Gaussian 09 GINC-KIMIK2064 CBGUSER 000212226 EM64L-G09RevD.01 18-Nov-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 287.0572999999998 0 1 AuxInfo=1/0/N:19,16,17,18,14,9,10,15,7,11,12,8,13,1,2,6,5,4,3/E:(2,3)(6,7)(10,11)(14,15)/CRV:1.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.2,18.1/rA:33ClClOO1NN2C3C3C3C3C3C3C3CC3CCC3C3HHHHHHHHHHHHHH/rB:;;;;s5;;s3;s7;s7;s1s8s9;s2s8s10;s4s5s7;s3;s6;s15;s15;s14;s18;s9;s10;s14;s14;s5;s16;s16;s16;s17;s17;s17;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11315.inp" -scrdir="/scratch/" chk=000212226.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 000212226 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 35 35 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R33 1 2 3 3 4 5 5 5 6 7 7 7 8 8 9 9 10 10 14 14 14 15 15 16 16 16 17 17 17 18 18 19 19 11 12 8 14 13 6 13 24 15 9 10 13 11 12 11 20 12 21 18 22 23 16 17 25 26 27 28 29 30 19 31 32 33 1.7073 1.7078 1.3753 1.4727 1.2049 1.3776 1.4184 1.0242 1.3043 1.4005 1.4003 1.5099 1.4063 1.4063 1.3965 1.0938 1.3962 1.0927 1.4958 1.105 1.105 1.4989 1.5002 1.0984 1.0985 1.1043 1.0988 1.0993 1.0988 1.3297 1.0963 1.0818 1.0802 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A53 8 6 6 13 5 9 9 10 3 3 11 7 7 11 7 7 12 1 1 8 2 2 8 4 4 5 3 3 3 18 18 22 6 6 16 15 15 15 25 25 26 15 15 15 28 28 29 14 14 19 18 18 32 3 5 5 5 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 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 14 13 24 24 15 10 13 13 11 12 12 11 20 20 12 21 21 8 9 9 8 10 10 5 7 7 18 22 23 22 23 23 16 17 17 25 26 27 26 27 27 28 29 30 29 30 30 19 31 31 32 33 33 114.4504 118.0287 121.5855 120.3775 121.4918 121.4031 118.664 119.8833 120.3086 120.002 119.4635 119.0241 120.6204 120.3516 119.0238 120.756 120.2153 118.8592 120.6129 120.5263 118.8479 120.6089 120.5426 125.3432 123.9929 110.6625 103.0118 107.9813 108.2053 113.0225 112.9918 111.0881 115.837 127.2486 116.9144 111.0565 111.0415 112.1365 108.3351 107.0381 107.0223 111.7384 112.1096 111.7091 106.345 108.2607 106.3576 123.0513 113.9205 123.0282 122.8227 124.3193 112.858 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 8 8 8 13 24 6 6 24 24 5 5 10 10 13 13 9 9 13 13 9 9 10 10 3 3 12 12 3 3 11 11 7 7 20 20 7 7 21 21 3 3 22 22 23 23 6 6 6 17 17 17 6 6 6 16 16 16 14 14 31 31 3 3 3 3 3 5 5 5 5 5 5 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 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 18 18 18 18 8 8 14 14 14 6 6 13 13 13 13 15 15 9 9 9 9 10 10 10 10 13 13 13 13 11 11 11 11 12 12 12 12 11 11 11 11 12 12 12 12 18 18 18 18 18 18 16 16 16 16 16 16 17 17 17 17 17 17 19 19 19 19 11 12 18 22 23 15 15 4 7 4 7 16 17 11 20 11 20 12 21 12 21 4 5 4 5 1 9 1 9 2 10 2 10 1 8 1 8 2 8 2 8 19 31 19 31 19 31 25 26 27 25 26 27 28 29 30 28 29 30 32 33 32 33 -91.5986 93.8902 179.3072 -60.8902 59.4383 178.8956 -0.0608 -0.8214 179.5866 178.1482 -1.4438 179.8251 -0.1326 0.6217 -178.6578 178.0581 -1.2215 -0.5438 178.6489 -177.9493 1.2434 -69.8253 109.7733 107.651 -72.7504 6.3918 -173.1497 -179.0675 1.3909 -6.4727 173.2461 178.9697 -1.3116 179.4221 -1.0445 -1.2964 178.2371 -179.3982 0.888 1.4046 -178.3092 179.7721 -0.2389 63.5111 -116.4998 -63.7164 116.2726 -119.8294 119.5553 -0.1218 60.1328 -60.4824 179.8404 -60.1519 -179.4265 61.3029 119.8907 0.6161 -118.6544 179.9833 0.004 -0.0047 -179.9841 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 159 198 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 33 33 33 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= 11325 NPrTT= 56384 LenC2= 9163 LenP2D= 28226. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 4.32D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Using GEDIIS/GDIIS optimizer. local minimum Step number 37 out of a maximum of 159 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00029 0.00113 0.00226 0.00543 0.00593 0.00784 0.01208 0.01377 0.01515 0.01618 0.01701 0.01839 0.01904 0.02070 0.02088 0.02122 0.02141 0.02263 0.02428 0.02734 0.03211 0.03443 0.04488 0.05500 0.06706 0.06941 0.07110 0.07241 0.07327 0.07455 0.11423 0.12724 0.13925 0.15015 0.15586 0.15960 0.15977 0.15998 0.16019 0.16042 0.16064 0.16166 0.16408 0.16929 0.18316 0.21462 0.22382 0.22882 0.23046 0.23476 0.23744 0.24258 0.24661 0.24818 0.24959 0.25095 0.25340 0.26769 0.28776 0.29787 0.30744 0.32307 0.32603 0.33020 0.33210 0.33253 0.33521 0.33762 0.33825 0.33850 0.33937 0.33991 0.34201 0.34404 0.34515 0.34701 0.35062 0.35850 0.36313 0.36404 0.41123 0.41867 0.43867 0.43949 0.44623 0.45412 0.46674 0.47719 0.49563 0.51526 0.60499 0.69986 0.93518 RFO step: Lambda=-3.71046425D-09. 1 2 3 0.00281728 0.00000565 0.00000000 0.00000240 0.00000000 0.00000000 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 R33 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 A53 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 3.43609 3.42913 2.62960 2.85021 2.38007 2.63959 2.65136 1.94207 2.49083 2.67746 2.68018 2.85828 2.68851 2.68259 2.64728 2.06681 2.65669 2.06810 2.83774 2.08975 2.09374 2.85386 2.87973 2.09279 2.09278 2.08027 2.09578 2.08051 2.09613 2.56145 2.07441 2.06975 2.07330 2.03101 2.09123 2.11298 2.07620 2.04972 2.08494 2.03520 2.16236 2.14211 2.10479 2.03274 2.08873 2.07116 2.12304 2.08635 2.12627 2.06959 2.06925 2.07647 2.13715 2.07021 2.07676 2.13614 2.16422 2.12382 1.99491 1.87506 1.88531 1.89005 1.95568 1.93879 1.91657 2.03123 2.18315 2.06881 1.93551 1.93462 1.92150 1.86686 1.90207 1.90205 1.95236 1.93051 1.94998 1.87427 1.87918 1.87388 2.15906 2.01479 2.10912 2.11985 2.12498 2.03835 -1.37457 1.86067 2.76206 -1.40818 0.66659 3.09076 0.02998 -0.08158 3.08325 2.98090 -0.13745 3.13560 -0.00387 0.02272 -3.09515 3.12590 0.00803 -0.02914 3.06427 -3.12936 -0.03595 -0.35835 2.76060 2.74294 -0.42129 0.05659 -3.05796 3.10815 -0.00640 -0.07457 3.05327 -3.12818 -0.00034 -3.11926 -0.00482 -0.00213 3.11231 -3.13728 0.01812 0.05093 -3.07686 2.17221 -0.99152 0.10413 -3.05961 -2.04676 1.07269 -2.10595 2.10629 0.00047 1.03366 -1.03728 3.14008 -1.04426 -3.13278 1.06395 2.09951 0.01098 -2.07547 3.09902 -0.04103 -0.01928 3.12385 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00000 0.00000 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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 0.00000 0.00000 -0.00011 0.00007 0.00007 -0.00007 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00003 -0.00005 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00039 0.00003 0.00003 -0.00007 -0.00002 0.00007 0.00009 -0.00016 -0.00040 0.00035 0.00006 -0.00005 0.00006 -0.00001 -0.00004 -0.00006 0.00009 -0.00012 0.00014 -0.00002 0.00001 0.00001 -0.00001 0.00005 0.00003 -0.00009 -0.00004 0.00019 -0.00013 0.00000 0.00001 -0.00003 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00002 -0.00370 -0.00392 0.00196 0.00205 0.00204 -0.00051 -0.00040 -0.00023 -0.00015 -0.00034 -0.00026 -0.00006 -0.00012 0.00006 -0.00010 0.00009 -0.00007 0.00014 -0.00001 0.00010 -0.00005 -0.00129 -0.00137 -0.00125 -0.00133 0.00041 0.00006 0.00065 0.00029 0.00014 0.00011 -0.00005 -0.00008 -0.00064 -0.00029 -0.00047 -0.00012 -0.00016 -0.00013 -0.00001 0.00002 0.00056 0.00056 0.00035 0.00035 0.00038 0.00038 -0.00005 -0.00004 -0.00005 0.00001 0.00002 0.00002 0.00022 0.00022 0.00021 0.00015 0.00015 0.00014 -0.00001 0.00001 -0.00001 0.00001 -0.00003 -0.00002 0.00000 -0.00003 0.00002 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00003 -0.00002 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00003 -0.00004 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00004 -0.00001 0.00000 -0.00001 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 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-0.00003 -0.00003 0.00006 -0.00012 0.00015 -0.00003 0.00001 0.00002 -0.00002 0.00005 0.00001 -0.00006 0.00000 0.00018 -0.00013 -0.00001 0.00001 -0.00006 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00002 -0.00001 0.00000 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00004 -0.00362 -0.00385 0.00167 0.00177 0.00173 -0.00046 -0.00047 -0.00019 -0.00009 -0.00018 -0.00009 -0.00010 -0.00012 0.00007 -0.00010 0.00011 -0.00007 0.00013 0.00000 0.00009 -0.00004 -0.00108 -0.00117 -0.00104 -0.00113 0.00044 0.00006 0.00068 0.00029 0.00016 0.00011 -0.00003 -0.00008 -0.00068 -0.00030 -0.00050 -0.00011 -0.00018 -0.00013 -0.00005 0.00000 0.00057 0.00060 0.00035 0.00038 0.00042 0.00045 -0.00001 0.00001 -0.00001 0.00001 0.00003 0.00001 0.00044 0.00044 0.00043 0.00042 0.00041 0.00041 0.00004 0.00001 0.00001 -0.00002 3.43596 3.42918 2.62967 2.85011 2.38009 2.63960 2.65134 1.94208 2.49084 2.67746 2.68018 2.85828 2.68848 2.68255 2.64731 2.06680 2.65670 2.06810 2.83774 2.08977 2.09380 2.85386 2.87974 2.09280 2.09278 2.08027 2.09577 2.08050 2.09613 2.56145 2.07441 2.06975 2.07330 2.03062 2.09127 2.11300 2.07614 2.04970 2.08500 2.03526 