Gaussian 09 GINC-KIMIK2025 CBGUSER 000248620 EM64L-G09RevD.01 27-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 313.0713999999998 0 1 AuxInfo=1/0/N:18,19,14,17,15,11,12,13,8,7,10,9,21,20,16,1,2,6,5,4,3/E:(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,19.1,20.1/rA:30ClClOO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;;;s7;s3s7;s8;s7;s9;s6s12;s8;s11s13;s3s4s10;s10;s14;s17s18;s5s6;s1s2s20;s11;s12;s14;s15;s17;s18;s19;s6;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10882.inp" -scrdir="/scratch/" chk=000248620.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 000248620 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 35 35 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 2 3 3 4 5 6 6 6 7 7 7 8 8 9 10 10 11 11 12 12 13 14 14 15 17 17 18 18 19 20 21 21 21 9 16 16 20 13 20 29 8 9 11 10 14 12 16 17 15 22 13 23 15 18 24 25 19 26 19 27 28 21 30 1.7586 1.7586 1.369 1.4318 1.2005 1.2034 1.4285 1.4126 1.0232 1.4566 1.4119 1.4116 1.4121 1.4111 1.4051 1.4641 1.4104 1.3847 1.0935 1.3935 1.0983 1.423 1.3902 1.0892 1.0868 1.3887 1.0945 1.406 1.0916 1.0889 1.5404 1.1155 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A47 A48 A49 A50 A51 A52 9 13 13 20 8 8 9 7 7 10 3 3 7 8 8 16 7 7 15 9 9 13 6 6 12 8 8 18 11 11 13 3 3 4 10 10 19 14 14 19 17 17 18 5 5 6 1 1 1 2 2 20 3 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 16 20 29 29 9 11 11 10 14 14 7 12 12 16 17 17 15 22 22 13 23 23 12 15 15 18 24 24 13 25 25 4 10 10 19 26 26 19 27 27 18 28 28 6 21 21 2 20 30 20 30 30 121.3147 125.3184 115.5769 119.1047 119.0967 123.8277 117.0756 118.4622 122.7816 118.7562 122.4383 114.5585 123.0032 121.4661 120.3739 118.1599 121.4679 119.0009 119.5312 118.0371 119.2469 122.7161 122.6253 116.7817 120.593 120.3484 119.7295 119.9221 119.8232 119.721 120.4558 112.3137 117.2218 130.4645 120.1063 119.0535 120.8403 120.7011 119.8759 119.423 119.7142 120.3616 119.9243 124.6087 122.241 113.1503 108.8612 107.2748 108.9258 107.2745 108.9261 115.4132 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 16 16 9 9 20 20 29 29 13 13 29 29 9 9 11 11 8 8 11 11 8 8 9 9 7 7 14 14 7 7 10 10 3 3 7 7 8 8 17 17 8 8 16 16 7 7 22 22 9 9 23 23 6 6 12 12 8 8 24 24 10 10 26 26 14 14 27 27 5 5 5 6 6 6 3 3 3 3 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 20 20 20 20 20 20 9 9 16 16 13 13 13 13 20 20 20 20 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 14 14 14 14 12 12 12 12 16 16 16 16 17 17 17 17 15 15 15 15 13 13 13 13 15 15 15 15 18 18 18 18 19 19 19 19 19 19 19 19 21 21 21 21 21 21 7 12 4 10 12 15 12 15 5 21 5 21 10 14 10 14 3 12 3 12 15 22 15 22 16 17 16 17 18 24 18 24 13 23 13 23 3 4 3 4 19 26 19 26 13 25 13 25 6 15 6 15 11 25 11 25 19 27 19 27 18 28 18 28 17 28 17 28 1 2 30 1 2 30 -0.0003 179.9996 179.9962 0.0017 0.0075 -179.9933 -179.9965 0.0027 0.0021 179.9961 -179.9937 0.0003 -0.0001 -179.9997 179.9993 -0.0003 -0.0005 179.9996 -180.0 0.0001 -179.9997 0.0001 -0.0003 179.9995 0.0016 -179.999 -179.9989 0.0005 179.9993 -0.0006 -0.0003 179.9998 -179.9997 0.0006 0.0002 -179.9995 -0.0023 -179.9956 179.9982 0.005 -0.0004 179.9999 179.999 -0.0006 0.0001 179.9998 -179.9997 -0.0001 179.9987 -0.0004 -0.0016 179.9993 -179.9989 0.0014 0.0003 -179.9994 -0.0001 180.0 179.9998 -0.0001 0.0001 -179.9998 179.9997 -0.0002 0.0002 -179.9999 -179.9999 0.0001 -58.3955 58.4283 -179.9835 121.6103 -121.5659 0.0223 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 168 180 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 30 30 30 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= 11628 NPrTT= 59119 LenC2= 9388 LenP2D= 29974. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 2.99D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00231 0.01308 0.01315 0.01413 0.01470 0.01522 0.01633 0.01734 0.01740 0.01794 0.01825 0.01919 0.01927 0.02005 0.02031 0.02040 0.02049 0.02089 0.02103 0.02109 0.02114 0.02128 0.02150 0.02166 0.03744 0.07170 0.09943 0.13123 0.13612 0.15995 0.16000 0.16000 0.16000 0.16001 0.16003 0.16031 0.16204 0.21011 0.22003 0.22511 0.22650 0.23243 0.23370 0.23685 0.24348 0.24567 0.24715 0.24975 0.25005 0.25065 0.25849 0.26726 0.28856 0.29652 0.30120 0.32159 0.33524 0.34304 0.34431 0.34635 0.34915 0.34952 0.35161 0.35432 0.36394 0.37146 0.38936 0.39635 0.41092 0.41328 0.42613 0.43072 0.43534 0.43840 0.44143 0.44675 0.45313 0.46211 0.47289 0.47450 0.48531 0.53310 0.92100 1.01684 RFO step: Lambda=-1.19377779D-07. 1 2 0.00059332 0.00000040 0.00000039 0.00000022 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 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 A47 A48 A49 A50 A51 A52 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 3.51461 3.51480 2.65625 2.71404 2.35141 2.37341 2.68844 2.63595 1.93337 2.77502 2.68922 2.68837 2.70523 2.68937 2.66127 2.79794 2.68277 2.64445 2.06692 2.66859 2.06088 2.69567 2.65628 2.06761 2.07266 2.65401 2.06838 2.68300 2.07016 2.06841 2.91294 2.07673 2.13168 2.23109 2.00643 2.04566 2.07538 2.17316 2.03464 2.07328 2.15003 2.05987 2.12694 2.00344 2.15280 2.12719 2.10745 2.04855 2.12116 2.09211 2.06991 2.06648 2.09396 2.12274 2.14729 2.04386 2.09203 2.11003 2.09663 2.07652 2.09925 2.08925 2.09468 2.04384 2.03188 2.20746 2.09906 2.06200 2.12212 2.10517 2.08734 2.09069 2.08479 2.10033 2.09807 2.18618 2.14500 1.95201 1.93763 1.91296 1.84854 1.91285 1.84849 2.00214 0.00009 -3.14149 -3.14099 -0.00026 0.00035 -3.14128 -3.14143 0.00012 0.00003 3.14129 -3.14136 -0.00010 -0.00002 3.14152 -3.14153 0.00001 0.00005 -3.14155 3.14157 -0.00003 3.14153 -0.00005 0.00001 -3.14157 -0.00017 3.14147 3.14148 -0.00007 -3.14150 0.00007 0.00004 -3.14158 -3.14157 0.00002 0.00003 -3.14157 0.00030 3.14094 -3.14133 -0.00070 0.00006 -3.14158 -3.14149 0.00005 0.00000 3.14159 3.14158 -0.00002 3.14154 -0.00001 -0.00005 3.14158 -3.14156 0.00004 -0.00001 -3.14159 0.00001 3.14158 -3.14156 0.00001 -0.00002 3.14156 -3.14156 0.00002 -0.00002 3.14159 3.14159 0.00001 -1.06338 1.06715 -3.13979 2.07853 -2.07412 0.00213 -0.00001 0.00001 0.00003 -0.00005 0.00014 0.00001 -0.00002 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-0.00002 -0.00003 0.00026 -0.00005 0.00003 0.00000 0.00003 -0.00002 0.00002 0.00005 0.00002 0.00004 0.00006 0.00000 0.00002 0.00001 0.00002 0.00045 -0.00003 0.00005 0.00008 -0.00003 -0.00005 0.00001 0.00005 -0.00006 -0.00003 0.00000 0.00003 -0.00003 -0.00008 0.00012 -0.00005 0.00001 0.00005 -0.00004 0.00004 0.00000 -0.00004 -0.00004 0.00008 0.00007 -0.00001 -0.00006 -0.00001 0.00001 0.00000 0.00008 -0.00001 -0.00007 0.00024 0.00006 -0.00030 -0.00001 0.00000 0.00001 -0.00002 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00011 0.00014 -0.00025 0.00018 0.00001 0.00015 -0.00005 0.00013 -0.00041 -0.00038 -0.00044 -0.00181 0.00105 0.00011 0.00013 0.00005 0.00006 -0.00022 0.00009 -0.00016 0.00016 0.00023 0.00043 -0.00002 0.00017 -0.00030 -0.00023 -0.00007 0.00000 0.00019 0.00016 -0.00006 -0.00009 0.00049 0.00037 0.00030 0.00018 -0.00029 -0.00018 -0.00010 0.00001 0.00012 0.00007 0.00005 0.00001 -0.00111 0.00206 -0.00099 0.00218 -0.00017 -0.00001 -0.00028 -0.00013 0.00006 0.00000 0.00009 0.00003 -0.00004 -0.00005 0.00001 -0.00001 -0.00001 0.00004 0.00000 0.00005 -0.00001 0.00005 -0.00011 -0.00005 0.00006 0.00009 -0.00010 -0.00007 0.00003 0.00000 -0.00003 -0.00006 0.00102 0.00122 0.00109 0.00072 0.00092 0.00078 3.51443 3.51470 2.65646 2.71351 2.35161 2.37337 2.68839 2.63597 1.93335 2.77505 2.68920 2.68839 2.70523 2.68936 2.66124 2.79820 2.68273 2.64447 2.06692 2.66862 2.06086 2.69569 2.65633 2.06763 2.07270 2.65407 2.06838 2.68302 2.07016 2.06843 2.91339 2.07671 2.13173 2.23117 2.00640 2.04561 2.07539 2.17322 2.03458 2.07325 2.15003 2.05990 2.12691 2.00336 2.15291 2.12714 2.10745 2.04859 2.12113 2.09215 2.06991 2.06645 2.09392 2.12282 2.14736 2.04386 2.09197 2.11002 2.09664 2.07652 2.09934 2.08924 2.09461 2.04408 2.03194 2.20716 2.09905 2.06200 2.12214 2.10515 2.08735 2.09069 2.08480 2.10031 2.09807 2.18629 2.14514 1.95176 1.93781 1.91297 1.84870 1.91280 1.84862 2.00173 -0.00028 3.14125 3.14038 0.00079 0.00047 -3.14115 -3.14138 0.00018 -0.00019 3.14139 -3.14152 0.00006 0.00022 -3.14124 -3.14155 0.00018 -0.00025 3.14141 3.14150 -0.00003 -3.14147 0.00011 -0.00005 3.14153 0.00032 -3.14135 -3.14140 0.00011 3.14140 -0.00011 -0.00006 -3.14157 -3.14145 0.00009 0.00008 -3.14156 -0.00081 -3.14019 3.14086 0.00148 -0.00010 3.14159 3.14141 -0.00008 0.00006 3.14159 -3.14151 0.00002 3.14150 -0.00006 -0.00004 3.14158 -3.14158 0.00008 -0.00001 -3.14154 0.00000 -3.14155 3.14151 -0.00004 0.00004 -3.14154 3.14153 -0.00005 0.00001 3.14159 3.14156 -0.00005 -1.06236 1.06838 -3.13870 2.07925 -2.07320 0.00291 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000138 0.000018 0.003801 0.000593 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.633022e-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 R26 R27 R28 R29 R30 R31 R32 1 2 3 3 4 5 6 6 6 7 7 7 8 8 9 10 10 11 11 12 12 13 14 14 15 17 17 18 18 19 20 21 21 21 9 16 16 20 13 20 29 8 9 11 10 14 12 16 17 15 22 13 23 15 18 24 25 19 26 19 27 28 21 30 1.8599 1.86 1.4056 1.4362 1.2443 1.256 1.4227 1.3949 1.0231 1.4685 1.4231 1.4226 1.4315 1.4232 1.4083 1.4806 1.4197 1.3994 1.0938 1.4122 1.0906 1.4265 1.4056 1.0941 1.0968 1.4044 1.0945 1.4198 1.0955 1.0946 1.5415 1.099 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0 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 A47 A48 A49 A50 A51 A52 9 13 13 20 8 8 9 7 7 10 3 3 7 8 8 16 7 7 15 9 9 13 6 6 12 8 8 18 11 11 13 3 3 4 10 10 19 14 14 19 17 17 18 5 5 6 1 1 1 2 2 20 3 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 16 20 29 29 9 11 11 10 14 14 7 12 12 16 17 17 15 22 22 13 23 23 12 15 15 18 24 24 13 25 25 4 10 10 19 26 26 19 27 27 18 28 28 6 21 21 2 20 30 20 30 30 122.1366 127.832 114.9601 117.2079 118.9108 124.5131 116.5762 118.7903 123.1876 118.0221 121.8649 114.7889 123.3463 121.8792 120.7477 117.373 121.5338 119.8689 118.5974 118.4008 119.9753 121.6239 123.0306 117.1047 119.8647 120.8959 120.1283 118.9758 120.2783 119.7052 120.0165 117.1034 116.4183 126.4783 120.2675 118.1438 121.5887 120.6171 119.5955 119.7874 119.4497 120.3398 120.2105 125.2586 122.8996 111.8417 111.0182 109.6047 105.9136 109.598 105.9104 114.7142 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 16 16 9 9 20 20 29 29 13 13 29 29 9 9 11 11 8 8 11 11 8 8 9 9 7 7 14 14 7 7 10 10 3 3 7 7 8 8 17 17 8 8 16 16 7 7 22 22 9 9 23 23 6 6 12 12 8 8 24 24 10 10 26 26 14 14 27 27 5 5 5 6 6 3 3 3 3 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 20 20 20 20 20 9 9 16 16 13 13 13 13 20 20 20 20 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 14 14 14 14 12 12 12 12 16 16 16 16 17 17 17 17 15 15 15 15 13 13 13 13 15 15 15 15 18 18 18 18 19 19 19 19 19 19 