -8721.7416 -1981.7740 -817.0555 -22.7756 67.8614 14.2564 -227.4428 46.6817 -229.7431 -1741.4239 -1561.8300 -472.4293 -67.3627 -8.6310 3.2480 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 331.9458999999999 AuxInfo=1/0/N:13,18,12,11,14,9,8,19,17,15,16,10,4,3,1,2,7,5,6/E:(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,18.1,19.1/rA:24ClClClClO1O1NC3C3C3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;;s5s6;;s8;s7s8;s8;s9;s9;s10;s1s11;s2s14s15;s3s12;s13;s4s17s18;s11;s12;s13;s14;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.293387 0.000000 7.638874 9.367492 0.000000 9.275154 10.788614 3.293098 0.000000 6.711106 5.265383 7.514555 8.119689 0.000000 6.847022 6.295227 6.477593 6.311651 2.280084 0.000000 6.080656 5.197122 6.688505 7.101634 1.291281 1.288875 0.000000 4.113295 4.677533 5.258947 6.140866 3.626706 2.956627 2.555182 0.000000 5.234414 6.171946 4.107144 4.645009 4.299178 2.976944 3.136618 1.499416 0.000000 4.599378 4.089571 6.359862 7.151840 2.373011 2.385576 1.484676 1.426226 2.620785 0.000000 2.766877 4.118688 5.574030 6.828223 4.733521 4.340619 3.808778 1.420882 2.486405 2.413716 0.000000 5.552104 6.875199 2.772779 4.120136 5.153410 4.101130 4.169619 2.498094 1.419531 3.652857 3.048289 0.000000 6.277040 7.109576 4.629662 4.098038 4.751967 2.820363 3.508902 2.568512 1.419288 3.392888 3.593902 2.444226 0.000000 4.102730 2.768325 7.484559 8.510655 2.755507 3.551888 2.441802 2.487134 3.902954 1.412481 2.805137 4.819250 4.729199 0.000000 1.800790 2.813873 6.830571 8.234258 4.948835 5.077290 4.279878 2.477612 3.807830 2.799124 1.407497 4.377234 4.865299 2.429552 0.000000 2.807128 1.801130 7.700742 8.993069 4.132155 4.763164 3.749106 2.876657 4.370941 2.437447 2.444526 5.122020 5.336245 1.402438 1.413585 0.000000 6.790762 8.275801 1.809257 2.811993 6.193349 4.865410 5.209506 3.803840 2.456000 4.922575 4.364076 1.408609 2.820792 6.166900 5.728365 6.514771 0.000000 7.384776 8.468767 4.121233 2.777986 5.875000 3.860878 4.707149 3.848404 2.453780 4.736043 4.753693 2.817228 1.408441 6.098484 6.102720 6.681850 2.439674 0.000000 7.616269 8.988230 2.814128 1.806276 6.512190 4.771329 5.439043 4.334913 2.839015 5.369153 5.072643 2.443506 2.445588 6.713973 6.473032 7.190810 1.410618 1.410866 0.000000 2.867760 4.973396 5.073419 6.409615 5.704225 5.068284 4.712252 2.170780 2.650121 3.411042 1.093711 2.867462 3.695285 3.898686 2.159586 3.427804 4.006389 4.623398 4.759213 0.000000 5.106667 6.503280 2.872927 4.974760 5.278200 4.682931 4.463047 2.699575 2.187770 3.770530 2.918753 1.094503 3.442550 4.716669 4.071319 4.852713 2.162793 3.911600 3.428036 2.736570 0.000000 6.420935 6.933168 5.720835 4.941632 4.565384 2.485944 3.304393 2.809586 2.182652 3.309229 3.861133 3.438132 1.091179 4.549982 4.953187 5.243043 3.911904 2.163900 3.429026 4.132650 4.353816 0.000000 4.980805 2.906593 8.341832 9.294803 2.430981 3.782842 2.600608 3.464086 4.783141 2.167496 3.897271 5.716843 5.494622 1.092811 3.428044 2.174658 7.027859 6.852533 7.523529 4.990820 5.621625 5.212824 0.000000 8.249217 9.252304 4.981227 2.888461 6.481575 4.305115 5.328202 4.739505 3.446437 5.506281 5.663430 3.910717 2.176360 6.855280 6.970969 7.494088 3.426878 1.093542 2.167253 5.546743 5.005045 2.496565 7.543699 0.000000 0.4346864 0.1240684 0.1055204 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= 214 215 215 215 215 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 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 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= 9870 NPrTT= 48615 LenC2= 8031 LenP2D= 25136. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 3.99D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 211 211 211 211 213 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -2503.97901097704 -2503.93668606897 0.042324908068 -2504.29211362884 -0.355427559865 -2503.78125148557 0.510862143270 -2504.34458512697 -0.563333641401 -2504.39521331574 -0.050628188774 -2504.40088219006 -0.005668874316 -2504.40271460482 -0.001832414758 -2504.40277043918 -0.000055834362 -2504.40277625195 -0.000005812769 -2504.40282354733 -0.000047295385 -2504.40282174675 0.000001800578 -2504.40282386870 -0.000002121941 -2504.40282412674 -0.000000258040 -2504.40282416917 -0.000000042433 -2504.40282417027 -0.000000001100 -2504.40282417041 -0.000000000145 -2504.40282417041 0.000000000004 -2504.40282417044 -0.000000000031 -2504.40282417 19 2.497770503569e+03 -9.572448741418e+03 2.744848730866e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777312. IVT= 182854 IEndB= 182854 NGot= 402653184 MDV= 37200425 LenX= 37200425 LenY= 37146160 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.25513434e-01 7.97110680e-01 -3.53188538e-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 17 17 17 17 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 0.020686288 0.044311449 0.006567043 0.049460038 -0.004094059 0.004072836 -0.022547835 0.014935001 0.041096828 -0.048662516 0.001760555 -0.006228671 0.023590714 -0.073550045 0.064898682 -0.058195402 -0.008502089 -0.077452008 0.034684425 0.069531634 0.013133963 -0.008318581 0.001039124 -0.003172417 0.005934282 -0.001530205 0.001099298 0.009246267 0.003609266 -0.000456732 -0.004662963 -0.000284561 0.001873823 0.004157689 0.002159238 0.000436108 0.001403412 -0.003768049 -0.012199521 -0.003088347 -0.011470145 -0.000635635 -0.014325865 -0.023605020 -0.003498279 -0.030681403 -0.002214805 -0.003427472 0.016577057 -0.008113088 -0.021429116 0.000946302 -0.001651694 -0.007274326 0.027713867 -0.002525624 -0.000553750 0.000466651 -0.001010413 -0.000010778 0.000206420 0.000168102 0.001438150 -0.002058895 0.002908663 0.001610624 -0.001288492 0.001644734 0.000417390 -0.001243113 0.000252033 -0.000306042 0.077452008 0.023437559 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2504.43693456160 -2504.43698619604 -0.000051634443 -2504.43698214789 0.000004048155 -2504.43698676021 -0.000004612327 -2504.43698682570 -0.000000065491 -2504.43698690768 -0.000000081975 -2504.43698690878 -0.000000001099 -2504.43698690887 -0.000000000087 -2504.43698690894 -0.000000000073 -2504.43698691 9 2.496243397458e+03 -9.479680598468e+03 2.699393635958e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777312. IVT= 182854 IEndB= 182854 NGot= 402653184 MDV= 37200425 LenX= 37200425 LenY= 37146160 