2.16223 2.14170 2.10515 2.03281 2.08868 2.07122 2.12304 2.08632 2.12624 2.06965 2.06914 2.07662 2.13712 2.07022 2.07677 2.13611 2.16427 2.12383 1.99484 1.87507 1.88549 1.88992 1.95567 1.93880 1.91651 2.03122 2.18315 2.06882 1.93551 1.93462 1.92150 1.86685 1.90207 1.90207 1.95234 1.93050 1.94998 1.87429 1.87918 1.87388 2.15906 2.01479 2.10912 2.11983 2.12496 2.03840 -1.37819 1.85682 2.76373 -1.40641 0.66832 3.09030 0.02952 -0.08177 3.08316 2.98072 -0.13754 3.13549 -0.00399 0.02279 -3.09525 3.12600 0.00797 -0.02901 3.06427 -3.12927 -0.03599 -0.35944 2.75942 2.74190 -0.42242 0.05703 -3.05790 3.10882 -0.00611 -0.07441 3.05338 -3.12821 -0.00042 -3.11994 -0.00512 -0.00262 3.11220 -3.13746 0.01799 0.05088 -3.07686 2.17279 -0.99092 0.10448 -3.05923 -2.04633 1.07314 -2.10597 2.10630 0.00046 1.03366 -1.03726 3.14009 -1.04382 -3.13235 1.06438 2.09992 0.01139 -2.07506 3.09905 -0.04102 -0.01928 3.12384 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000003 0.009080 0.002817 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.857031e-08 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 R33 1 2 3 3 4 5 5 5 6 7 7 7 8 8 9 9 10 10 14 14 14 15 15 16 16 16 17 17 17 18 18 19 19 11 12 8 14 13 6 13 24 15 9 10 13 11 12 11 20 12 21 18 22 23 16 17 25 26 27 28 29 30 19 31 32 33 1.8183 1.8146 1.3915 1.5083 1.2595 1.3968 1.403 1.0277 1.3181 1.4169 1.4183 1.5125 1.4227 1.4196 1.4009 1.0937 1.4059 1.0944 1.5017 1.1058 1.108 1.5102 1.5239 1.1075 1.1074 1.1008 1.109 1.101 1.1092 1.3555 1.0977 1.0953 1.0971 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 8 6 6 13 5 9 9 10 3 3 11 7 7 11 7 7 12 1 1 8 2 2 8 4 4 5 3 3 3 18 18 22 6 6 16 15 15 15 25 25 26 15 15 15 28 28 29 14 14 19 18 18 32 3 5 5 5 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 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 14 13 24 24 15 10 13 13 11 12 12 11 20 20 12 21 21 8 9 9 8 10 10 5 7 7 18 22 23 22 23 23 16 17 17 25 26 27 26 27 27 28 29 30 29 30 30 19 31 31 32 33 33 116.3683 119.8187 121.0647 118.9575 117.4401 119.4583 116.6081 123.894 122.7339 120.5954 116.4674 119.6752 118.6689 121.6415 119.5391 121.8262 118.5787 118.5596 118.973 122.4497 118.6144 118.9894 122.3916 124.0007 121.6858 114.2997 107.4333 108.0203 108.2917 112.052 111.0842 109.8115 116.3808 125.0852 118.5339 110.8964 110.8458 110.094 106.9632 108.9805 108.9794 111.862 110.6101 111.7255 107.388 107.6688 107.3652 123.7051 115.4388 120.8438 121.4583 121.7525 116.7891 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 8 8 8 13 24 6 6 24 24 5 5 10 10 13 13 9 9 13 13 9 9 10 10 3 3 12 12 3 3 11 11 7 7 20 20 7 7 21 21 3 3 22 22 23 23 6 6 6 17 17 17 6 6 6 16 16 16 14 14 31 3 3 3 3 3 5 5 5 5 5 5 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 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 18 18 18 8 8 14 14 14 6 6 13 13 13 13 15 15 9 9 9 9 10 10 10 10 13 13 13 13 11 11 11 11 12 12 12 12 11 11 11 11 12 12 12 12 18 18 18 18 18 18 16 