19 19 21 21 21 21 21 7 12 4 10 12 15 12 15 5 21 5 21 10 14 10 14 3 12 3 12 15 22 15 22 16 17 16 17 18 24 18 24 13 23 13 23 3 4 3 4 19 26 19 26 13 25 13 25 6 15 6 15 11 25 11 25 19 27 19 27 18 28 18 28 17 28 17 28 1 2 30 1 2 0.0054 180.0059 180.0345 -0.0151 0.0203 -179.982 -179.9908 0.0069 0.0017 179.9828 -179.987 -0.0058 -0.0009 -180.0042 -179.9962 0.0004 0.0031 180.0025 179.9988 -0.0017 -180.0038 -0.003 0.0008 180.0015 -0.0095 -180.0072 -180.0063 -0.004 180.0053 0.0041 0.002 -179.9993 -179.9988 0.0011 0.0017 -179.9984 0.0172 -180.0377 180.015 -0.0399 0.0036 180.0008 180.0058 0.003 0.0002 179.9998 -180.0005 -0.001 179.9971 -0.0006 -0.0028 179.9995 -179.9982 0.0023 -0.0003 -179.9999 0.0005 -180.0005 180.0018 0.0008 -0.001 -180.0017 180.0019 0.0012 -0.001 179.9997 179.9999 0.0006 -60.9273 61.1433 -179.8964 119.0911 -118.8383 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 313.0713999999998 AuxInfo=1/0/N:18,19,14,17,15,11,12,13,8,7,10,9,21,20,16,1,2,6,5,4,3/E:(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,19.1,20.1/rA:30ClClOO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;;;s7;s3s7;s8;s7;s9;s6s12;s8;s11s13;s3s4s10;s10;s14;s17s18;s5s6;s1s2s20;s11;s12;s14;s15;s17;s18;s19;s6;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.860980 0.000000 7.436007 7.436006 0.000000 9.407043 9.407121 2.190066 0.000000 3.062586 3.062855 4.650814 6.596889 0.000000 3.694196 3.693805 4.809535 6.994638 2.318308 0.000000 7.615882 7.615457 2.437453 4.059194 5.267396 4.256052 0.000000 9.020189 9.019769 2.856951 3.656063 6.596584 5.712145 1.456598 0.000000 6.771772 6.771570 1.369001 3.457529 4.167079 3.734328 1.411895 2.472910 0.000000 9.538316 9.538061 2.472120 2.421986 6.913491 6.479651 2.464960 1.412054 2.816149 0.000000 7.242722 7.242100 3.687319 5.461686 5.293614 3.704778 1.411624 2.530551 2.408418 3.785122 0.000000 5.406536 5.406400 2.333947 4.519737 2.811495 2.475663 2.475636 3.786071 1.405069 4.218861 2.820833 0.000000 4.930682 4.930274 3.610836 5.793316 2.927165 1.428507 2.829481 4.284782 2.399309 5.074635 2.429453 1.393494 0.000000 10.034409 10.033847 4.267763 4.845266 7.784815 6.607119 2.517635 1.411066 3.782645 2.429428 3.006481 4.989645 5.219434 0.000000 6.004095 6.003441 4.145167 6.192162 4.329272 2.428438 2.439471 3.793762 2.778176 4.902723 1.384742 2.446423 1.422965 4.390587 0.000000 8.843553 8.843507 1.431787 1.200485 6.081569 6.130204 2.870659 2.509134 2.441654 1.464086 4.279057 3.678369 4.837169 3.785657 5.083832 0.000000 10.931033 10.930762 3.753393 2.927468 8.299835 7.878880 3.766410 2.448918 4.226118 1.410410 4.976224 5.627717 6.466387 2.804128 6.194160 2.466143 0.000000 11.344963 11.344422 5.097288 5.100914 9.016373 7.963539 3.781538 2.430277 4.902207 2.793073 4.395677 6.205052 6.560208 1.390246 5.779022 4.256616 2.416774 0.000000 11.758744 11.758336 4.897301 4.313233 9.249984 8.529539 4.276891 2.821036 5.087469 2.425428 5.221535 6.479437 7.101204 2.430105 6.560554 3.746909 1.388707 1.405959 0.000000 2.659770 2.659769 5.182780 7.276247 1.203411 1.412574 5.241245 6.663638 4.397951 7.213985 4.945431 2.996510 2.523716 7.707768 3.768471 6.597042 8.623556 9.019161 9.431640 0.000000 1.758628 1.758634 6.723146 8.809325 2.408062 2.465559 6.651516 8.096364 5.907373 8.721263 6.169725 4.515452 3.841189 9.057519 4.867545 8.136608 10.131670 10.401280 10.892455 1.540369 0.000000 8.104595 8.103856 4.589615 6.149091 6.330727 4.573732 2.164499 2.764308 3.402768 4.160290 1.093465 3.914286 3.420885 2.684310 2.146121 4.948631 5.140765 4.026940 5.089493 5.890970 7.010352 0.000000 4.986475 4.986619 2.526998 4.549562 2.128080 2.771361 3.455110 4.638186 2.165287 4.810968 3.918590 1.098319 2.191467 5.928616 3.459666 3.958777 6.184632 7.067057 7.182714 2.735186 4.261416 5.012046 0.000000 9.891201 9.890524 4.912792 5.793389 7.860794 6.393261 2.754017 2.168378 4.153107 3.418843 2.688631 5.158672 5.092287 1.089214 4.023189 4.672086 3.893304 2.151715 3.415407 7.615970 8.857759 2.004372 6.189461 0.000000 6.037563 6.036744 5.231792 7.270511 4.848612 2.639287 3.419226 4.670570 3.864949 5.875486 2.142612 3.429664 2.184861 5.039444 1.086776 6.149512 7.110991 6.420903 7.343087 4.051669 4.852120 2.462518 4.362606 4.465974 0.000000 11.434740 11.434575 4.076338 2.632017 8.724523 8.562365 4.629047 3.432902 4.835770 2.164860 5.922344 6.197518 7.182752 3.898562 7.067502 2.653995 1.094533 3.416778 2.164472 9.176386 10.707854 6.175368 6.597232 4.987763 8.032332 0.000000 12.156714 12.156091 6.164660 6.174500 9.934209 8.723852 4.667311 3.419109 5.881583 3.884668 5.055586 7.132773 7.354491 2.153205 6.430689 5.348097 3.401781 1.091606 2.162460 9.854464 11.183566 4.480575 8.043458 2.477325 6.939675 4.315120 0.000000 12.827088 12.826682 5.865493 4.996498 10.300894 9.617951 5.365767 3.909873 6.148084 3.415918 6.288766 7.546204 8.189539 3.412599 7.637620 4.619780 2.154716 2.165593 1.088880 10.509200 11.975965 6.096011 8.216706 4.308209 8.398080 2.500195 2.485417 0.000000 3.865302 3.864695 5.665391 7.854913 3.206062 1.023197 4.752296 6.193037 4.484881 7.113017 3.916888 3.356780 2.085572 6.916296 2.535332 6.921593 8.484547 8.300915 9.006244 2.109111 2.569504 4.600006 3.775864 6.544328 2.299984 9.244620 8.965649 10.092592 0.000000 2.368508 2.368517 7.273699 9.424341 3.344237 2.590864 6.830648 8.286923 6.298061 9.067100 6.127443 4.968498 4.014793 9.107576 4.756654 