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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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 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 0.74385 1.22399 0.97502 1.00962 1.09680 0.92178 1.80017 1.78531 1.80161 0.22710 0.22853 0.22762 0.89535 0.70332 0.90642 0.86969 0.60827 0.94318 0.74385 1.22399 0.97500 1.00967 1.09655 0.92066 1.78088 1.80399 1.80223 0.22892 0.22679 0.22757 0.64636 0.94405 0.91437 0.52873 0.94156 0.95414 0.74384 1.22400 0.97488 1.00983 1.09382 0.92275 1.79912 1.79991 1.78822 0.22733 0.22783 0.22843 0.88009 0.88404 0.73888 0.86676 0.91650 0.67600 0.74384 1.22400 0.97487 1.00988 1.09414 0.92053 1.78136 1.80227 1.80361 0.22891 0.22761 0.22701 0.65211 0.91450 0.93716 0.54365 0.95800 0.94767 1.13278 0.85880 0.99333 0.93183 1.13506 1.08509 1.06073 0.35764 0.29340 0.33686 1.13277 0.85880 0.99269 0.93570 0.93742 1.36782 0.97911 0.23565 0.44406 0.29256 1.15966 0.83049 0.89219 0.65812 0.96109 0.99164 0.95782 0.16949 0.15951 0.21205 1.17436 0.81380 0.75368 0.46305 0.91764 0.89865 0.77717 -0.13347 -0.14330 0.23451 1.17433 0.81392 0.75090 0.44077 0.88237 0.81753 0.90664 -0.14140 0.20306 -0.19496 1.17437 0.81383 0.76011 0.42659 0.91512 0.80296 0.85417 -0.12368 -0.06167 0.20350 1.17437 0.81392 0.75222 0.55687 0.90252 0.93986 0.77722 0.01323 0.15817 0.21744 1.17437 0.81395 0.75087 0.55164 0.89976 0.79310 0.92655 0.02385 0.22013 0.20153 1.17441 0.81399 0.75836 0.54189 0.91432 0.77101 0.91918 0.07755 0.20287 0.17485 1.17435 0.81397 0.75379 0.56069 0.91218 0.94873 0.76314 0.09663 0.10819 0.19964 1.17446 0.81389 0.74289 0.69192 0.92029 0.80331 0.82151 0.00993 -0.08369 0.23256 1.17442 0.81394 0.73860 0.69677 0.78148 0.93651 0.83919 -0.05685 -0.06391 0.23731 1.17444 0.81393 0.74042 0.67977 0.90801 0.83303 0.80915 -0.01550 0.20937 -0.08002 1.17438 0.81407 0.75450 0.52276 0.92066 0.78575 0.91118 0.02715 0.19879 0.09374 1.17446 0.81393 0.74294 0.68564 0.77180 0.84559 0.92805 -0.03687 0.21302 -0.02463 0.50797 0.20194 0.50971 0.21283 0.51221 0.21311 0.50136 0.19201 0.50979 0.22473 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 Cl Cl Cl Cl O O N C C C C C C C C C C C C H H H H H 0.032351 0.030686 -0.002254 0.008876 -0.185504 -0.176568 0.007949 0.243917 0.346823 0.234719 -0.305837 -0.355731 -0.348426 -0.331317 -0.127075 -0.097465 -0.072594 -0.202980 -0.113932 0.290098 0.277467 0.274687 0.306632 0.265477 0.00000 5.86148217e-01 8.88174337e-01 -4.53290566e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.4898 2.2575 -1.1521 2.9400 -144.6907 -147.9267 -132.3037 0.3650 3.1368 0.1340 -3.0503 -6.2864 9.3367 0.3650 3.1368 0.1340 40.6937 -80.2565 -61.9104 3.5229 -70.7010 -39.9220 -7.1576 -44.8183 -13.1961 4.3063 -9056.9214 -2250.2779 -844.2674 100.6626 36.7325 164.3353 -284.6275 3.3375 -269.9743 -1855.0280 -1616.4389 -507.0297 -84.3064 -21.5602 39.0540 0 -2504.4369869 9.124E-9 4.66E-5 -2.2678199,-4.67377,6.9415898,0.2713537,2.3321695,0.0996601 C01 [X(C12H5Cl4N1O2)] 0.5861482 0.8881743 -0.4532906 @ 0.000011924 0.000007100 0.000006350 0.000035411 0.000011326 -0.000003424 -0.000021204 0.000012471 0.000027074 -0.000026033 0.000002969 -0.000002358 0.000067491 -0.000014685 0.000052620 0.000061022 0.000008902 0.000046526 -0.000172792 -0.000056355 -0.000097392 -0.000092308 -0.000088678 -0.000007454 0.000029542 0.000037277 0.000098938 0.000083520 0.000179211 -0.000001596 0.000069504 0.000019811 0.000014756 -0.000004235 -0.000008628 -0.000054831 0.000012152 -0.000013173 -0.000042202 -0.000010209 -0.000075196 -0.000017263 -0.000069606 0.000030772 -0.000012591 -0.000029495 -0.000051068 0.000010317 0.000020658 -0.000008171 -0.000030953 0.000027389 -0.000005094 -0.000002933 0.000019378 0.000002880 0.000001936 -0.000002031 0.000001914 0.000004516 -0.000003803 0.000001837 0.000002623 -0.000003813 -0.000002716 0.000000033 0.000005277 0.000007440 0.000006238 -0.000007740 -0.000000146 0.000001072 331.9458999999999 AuxInfo=1/0/N:13,18,12,11,14,9,8,19,17,15,16,10,4,3,1,2,7,5,6/E:(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,18.1,19.1/rA:24ClClClClO1O1NC3C3C3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;;s5s6;;s8;s7s8;s8;s9;s9;s10;s1s11;s2s14s15;s3s12;s13;s4s17s18;s11;s12;s13;s14;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000182056 EM64L-G09RevD.01 2-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C12H5Cl4NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 331.9458999999999 0 1 AuxInfo=1/0/N:13,18,12,11,14,9,8,19,17,15,16,10,4,3,1,2,7,5,6/E:(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,18.1,19.1/rA:24ClClClClO1O1NC3C3C3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;;s5s6;;s8;s7s8;s8;s9;s9;s10;s1s11;s2s14s15;s3s12;s13;s4s17s18;s11;s12;s13;s14;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10104.inp" -scrdir="/scratch/" chk=000182056-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 000182056 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 35 35 35 35 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 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 3 3 3 3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 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| 0.000206 0.000060 0.016618 0.005524 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.400301e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1779.6066296642 232 524 232 84 84 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 0 331.9458999999999 AuxInfo=1/0/N:13,18,12,11,14,9,8,19,17,15,16,10,4,3,1,2,7,5,6/E:(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,18.1,19.1/rA:24ClClClClO1O1NC3C3C3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;;s5s6;;s8;s7s8;s8;s9;s9;s10;s1s11;s2s14s15;s3s12;s13;s4s17s18;s11;s12;s13;s14;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.293387 0.000000 7.638874 9.367492 0.000000 9.275153 10.788614 3.293098 0.000000 6.711105 5.265383 7.514555 8.119688 0.000000 6.847021 6.295226 6.477593 6.311651 2.280084 0.000000 6.080656 5.197122 6.688505 7.101634 1.291281 1.288875 0.000000 4.113295 4.677533 5.258947 6.140865 3.626706 2.956626 2.555182 0.000000 5.234413 6.171946 4.107145 4.645009 4.299178 2.976943 3.136618 1.499416 0.000000 4.599377 4.089572 6.359861 7.151839 2.373011 2.385576 1.484676 1.426226 2.620784 0.000000 2.766877 4.118688 5.574031 6.828223 4.733520 4.340618 3.808778 1.420883 2.486405 2.413716 0.000000 5.552104 6.875199 2.772780 4.120136 5.153410 4.101130 4.169619 