16 16 16 16 16 17 17 17 17 17 17 19 19 19 11 12 18 22 23 15 15 4 7 4 7 16 17 11 20 11 20 12 21 12 21 4 5 4 5 1 9 1 9 2 10 2 10 1 8 1 8 2 8 2 8 19 31 19 31 19 31 25 26 27 25 26 27 28 29 30 28 29 30 32 33 32 -78.7569 106.6087 158.2544 -80.6828 38.193 177.0875 1.7179 -4.6741 176.6575 170.7931 -7.8754 179.6564 -0.2216 1.3016 -177.3388 179.1007 0.4602 -1.6697 175.5697 -179.2989 -2.0596 -20.5321 158.1706 157.1591 -24.1381 3.2425 -175.208 178.0837 -0.3668 -4.2726 174.9393 -179.2315 -0.0196 -178.7207 -0.2763 -0.1219 178.3225 -179.7528 1.0381 2.9181 -176.291 124.4586 -56.8102 5.966 -175.3028 -117.2705 61.4607 -120.6622 120.6818 0.0269 59.2241 -59.4319 179.9132 -59.8316 -179.4953 60.9599 120.2928 0.6291 -118.9157 177.5606 -2.3511 -1.1049 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 287.0572999999998 AuxInfo=1/0/N:19,16,17,18,14,9,10,15,7,11,12,8,13,1,2,6,5,4,3/E:(2,3)(6,7)(10,11)(14,15)/CRV:1.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.2,18.1/rA:33ClClOO1NN2C3C3C3C3C3C3C3CC3CCC3C3HHHHHHHHHHHHHH/rB:;;;;s5;;s3;s7;s7;s1s8s9;s2s8s10;s4s5s7;s3;s6;s15;s15;s14;s18;s9;s10;s14;s14;s5;s16;s16;s16;s17;s17;s17;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.360033 0.000000 2.944323 2.937768 0.000000 5.706491 6.023579 6.375266 0.000000 6.001238 5.632813 6.369487 2.332573 0.000000 7.228697 6.887160 7.737804 2.772625 1.377622 0.000000 3.991532 3.991633 4.161496 2.401243 2.408940 3.696347 0.000000 2.685195 2.685519 1.375337 5.050769 5.008944 6.372329 2.790336 0.000000 2.700610 4.515179 3.686064 3.132754 3.401279 4.629404 1.400457 2.433647 0.000000 4.514892 2.700821 3.683614 3.392497 3.100532 4.385439 1.400268 2.433663 2.442463 0.000000 1.707329 3.992194 2.412731 4.435506 4.597854 5.901837 2.410198 1.406273 1.396452 2.807753 0.000000 3.991830 1.707844 2.409041 4.621011 4.381470 5.713657 2.409829 1.406298 2.807531 1.396218 2.429147 0.000000 5.201407 5.217966 5.668700 1.204922 1.418378 2.397093 1.509903 4.299487 2.503931 2.519397 3.785832 3.795744 0.000000 3.475180 3.507416 1.472742 7.371447 6.967322 8.341203 5.026096 2.395259 4.524105 4.535235 3.259296 3.275368 6.514447 0.000000 8.148626 7.602779 8.594459 4.076491 2.340165 1.304320 4.748128 7.261011 5.654278 5.296167 6.852748 6.562395 3.607956 9.032771 0.000000 9.462956 8.988596 10.026458 4.936430 3.679218 2.377370 6.061990 8.676917 6.947169 6.653649 8.212074 7.966935 4.764072 10.512235 1.498868 0.000000 8.259030 7.445674 8.507708 5.109907 2.932068 2.514092 5.125504 7.261528 5.978169 5.469277 6.988073 6.561171 4.348912 8.709989 1.500217 2.555968 0.000000 4.340220 4.375642 2.323448 8.649982 8.409820 9.786910 6.364784 3.605440 5.808150 5.820145 4.461265 4.477225 7.871189 1.495810 10.508671 11.984215 10.194255 0.000000 5.342723 5.388583 3.607697 9.838152 9.421911 10.790377 7.508054 4.814506 6.939773 6.955768 5.609584 5.629894 8.999119 2.484968 11.417802 12.908903 10.968717 1.329695 0.000000 2.867289 5.608924 4.572189 