8.646352 10.468485 10.483251 11.107529 2.256550 1.115546 6.837323 4.938609 8.776163 4.493379 11.133731 11.182937 12.196399 2.237358 0.000000 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0.82698 -0.12783 -0.20258 0.23431 1.17432 0.81370 0.75546 0.42846 0.92461 0.93329 0.76339 -0.13598 -0.19374 0.20633 1.17435 0.81368 0.77015 0.34758 0.94642 0.80920 0.81085 -0.05880 -0.00588 0.19676 1.17424 0.81382 0.74814 0.46243 0.92807 0.90384 0.82034 -0.03337 -0.12287 0.24026 1.17433 0.81398 0.74949 0.55477 0.93499 0.93600 0.76290 0.07336 0.11935 0.23212 1.17425 0.81395 0.74295 0.60455 0.91654 0.95469 0.79067 0.12150 0.16264 0.22522 1.17438 0.81402 0.76550 0.31684 0.80673 0.96444 0.80771 -0.11236 -0.28985 0.19942 1.17431 0.81399 0.75038 0.53822 0.93059 0.93909 0.77054 0.05627 0.16023 0.23730 1.17428 0.81406 0.74241 0.56542 0.92906 0.91534 0.80696 0.21474 0.11846 0.26251 1.17450 0.81374 0.80066 0.21533 0.79945 0.92897 0.76689 0.20508 0.09096 0.15916 1.17437 0.81396 0.75538 0.57043 0.92117 0.96561 0.73235 0.06370 0.14893 0.21099 1.17440 0.81405 0.75785 0.52926 0.93633 0.94133 0.73548 0.04142 0.07499 0.23101 1.17437 0.81412 0.75505 0.52623 0.95186 0.91760 0.75770 0.14944 -0.04643 0.23662 1.17445 0.81414 0.78867 0.17690 0.88848 0.86188 0.76687 -0.02993 0.03685 0.15976 1.17438 0.81388 0.71544 0.96999 0.88200 0.94830 0.77371 0.15653 0.33338 0.09242 0.51842 0.25666 0.49509 0.16562 0.52027 0.25037 0.51887 0.24978 0.51069 0.21434 0.51708 0.24557 0.51722 0.23844 0.49519 0.19501 0.50295 0.17624 1.9244 -9.0573 0.0016 9.2595 -121.5946 -135.4281 -137.8074 7.0054 -0.0062 -0.0015 10.0154 -3.8181 -6.1974 7.0054 -0.0062 -0.0015 442.9786 -87.7723 -0.0111 65.2923 -106.2168 0.0224 81.9486 10.8682 0.0119 0.0109 -12355.3044 -1486.8320 -435.1414 314.5703 -0.0964 0.1423 -0.0111 0.1122 -0.0071 -2278.4906 -2272.5222 -322.5456 -0.0477 0.0049 26.8951 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 0 0 0 0 313.0713999999998 AuxInfo=1/0/N:18,19,14,17,15,11,12,13,8,7,10,9,21,20,16,1,2,6,5,4,3/E:(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,19.1,20.1/rA:30ClClOO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;;;s7;s3s7;s8;s7;s9;s6s12;s8;s11s13;s3s4s10;s10;s14;s17s18;s5s6;s1s2s20;s11;s12;s14;s15;s17;s18;s19;s6;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.065921 0.000000 7.675681 7.675103 0.000000 9.774951 9.774998 2.288976 0.000000 3.239673 3.241467 4.776776 6.830049 0.000000 3.762732 3.760386 4.862057 7.148131 2.354946 0.000000 7.754434 7.751667 2.472432 4.161625 5.376790 4.283539 0.000000 9.175438 9.172700 2.876518 3.710846 6.715687 5.751219 1.468476 0.000000 6.943796 6.942202 1.405628 3.584345 4.268340 3.751978 1.423071 2.490405 0.000000 9.738564 9.736698 2.479337 2.435389 7.041204 6.530177 2.496118 1.431548 2.845910 0.000000 7.320911 7.317179 3.732368 5.577029 5.386035 3.722217 1.422622 2.558829 2.420837 3.830743 0.000000 5.580376 5.579186 2.370441 4.656965 2.906843 2.491649 2.492326 3.809507 1.408285 4.251141 2.835287 0.000000 5.020783 5.018251 3.669745 5.948073 2.994099 1.422659 2.862715 4.329515 2.422656 5.132018 2.450734 1.412155 0.000000 10.180266 10.176818 4.298802 4.880989 7.920246 6.666914 2.543561 1.423155 3.815052 2.447246 3.053593 5.031088 5.283076 0.000000 6.048059 6.044240 4.196044 6.327550 4.397238 2.430655 2.462619 3.833093 2.792310 4.956215 1.399381 2.456667 1.426485 4.451965 0.000000 9.083604 9.082714 1.436210 1.244314 6.211646 6.189804 2.920878 2.545650 2.487212 1.480606 4.339651 3.720402 4.905022 3.824230 5.148511 0.000000 11.140788 11.138910 3.764671 2.884865 8.435627 7.939419 3.806728 2.478478 4.265117 1.419663 5.033503 5.669032 6.533858 2.826212 6.259727 2.478009 0.000000 11.514071 11.510781 5.134372 5.109681 9.166861 8.037940 3.824255 2.460810 4.949987 2.818071 4.458212 6.260306 6.638886 1.405644 5.855650 4.297610 2.439051 0.000000 11.959467 11.956895 4.927848 4.288557 9.402539 8.606222 4.327189 2.859498 5.139568 2.449046 5.290689 6.536337 7.183632 2.454474 6.641192 3.778419 1.404439 1.419783 0.000000 2.785500 2.785471 5.278636 7.483771 1.255957 1.394883 5.292391 6.727621 4.451757 7.297627 4.970556 3.049065 2.530606 7.783843 3.768038 6.696474 8.716554 9.112585 9.534620 0.000000 1.859852 1.859951 6.818540 9.023847 2.461035 2.433457 6.672207 8.131274 5.946480 8.788142 6.149923 4.558046 3.820502 9.095490 4.820594 8.232904 10.207687 10.458759 10.969226 1.541462 0.000000 8.142968 8.138636 4.642756 6.266716 6.413831 4.579482 2.184037 2.811556 3.422643 4.225449 1.093765 3.928831 3.433190 2.756013 2.149379 5.024387 5.222036 4.114520 5.183922 5.899428 6.962116 0.000000 5.200424 5.200673 2.564017 4.700369 2.219843 2.772067 3.469042 4.660024 2.169629 4.843032 3.925609 1.090568 2.190558 5.965887 3.456801 4.000227 6.225712 7.119097 7.237935 2.793272 4.328374 5.019254 0.000000 10.025698 10.021642 4.962796 5.852024 8.010697 6.471313 2.790506 2.187611 4.198977 3.446704 2.749109 5.217454 5.171895 1.094130 4.101472 4.725099 3.920115 2.159411 3.437621 7.702099 8.897598 2.089305 6.242089 0.000000 6.026212 6.021594 5.292704 7.414664 4.906058 2.642399 3.450753 4.719673 3.889108 5.939679 2.163882 3.449817 2.191617 5.111416 1.096802 6.224702 7.188195 6.508668 7.435387 4.035228 4.772443 2.466431 4.367523 4.554308 0.000000 11.646148 11.644833 4.065780 2.535560 8.840067 8.605907 4.658776 3.455039 4.860221 2.163179 5.969136 6.221806 