2.498094 1.419531 3.652857 3.048289 0.000000 6.277039 7.109576 4.629663 4.098038 4.751967 2.820363 3.508902 2.568512 1.419288 3.392887 3.593902 2.444227 0.000000 4.102729 2.768325 7.484559 8.510655 2.755507 3.551888 2.441802 2.487134 3.902954 1.412482 2.805136 4.819250 4.729198 0.000000 1.800790 2.813873 6.830571 8.234257 4.948835 5.077289 4.279877 2.477612 3.807829 2.799123 1.407497 4.377234 4.865299 2.429552 0.000000 2.807128 1.801129 7.700743 8.993069 4.132155 4.763164 3.749106 2.876657 4.370941 2.437447 2.444526 5.122020 5.336245 1.402438 1.413585 0.000000 6.790762 8.275801 1.809257 2.811992 6.193348 4.865410 5.209507 3.803840 2.456000 4.922575 4.364076 1.408609 2.820793 6.166900 5.728365 6.514771 0.000000 7.384776 8.468767 4.121233 2.777985 5.875000 3.860878 4.707149 3.848404 2.453780 4.736043 4.753694 2.817228 1.408441 6.098484 6.102720 6.681850 2.439674 0.000000 7.616268 8.988229 2.814128 1.806276 6.512190 4.771328 5.439042 4.334913 2.839015 5.369152 5.072643 2.443506 2.445588 6.713972 6.473031 7.190810 1.410618 1.410866 0.000000 2.867759 4.973396 5.073420 6.409615 5.704225 5.068284 4.712252 2.170781 2.650121 3.411042 1.093712 2.867462 3.695286 3.898686 2.159585 3.427804 4.006389 4.623399 4.759214 0.000000 5.106667 6.503279 2.872928 4.974760 5.278199 4.682931 4.463047 2.699575 2.187770 3.770529 2.918753 1.094503 3.442551 4.716669 4.071319 4.852713 2.162793 3.911601 3.428037 2.736571 0.000000 6.420934 6.933168 5.720835 4.941632 4.565384 2.485944 3.304393 2.809586 2.182652 3.309229 3.861133 3.438132 1.091179 4.549982 4.953186 5.243043 3.911904 2.163900 3.429026 4.132650 4.353817 0.000000 4.980804 2.906593 8.341832 9.294802 2.430981 3.782841 2.600607 3.464085 4.783141 2.167496 3.897271 5.716843 5.494622 1.092811 3.428044 2.174658 7.027859 6.852533 7.523528 4.990820 5.621625 5.212824 0.000000 8.249216 9.252304 4.981227 2.888461 6.481574 4.305114 5.328202 4.739504 3.446437 5.506280 5.663430 3.910717 2.176359 6.855279 6.970969 7.494088 3.426879 1.093542 2.167253 5.546744 5.005045 2.496565 7.543698 0.000000 C12H5Cl4NO2 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 0 331.9458999999999 AuxInfo=1/0/N:13,18,12,11,14,9,8,19,17,15,16,10,4,3,1,2,7,5,6/E:(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,18.1,19.1/rA:24ClClClClO1O1NC3C3C3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;;s5s6;;s8;s7s8;s8;s9;s9;s10;s1s11;s2s14s15;s3s12;s13;s4s17s18;s11;s12;s13;s14;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.4346864 0.1240684 0.1055204 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= 9870 NPrTT= 48615 LenC2= 8031 LenP2D= 25136. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 3.99D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 211 211 211 211 213 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -2504.02491659378 -2503.91794930027 0.106967293512 -2504.29294744637 -0.374998146104 -2503.37050294892 0.922444497450 -2504.30585230744 -0.935349358512 -2504.41716393434 -0.111311626904 -2504.43450292323 -0.017338988894 -2504.43644814265 -0.001945219412 -2504.43679397663 -0.000345833980 -2504.43681991063 -0.000025934008 -2504.43698749271 -0.000167582081 -2504.43697649519 0.000010997528 -2504.43698796429 -0.000011469099 -2504.43698803825 -0.000000073960 -2504.43698835668 -0.000000318433 -2504.43698837597 -0.000000019287 -2504.43698837654 -0.000000000578 -2504.43698837658 -0.000000000032 -2504.43698837662 -0.000000000045 -2504.43698838 19 2.496243281394e+03 -9.479680577050e+03 2.699393677615e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=371777684. IVT= 183226 IEndB= 183226 NGot= 402653184 MDV= 37200053 LenX= 37200053 LenY= 37145788 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= 27028 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= 402652708 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=371602034. 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= 27028 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= 1.66D-14 1.33D-09 XBig12= 7.30D+02 9.72D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 1.66D-14 1.33D-09 XBig12= 5.46D+02 9.85D+00. 72 vectors produced by pass 2 Test12= 1.66D-14 1.33D-09 XBig12= 1.54D+00 1.54D-01. 72 vectors produced by pass 3 Test12= 1.66D-14 1.33D-09 XBig12= 4.30D-03 6.27D-03. 72 vectors produced by pass 4 Test12= 1.66D-14 1.33D-09 XBig12= 1.81D-06 1.05D-04. 26 vectors produced by pass 5 Test12= 1.66D-14 1.33D-09 XBig12= 2.58D-10 1.36D-06. 3 vectors produced by pass 6 Test12= 1.66D-14 1.33D-09 XBig12= 8.12D-14 3.50D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 389 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 198.53 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 302.184 5.113 182.569 -11.883 -5.908 110.835 553.675 8.498 383.781 -60.139 -13.682 235.569 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1655.300S Mon Oct 2 15:33:45 2017 -100.74448 -100.74184 -100.72601 -100.72580 -18.82277 -18.82149 -14.23297 -10.02008 -10.01796 -10.00989 -9.99837 -9.99806 -9.98709 -9.97273 -9.96793 -9.96346 -9.95143 -9.94659 -9.94397 -9.22333 -9.22068 -9.20491 -9.20470 -7.04955 -7.04701 -7.03540 -7.03445 -7.03259 -7.03184 -7.03109 -7.03085 -7.01684 -7.01672 -7.01622 -7.01596 -1.13234 -0.97668 -0.87702 -0.85325 -0.82687 -0.81671 -0.79725 -0.79043 -0.75479 -0.73683 -0.70467 -0.69070 -0.65815 -0.61541 -0.58866 -0.58558 -0.54821 -0.51925 -0.50647 -0.48838 -0.48219 -0.47014 -0.46366 -0.45275 -0.44864 -0.43897 -0.42369 -0.41447 -0.40797 -0.40119 -0.38959 -0.38543 -0.36076 -0.35689 -0.33641 -0.33357 -0.31726 -0.31632 -0.31252 -0.29821 -0.29601 -0.28895 -0.28035 -0.27928 -0.27480 -0.26650 -0.25543 -0.25359 -0.23660 -0.15731 -0.10219 -0.08838 -0.07540 -0.07204 -0.06809 -0.05854 -0.01594 0.00020 0.03713 0.04118 0.05790 0.08530 0.10129 0.11202 0.12411 0.12741 0.13917 0.14834 0.14954 0.17004 0.17900 0.18586 0.19112 0.20682 0.22420 0.22816 0.24570 0.25023 0.26817 0.28465 0.28774 0.29831 0.30044 0.31054 0.31379 0.32157 0.32589 0.33064 0.33210 0.33687 0.34703 0.34842 0.35417 0.36653 0.37382 0.37591 0.38522 0.38952 0.39825 0.40948 0.42223 0.43638 0.44186 0.45155 0.46650 0.48599 0.49391 0.49931 0.50631 0.51100 0.53594 0.53778 0.55813 0.56629 0.57578 0.58376 0.59816 0.61268 0.62256 0.63415 0.63967 0.64397 0.65274 0.66230 0.68432 0.68784 0.69177 0.70051 0.70344 0.70843 0.72541 0.74608 0.75464 0.80985 0.81593 0.82921 0.83587 0.85871 0.88595 0.89558 0.90047 