7.234277 3.920331 7.119392 2.639961 1.094540 3.444312 2.186529 9.256198 10.778211 6.248569 6.622210 5.014367 8.096744 0.000000 12.308107 12.304404 6.204931 6.184278 10.083915 8.797965 4.707741 3.448756 5.929077 3.913548 5.115244 7.188231 7.431888 2.167232 6.506261 5.393005 3.430947 1.095479 2.182017 9.943516 11.230939 4.564787 8.095401 2.476718 7.026643 4.353607 0.000000 13.034889 13.032359 5.897454 4.954504 10.457332 9.700060 5.421729 3.954035 6.204940 3.443354 6.364744 7.607496 8.277419 3.444336 7.725049 4.650720 2.173364 2.185807 1.094558 10.617627 12.058973 6.199028 8.276223 4.336090 8.498134 2.530701 2.514762 0.000000 3.862893 3.859374 5.713521 8.000722 3.231424 1.023097 4.770861 6.224762 4.496063 7.157957 3.924075 3.368143 2.073429 6.969485 2.527608 6.977354 8.540129 8.369159 9.077496 2.073023 2.491225 4.592172 3.774345 6.615612 2.289130 9.284396 9.033621 10.170037 0.000000 2.405741 2.405785 7.309073 9.571803 3.378355 2.537267 6.787847 8.255475 6.276987 9.067438 6.047092 4.959308 3.947976 9.079006 4.656866 8.679687 10.476249 10.472158 11.114879 2.236141 1.098961 6.725124 4.953719 8.751146 4.361752 11.136299 11.161599 12.209436 2.136168 0.000000 0.7278845 0.0940292 0.0880403 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= 228 228 228 228 228 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 11628 NPrTT= 59119 LenC2= 9322 LenP2D= 29695. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 3.22D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 224 224 225 225 226 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1775.94268513106 -1775.72121019154 0.221474939520 -1776.14800727460 -0.426797083066 -1776.20406713641 -0.056059861806 -1776.29180726759 -0.087740131182 -1776.29656820909 -0.004760941504 -1776.29800936858 -0.001441159488 -1776.29822594548 -0.000216576896 -1776.29827892911 -0.000052983636 -1776.29828124934 -0.000002320223 -1776.29847315144 -0.000191902104 -1776.29847346193 -0.000000310487 -1776.29847336485 0.000000097079 -1776.29847364305 -0.000000278204 -1776.29847365585 -0.000000012795 -1776.29847365733 -0.000000001483 -1776.29847365743 -0.000000000098 -1776.29847365742 0.000000000013 -1776.29847365743 -0.000000000014 -1776.29847366 19 1.770906863730e+03 -7.683601836916e+03 2.386591002438e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=454274081. IVT= 200146 IEndB= 200146 NGot= 939524096 MDV= 492602956 LenX= 492602956 LenY= 492542979 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.57102745e-01 -3.56342390e+00 6.44084594e-04 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 17 17 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.021154126 0.011116377 0.044613701 -0.021143255 0.011071525 -0.044632370 -0.000670328 0.002140800 0.000002929 0.036973803 0.065474524 -0.000005157 0.017585829 0.074539359 -0.000013170 -0.001766250 0.007348673 -0.000000216 0.002117643 -0.001336482 0.000000064 -0.008376280 -0.004289231 0.000000922 -0.012993151 -0.010264971 0.000002454 0.004377198 0.005304790 0.000003502 0.007472409 -0.006436264 0.000000145 0.001874488 0.013257299 -0.000000938 -0.016377221 -0.010922618 0.000002118 -0.004330180 -0.005117849 0.000000259 -0.004826102 0.000906641 0.000000299 -0.024431698 -0.038595637 -0.000005862 0.001425439 0.013126143 -0.000000338 0.007098463 -0.009612319 0.000000394 0.010640806 0.000031141 -0.000001160 -0.002904497 -0.082674532 0.000010635 0.025788994 -0.029754493 0.000024684 -0.001796377 -0.001089764 0.000000290 0.003039936 -0.005884483 0.000000160 0.000388832 -0.003106094 0.000000168 -0.003956592 -0.005272944 0.000000732 -0.001199933 0.000740717 -0.000000012 0.001321719 -0.002430079 0.000000150 0.003838600 0.000647835 -0.000000367 -0.001731098 0.001636392 0.000001022 0.003712929 0.009445544 -0.000005039 0.082674532 0.017950505 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1776.32125166428 -1776.32126846692 -0.000016802646 -1776.32126743622 0.000001030701 -1776.32126873690 -0.000001300680 -1776.32126875263 -0.000000015732 -1776.32126877433 -0.000000021697 -1776.32126877478 -0.000000000450 -1776.32126877495 -0.000000000166 -1776.32126877492 0.000000000026 -1776.32126877 9 1.769730254691e+03 -7.621603972794e+03 2.356226664328e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=454274081. IVT= 200146 IEndB= 200146 NGot= 939524096 MDV= 492602956 LenX= 492602956 LenY= 492542979 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= 29890 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 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 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5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 0.74387 1.22398 0.97461 1.01162 1.09353 0.91683 1.79793 1.80154 1.78716 0.22785 0.22741 0.22877 0.86019 0.90829 0.72261 0.86785 0.91453 0.62858 0.74387 1.22398 0.97461 1.01162 1.09352 0.91685 1.79796 1.80159 1.78709 0.22785 0.22741 0.22878 0.86055 0.90887 0.72165 0.86847 0.91550 0.62711 1.13238 0.85925 0.95174 0.90553 1.07211 1.12103 1.23313 0.22901 0.28502 0.45768 1.13254 0.85912 0.97915 0.85754 1.26806 1.08778 1.01647 0.40446 0.22437 0.36325 1.13255 0.85913 0.97976 0.85934 1.31049 1.04678 1.01343 0.41803 0.20766 0.36176 1.15916 0.83109 0.82653 0.74890 0.97207 0.98842 1.15435 0.14560 0.15180 0.48020 1.17425 0.81382 0.74669 0.45304 0.91109 0.91140 0.81656 -0.13681 -0.20532 0.23398 1.17435 0.81374 0.75320 0.45523 0.91377 0.92525 0.76339 -0.14085 -0.19774 0.20912 1.17441 0.81371 0.76795 0.38475 0.93341 0.79244 0.81372 -0.06708 -0.01336 0.20188 1.17429 0.81384 0.74783 0.48992 0.92295 0.89454 0.80933 -0.03986 -0.11991 0.24405 1.17435 0.81400 0.74937 0.56464 0.92594 0.93395 0.76095 0.07674 0.12061 0.23372 1.17427 0.81397 0.74475 0.60221 0.91224 0.95296 0.78496 0.12733 0.16169 0.22399 1.17438 0.81406 0.76460 0.32304 0.80395 0.95906 0.80947 -0.11471 -0.28085 0.20053 1.17435 0.81401 0.75007 0.55253 0.92276 0.93384 0.76608 0.05774 0.15669 0.24139 1.17431 0.81407 0.74263 0.57580 0.92391 0.91050 0.80101 0.20715 0.10934 0.26302 1.17458 0.81380 0.79815 0.25229 0.78654 0.91627 0.75276 0.19575 0.08041 0.16743 1.17440 0.81397 0.75592 0.58013 0.91447 0.96383 0.72725 0.06401 0.14171 0.21190 1.17443 0.81408 0.75795 0.53783 0.92779 0.93631 0.73275 0.03858 0.07530 0.23479 1.17440 0.81414 0.75530 0.53907 0.94716 0.91014 0.75063 0.14569 -0.04005 0.23916 1.17450 0.81421 0.78890 0.19097 0.87495 0.85394 0.76425 -0.02845 0.02875 0.16353 1.17459 0.81386 0.71787 0.98262 0.84192 0.93967 0.72357 0.15208 0.27479 0.12354 0.51708 0.25443 0.49818 0.16072 0.51782 0.25529 0.51452 0.25913 0.50936 0.21214 0.51497 0.24976 0.51436 0.24390 0.49552 0.19119 0.50988 0.17527 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 27 28 29 30 Cl Cl O O O N C C C C C C C C C C C C C C C H H H H H H H H H 0.062843 0.062730 -0.246874 -0.192742 -0.188929 -0.458136 0.281300 0.330527 0.198175 0.063014 -0.354265 -0.498355 0.546462 -0.369441 -0.521720 0.062041 -0.347595 -0.229805 -0.235645 0.374464 -0.744503 0.228488 0.341096 0.226883 0.226344 0.278496 0.235262 0.241739 0.313292 0.314853 0.00000 9.05642097e-01 -3.77555626e+00 1.17505446e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.3019 -9.5965 0.0030 9.8687 -126.8106 -136.3879 -138.3818 6.6568 -0.0281 -0.0093 7.0495 -2.5278 -4.5217 6.6568 -0.0281 -0.0093 485.8616 -86.6309 0.0587 67.4263 -112.8470 0.1358 82.9544 12.4647 0.0244 0.0222 -12988.5740 -1509.9507 -478.0433 219.8288 -1.1039 -86.3838 -0.4188 -0.2032 -0.3559 -2383.0721 -2350.0944 -335.0075 -0.2401 -0.2558 3.7108 0 -1776.3212688 7.765E-9 3.543E-5 5.2411438,-1.879374,-3.3617698,4.9491954,-0.0209063,-0.0069101 C01 [X(C15H9Cl2N1O3)] 0.9056421 -3.7755563 0.0011751 @ 0.000011959 -0.000003214 0.000000633 0.000006526 0.000001300 -0.000018793 0.000051682 0.000031726 -0.000021115 0.000059794 0.000125082 -0.000045383 -0.000006754 0.000013146 0.000011622 -0.000012747 0.000002642 0.000005536 0.000014574 -0.000001667 0.000001092 -0.000018975 0.000002713 -0.000002401 -0.000009616 -0.000027226 -0.000010815 0.000038689 -0.000027395 -0.000031861 0.000007114 -0.000007508 0.000000277 -0.000004256 0.000003654 0.000000299 -0.000045054 -0.000010420 0.000000244 -0.000003606 0.000013336 0.000004124 0.000025502 0.000014280 0.000000286 -0.000139264 -0.000096856 0.000110366 -0.000011003 0.000015452 -0.000007389 0.000008856 -0.000008946 -0.000000264 0.000012101 -0.000007780 0.000002530 0.000119586 0.000022963 -0.000026926 -0.000131041 -0.000041597 0.000026736 -0.000003340 -0.000003172 -0.000000643 0.000010812 0.000001249 -0.000001088 -0.000000441 -0.000005621 0.000000090 -0.000009533 -0.000007470 -0.000000225 -0.000004651 0.000000469 0.000000552 0.000000649 -0.000000822 -0.000000884 0.000002986 0.000002223 0.000000883 -0.000003069 0.000001768 0.000001564 0.000032518 -0.000002309 0.000000953 313.0713999999998 AuxInfo=1/0/N:18,19,14,17,15,11,12,13,8,7,10,9,21,20,16,1,2,6,5,4,3/E:(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,19.1,20.1/rA:30ClClOO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;;;s7;s3s7;s8;s7;s9;s6s12;s8;s11s13;s3s4s10;s10;s14;s17s18;s5s6;s1s2s20;s11;s12;s14;s15;s17;s18;s19;s6;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000248620 EM64L-G09RevD.01 27-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C15H9Cl2NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 313.0713999999998 0 1 AuxInfo=1/0/N:18,19,14,17,15,11,12,13,8,7,10,9,21,20,16,1,2,6,5,4,3/E:(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,19.1,20.1/rA:30ClClOO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;;;s7;s3s7;s8;s7;s9;s6s12;s8;s11s13;s3s4s10;s10;s14;s17s18;s5s6;s1s2s20;s11;s12;s14;s15;s17;s18;s19;s6;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11430.inp" -scrdir="/scratch/" chk=000248620-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 000248620 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 35 35 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 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| 0.000137 0.000035 0.008400 0.001689 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.204632e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1719.3257878470 244 564 244 82 82 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 30 30 30 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 0 0 0 0 313.0713999999998 AuxInfo=1/0/N:18,19,14,17,15,11,12,13,8,7,10,9,21,20,16,1,2,6,5,4,3/E:(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,19.1,20.1/rA:30ClClOO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;;;s7;s3s7;s8;s7;s9;s6s12;s8;s11s13;s3s4s10;s10;s14;s17s18;s5s6;s1s2s20;s11;s12;s14;s15;s17;s18;s19;s6;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.065922 0.000000 7.675681 7.675103 0.000000 9.774951 9.774998 2.288976 0.000000 3.239673 