0.91913 0.93005 0.93303 0.96213 0.97898 0.99310 1.02269 1.03633 1.07798 1.11847 1.13990 1.15472 1.18271 1.19373 1.24189 1.27870 1.34937 1.36922 1.42303 1.54546 1.70672 5.82064 5.82341 5.83663 5.84010 5.85701 5.86204 5.87318 5.87875 5.88521 5.90165 5.92255 5.93730 8.70926 8.73895 8.87747 8.88986 22.18813 22.35585 22.47087 22.52869 22.53442 22.56903 22.61313 22.62644 22.65060 22.65532 22.73336 22.74750 31.31365 41.43281 41.52308 217.60360 217.63726 217.79170 217.80341 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 Cl Cl Cl Cl O O N C C C C C C C C C C C C H H H H H 0.032366 0.030673 -0.002256 0.008866 -0.185520 -0.176578 0.007915 0.244028 0.346772 0.234854 -0.305793 -0.355714 -0.348479 -0.331327 -0.127132 -0.097551 -0.072597 -0.202960 -0.113903 0.290075 0.277458 0.274710 0.306618 0.265473 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 17 18 19 Cl Cl Cl Cl O O N C C C C C C C C C C C C 0.032366 0.030673 -0.002256 0.008866 -0.185520 -0.176578 0.007915 0.244028 0.346772 0.234854 -0.015718 -0.078256 -0.073769 -0.024709 -0.127132 -0.097551 -0.072597 0.062514 -0.113903 0.00000 -5.57542192e-01 -6.81648883e-01 -7.50227408e-01 3.02184039e+02 5.11276278e+00 1.82569404e+02 -1.18829483e+01 -5.90779557e+00 1.10835122e+02 -4.5955 -2.2472 0.0011 0.0014 0.0026 5.0368 25.7880 29.8220 42.6505 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 25.7784 29.8190 42.6441 51.4834 79.2713 126.7448 156.0120 159.0563 175.3960 186.4116 190.5965 211.5953 220.5230 289.9656 297.6105 327.1973 356.9177 385.8286 426.8750 434.7254 439.7716 468.3814 497.1454 517.1182 578.7023 611.1615 628.9086 657.6266 668.3665 681.5027 706.1564 722.4624 738.2442 782.6323 823.2294 865.4802 876.4264 893.2982 904.0405 953.4732 1000.4143 1026.7930 1093.0834 1122.8502 1129.8281 1153.4566 1212.6962 1244.1533 1250.7416 1266.9153 1310.8597 1353.2463 1366.9674 1380.7409 1387.5562 1441.4508 1470.4262 1539.1721 1556.9353 1587.9421 1592.8778 3158.9411 3167.7220 3169.2117 3185.5487 3196.7884 13.4071 16.1895 18.3324 16.3812 14.0789 8.7294 8.1806 11.0570 21.4513 24.2267 8.3201 8.3620 13.1549 10.5519 18.4999 8.1152 8.8122 11.7585 4.6088 4.7085 4.3603 6.4750 9.4913 6.7136 7.8374 5.9376 8.1934 7.4225 7.1030 6.5533 4.0135 8.2758 4.6574 7.6483 1.3706 6.4383 1.5062 1.5685 1.4348 1.3427 7.1438 5.0174 3.2283 2.2210 2.4424 1.4856 11.4619 1.6811 1.2229 2.5153 5.3198 4.9178 10.7680 4.3535 10.0742 2.5913 3.4167 9.3252 8.2331 7.6998 7.1066 1.0925 1.0904 1.0924 1.0926 1.0962 0.0052 0.0085 0.0196 0.0256 0.0521 0.0826 0.1173 0.1648 0.3888 0.4960 0.1781 0.2206 0.3769 0.5227 0.9654 0.5119 0.6614 1.0313 0.4948 0.5243 0.4968 0.8369 1.3821 1.0578 1.5464 1.3067 1.9094 1.8913 1.8695 1.7933 1.1792 2.5450 1.4955 2.7601 0.5473 2.8414 0.6817 0.7375 0.6909 0.7192 4.2125 3.1167 2.2726 1.6498 1.8369 1.1645 9.9314 1.5332 1.1271 2.3787 5.3859 5.3061 11.8550 4.8901 11.4278 3.1722 4.3526 13.0162 11.7585 11.4393 10.6237 6.4230 6.4464 6.4646 6.5328 6.6001 0.5003 0.0354 0.0417 0.4786 1.6646 0.5116 1.0296 1.1199 0.3835 0.3068 0.1772 1.2737 1.1513 1.0272 0.1755 0.7667 0.7327 7.0211 10.4440 16.4629 3.9727 2.6852 16.5869 3.4890 11.0042 9.8619 1.4812 27.5756 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