3.241466 4.776777 6.830050 0.000000 3.762731 3.760386 4.862057 7.148132 2.354946 0.000000 7.754434 7.751666 2.472432 4.161625 5.376790 4.283538 0.000000 9.175439 9.172700 2.876519 3.710846 6.715687 5.751220 1.468476 0.000000 6.943796 6.942202 1.405628 3.584345 4.268340 3.751978 1.423072 2.490405 0.000000 9.738564 9.736698 2.479337 2.435389 7.041205 6.530177 2.496119 1.431548 2.845910 0.000000 7.320911 7.317179 3.732368 5.577029 5.386035 3.722217 1.422622 2.558829 2.420837 3.830743 0.000000 5.580376 5.579186 2.370442 4.656966 2.906844 2.491649 2.492325 3.809508 1.408285 4.251141 2.835286 0.000000 5.020783 5.018251 3.669745 5.948073 2.994099 1.422659 2.862714 4.329515 2.422656 5.132018 2.450734 1.412154 0.000000 10.180266 10.176818 4.298803 4.880989 7.920246 6.666914 2.543562 1.423155 3.815053 2.447246 3.053593 5.031088 5.283076 0.000000 6.048059 6.044241 4.196044 6.327549 4.397238 2.430656 2.462618 3.833092 2.792309 4.956214 1.399380 2.456666 1.426486 4.451964 0.000000 9.083604 9.082714 1.436210 1.244315 6.211647 6.189804 2.920878 2.545650 2.487211 1.480606 4.339650 3.720402 4.905021 3.824230 5.148510 0.000000 11.140787 11.138910 3.764670 2.884865 8.435628 7.939419 3.806728 2.478477 4.265116 1.419663 5.033503 5.669032 6.533857 2.826211 6.259726 2.478008 0.000000 11.514071 11.510781 5.134373 5.109681 9.166862 8.037941 3.824256 2.460810 4.949987 2.818071 4.458212 6.260306 6.638887 1.405644 5.855650 4.297610 2.439051 0.000000 11.959467 11.956895 4.927848 4.288557 9.402539 8.606222 4.327189 2.859498 5.139568 2.449046 5.290689 6.536337 7.183632 2.454474 6.641191 3.778418 1.404439 1.419783 0.000000 2.785500 2.785471 5.278637 7.483771 1.255956 1.394883 5.292390 6.727622 4.451757 7.297627 4.970556 3.049065 2.530606 7.783843 3.768038 6.696474 8.716554 9.112585 9.534620 0.000000 1.859853 1.859951 6.818540 9.023846 2.461035 2.433456 6.672206 8.131274 5.946479 8.788141 6.149922 4.558046 3.820501 9.095490 4.820593 8.232904 10.207686 10.458759 10.969225 1.541462 0.000000 8.142967 8.138636 4.642757 6.266716 6.413831 4.579482 2.184037 2.811557 3.422644 4.225449 1.093765 3.928831 3.433190 2.756013 2.149378 5.024387 5.222036 4.114520 5.183922 5.899428 6.962115 0.000000 5.200424 5.200673 2.564018 4.700369 2.219844 2.772067 3.469042 4.660024 2.169629 4.843032 3.925609 1.090568 2.190558 5.965887 3.456800 4.000226 6.225711 7.119097 7.237935 2.793272 4.328374 5.019254 0.000000 10.025698 10.021643 4.962796 5.852024 8.010697 6.471314 2.790507 2.187611 4.198978 3.446703 2.749109 5.217454 5.171895 1.094129 4.101472 4.725099 3.920115 2.159410 3.437621 7.702099 8.897597 2.089306 6.242089 0.000000 6.026212 6.021594 5.292704 7.414664 4.906058 2.642399 3.450752 4.719674 3.889108 5.939678 2.163882 3.449817 2.191618 5.111416 1.096802 6.224701 7.188194 6.508668 7.435387 4.035228 4.772442 2.466431 4.367523 4.554309 0.000000 11.646148 11.644833 4.065780 2.535559 8.840068 8.605907 4.658777 3.455039 4.860222 2.163180 5.969136 6.221807 7.234277 3.920332 7.119391 2.639961 1.094541 3.444313 2.186530 9.256198 10.778211 6.248570 6.622210 5.014367 8.096744 0.000000 12.308108 12.304405 6.204932 6.184278 10.083915 8.797965 4.707742 3.448756 5.929078 3.913548 5.115244 7.188231 7.431888 2.167233 6.506261 5.393005 3.430947 1.095479 2.182017 9.943516 11.230939 4.564787 8.095401 2.476718 7.026644 4.353608 0.000000 13.034889 13.032359 5.897454 4.954503 10.457332 9.700060 5.421730 3.954034 6.204940 3.443354 6.364744 7.607495 8.277419 3.444336 7.725048 4.650720 2.173364 2.185807 1.094558 10.617627 12.058972 6.199028 8.276223 4.336089 8.498134 2.530701 2.514762 0.000000 3.862893 3.859375 5.713522 8.000722 3.231424 1.023098 4.770860 6.224763 4.496063 7.157958 3.924075 3.368144 2.073429 6.969485 2.527609 6.977354 8.540129 8.369159 9.077496 2.073024 2.491225 4.592172 3.774346 6.615613 2.289130 9.284397 9.033621 10.170037 0.000000 2.405741 2.405785 7.309073 9.571803 3.378354 2.537266 6.787846 8.255474 6.276986 9.067437 6.047091 4.959307 3.947976 9.079005 4.656866 8.679686 10.476248 10.472158 11.114878 2.236141 1.098960 6.725123 4.953719 8.751146 4.361752 11.136299 11.161599 12.209436 2.136168 0.000000 C15H9Cl2NO3 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 0 0 0 0 313.0713999999998 AuxInfo=1/0/N:18,19,14,17,15,11,12,13,8,7,10,9,21,20,16,1,2,6,5,4,3/E:(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,19.1,20.1/rA:30ClClOO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;;;s7;s3s7;s8;s7;s9;s6s12;s8;s11s13;s3s4s10;s10;s14;s17s18;s5s6;s1s2s20;s11;s12;s14;s15;s17;s18;s19;s6;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7278845 0.0940292 0.0880403 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= 11628 NPrTT= 59119 LenC2= 9322 LenP2D= 29695. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 3.22D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 224 224 225 225 226 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1775.96369485337 -1774.41044836216 1.553246491208 -1775.48825828315 -1.077809920992 -1776.26999547474 -0.781737191595 -1776.28454325969 -0.014547784945 -1776.31852875218 -0.033985492491 -1776.31969495600 -0.001166203817 -1776.32086618404 -0.001171228047 -1776.32107010723 -0.000203923188 -1776.32110197633 -0.000031869095 -1776.32110737222 -0.000005395892 -1776.32126844842 -0.000161076199 -1776.32126817356 0.000000274854 -1776.32126879157 -0.000000618008 -1776.32126904890 -0.000000257329 -1776.32126908425 -0.000000035348 -1776.32126909179 -0.000000007544 -1776.32126909234 -0.000000000551 -1776.32126909240 -0.000000000053 -1776.32126909235 0.000000000051 -1776.32126909 20 1.769730253787e+03 -7.621603953131e+03 2.356226642405e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=454274477. IVT= 200542 IEndB= 200542 NGot= 939524096 MDV= 492602560 LenX= 492602560 LenY= 492542583 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= 29890 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 939523548 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=454083183. 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 1.43D-14 1.08D-09 XBig12= 1.02D+03 2.50D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.43D-14 1.08D-09 XBig12= 1.85D+02 2.34D+00. 90 vectors produced by pass 2 Test12= 1.43D-14 1.08D-09 XBig12= 1.14D+00 1.51D-01. 90 vectors produced by pass 3 Test12= 1.43D-14 1.08D-09 XBig12= 1.08D-03 2.96D-03. 87 vectors produced by pass 4 Test12= 1.43D-14 1.08D-09 XBig12= 4.94D-07 6.01D-05. 23 vectors produced by pass 5 Test12= 1.43D-14 1.08D-09 XBig12= 4.48D-11 6.68D-07. 3 vectors produced by pass 6 Test12= 1.43D-14 1.08D-09 XBig12= 6.46D-15 7.49D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 473 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 227.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 381.182 3.123 197.509 -0.020 0.023 103.744 645.709 1.870 485.154 -0.049 0.117 177.782 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2311.300S 2018-01-27T07:36:19.000+01:00 -100.72472 -100.72470 -18.82941 -18.77508 -18.76683 -14.08556 -10.04875 -10.04369 -10.04230 -9.99717 -9.99061 -9.95662 -9.94942 -9.94783 -9.94225 -9.94115 -9.93817 -9.93545 -9.93327 -9.93241 -9.92883 -9.20324 -9.20322 -7.02982 -7.02981 -7.01533 -7.01531 -7.01442 -7.01440 -1.02557 -0.99354 -0.95662 -0.90479 -0.83704 -0.82119 -0.80223 -0.76512 -0.74338 -0.72112 -0.71402 -0.69919 -0.65768 -0.61974 -0.61105 -0.60340 -0.57125 -0.55038 -0.54959 -0.51688 -0.50336 -0.47948 -0.47499 -0.45448 -0.44145 -0.43885 -0.42629 -0.42479 -0.41880 -0.41366 -0.40777 -0.39484 -0.38811 -0.38696 -0.37588 -0.36194 -0.36153 -0.35707 -0.35469 -0.32841 -0.32526 -0.30868 -0.30240 -0.29974 -0.28654 -0.28250 -0.27877 -0.26521 -0.25544 -0.24182 -0.24029 -0.23861 -0.21650 -0.11144 -0.09834 -0.07909 -0.07672 -0.06416 -0.02685 -0.00668 0.01049 0.01213 0.04903 0.06439 0.06731 0.07773 0.09240 0.10331 0.11038 0.11410 0.12305 0.12717 0.13520 0.14574 0.16564 0.17158 0.18217 0.18854 0.19311 0.20156 0.21117 0.21777 0.22645 0.22731 0.23931 0.24301 0.25182 0.25729 0.26662 0.26825 0.26861 0.27784 0.28331 0.29139 0.29751 0.29860 0.30571 0.31113 0.32017 0.32629 0.32951 0.34251 0.34931 0.35002 0.35417 0.36306 0.36767 0.37140 0.37547 0.38138 0.39263 0.39356 0.39599 0.40552 0.41939 0.42217 0.42875 0.43583 0.45214 0.45813 0.47364 0.49353 0.50188 0.51273 0.51351 0.53087 0.53562 0.54460 0.55175 0.57302 0.57860 0.58377 0.59783 0.60430 0.61469 0.62407 0.62828 0.64962 0.67462 0.67945 0.68208 0.69681 0.70861 0.71614 0.72810 0.74013 0.74381 0.77263 0.78049 0.80056 0.81271 0.83289 0.84886 0.85058 0.86735 0.88424 0.91141 0.92528 0.93352 0.93483 0.94775 0.95894 0.97233 0.97981 0.99799 1.00253 1.00577 1.01802 1.09660 1.10000 1.11880 1.13900 1.14650 1.15443 1.17827 1.21029 1.24795 1.25880 1.29810 1.37924 1.41442 1.43337 1.47866 1.65874 1.69132 1.74946 5.85200 5.86554 5.87564 5.88097 5.88741 5.89706 8.59912 8.66068 22.22769 22.36603 22.42463 22.47399 22.51435 22.53260 22.54541 22.56844 22.57556 22.63762 22.66907 22.70705 22.71811 22.74902 22.77974 31.45537 41.51295 41.52039 41.54980 217.47477 217.53344 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 27 28 29 30 Cl Cl O O O N C C C C C C C C C C C C C C C H H H H H H H H H 0.062842 0.062729 -0.246873 -0.192742 -0.188929 -0.458137 0.281305 0.330529 0.198176 0.063014 -0.354270 -0.498362 0.546466 -0.369444 -0.521719 0.062039 -0.347595 -0.229804 -0.235645 0.374467 -0.744503 0.228489 0.341096 0.226885 0.226344 0.278496 0.235262 0.241740 0.313292 0.314853 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 20 21 Cl Cl O O O N C C C C C C C C C C C C C C C 0.062842 0.062729 -0.246873 -0.192742 -0.188929 -0.144845 0.281305 0.330529 0.198176 0.063014 -0.125782 -0.157265 0.546466 -0.142560 -0.295375 0.062039 -0.069099 0.005457 0.006094 0.374467 -0.429650 0.00000 -9.10254536e-01 -3.77444388e+00 -4.29204110e-03 3.81182289e+02 3.12329488e+00 1.97508762e+02 -1.95905860e-02 2.26705013e-02 1.03743883e+02 -16.1005 -9.5697 -3.1010 0.0023 0.0031 0.0032 1.3975 24.7667 35.0631 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 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|A|A|A|A|A|A|A|A|A|A|A|A -15.1194 24.6304 35.0232 65.0086 84.8396 95.4967 132.3089 151.6693 180.6632 190.5250 220.5036 240.3930 268.1409 297.5064 304.4160 349.6047 365.9161 405.7442 425.5515 428.3087 450.6795 484.0012 524.2314 567.4695 601.5278 607.3007 622.8268 643.2739 644.4132 663.1024 681.0673 705.6123 715.6328 728.3217 753.9279 770.6093 773.5734 785.8803 816.1607 816.3781 889.9531 926.4632 936.1976 940.1287 941.7896 979.4371 985.7432 995.2783 1006.4085 1049.0462 1091.1998 1117.2839 1145.8458 1171.4409 1180.4378 1181.6477 1211.6851 1242.5064 1262.6787 1276.6221 1277.5674 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