3.085726 3.588062 4.618669 2.172156 3.426102 1.093835 3.432933 2.165698 3.901257 2.709250 5.347744 5.652510 6.828386 6.102561 6.587935 7.677674 0.000000 5.607517 2.864505 4.566327 3.541862 3.068823 4.177383 2.172493 3.424134 3.432842 1.092722 3.900378 2.163114 2.736603 5.362077 5.001585 6.290872 5.188723 6.604142 7.700762 4.335566 0.000000 4.282181 2.973091 2.096371 7.400412 6.719391 8.075364 5.006659 2.659158 4.781726 4.305184 3.709556 3.075813 6.442843 1.105003 8.660433 10.153518 8.214100 2.179755 2.881779 5.695303 4.972530 0.000000 2.922013 4.309655 2.099238 7.298159 6.816542 8.165154 4.993921 2.651736 4.278835 4.783185 3.045175 3.718203 6.424508 1.104983 8.818973 10.289291 8.469823 2.179365 2.882570 4.940955 5.701070 1.822269 0.000000 5.848898 5.231332 6.021357 3.227586 1.024232 2.103564 2.525338 4.716797 3.448005 2.961019 4.441887 4.078102 2.128413 6.429363 2.606478 4.088037 2.625076 7.902754 8.827147 3.788162 2.970029 6.078841 6.260128 0.000000 10.265610 9.266462 10.581877 5.658875 4.334310 3.112452 6.702047 9.253286 7.708270 7.107791 8.925105 8.415109 5.454620 11.045914 2.153190 1.098432 2.844791 12.507727 13.413058 7.698417 6.596212 10.597918 10.897117 4.648950 0.000000 9.814953 9.750454 10.596302 5.637496 4.334323 3.110713 6.699520 9.258339 7.433510 7.394429 8.693216 8.660380 5.445625 10.997048 2.153030 1.098468 2.847132 12.484352 13.357438 7.202756 7.133586 10.664015 10.675624 4.651086 1.781097 0.000000 9.535527 9.238401 10.206429 4.573679 3.864993 2.488015 6.104391 8.835859 6.972090 6.787153 8.303350 8.149581 4.675967 10.827766 2.171063 1.104308 3.507387 12.274288 13.273122 6.776854 6.437822 10.547991 10.625530 4.505279 1.771126 1.770975 0.000000 7.626693 7.355130 8.081776 5.202235 2.984464 2.887344 4.928844 6.874957 5.560779 5.391021 6.501822 6.358916 4.340566 8.174801 2.163101 3.297444 1.098779 9.665924 10.384667 5.620501 5.320592 7.732980 7.819395 2.489933 3.791326 3.352090 4.177210 0.000000 9.287652 8.419645 9.545870 6.103086 4.002129 3.396891 6.224722 8.323043 7.057434 6.542006 8.057084 7.612957 5.411818 9.678865 2.168110 2.611925 1.099344 11.158551 11.876404 7.141667 6.211891 9.140823 9.418822 3.721719 2.642946 2.639838 3.699870 1.759474 0.000000 8.213892 6.718598 8.080861 5.233109 2.996338 2.893308 4.947266 6.885840 5.937639 5.007615 6.824933 6.038649 4.362964 8.259158 2.162723 3.289328 1.098759 9.714657 10.474773 6.255514 4.591405 7.660901 8.137487 2.503509 3.336596 3.786610 4.169871 1.780780 1.759603 0.000000 4.415465 4.438866 2.312768 8.632438 8.671271 10.043023 6.469956 3.687978 5.909404 5.917380 4.554018 4.564347 7.974101 2.183810 10.866642 12.313915 10.685874 1.096267 2.135166 6.686225 6.696139 2.928578 2.926999 8.274107 12.845884 12.868828 12.515762 10.217947 11.691057 10.207199 0.000000 6.145479 6.190462 4.436971 10.766433 10.447284 11.820116 8.469093 5.724052 7.879280 7.895207 6.519966 6.539608 9.971050 3.484429 12.472428 13.961432 12.039714 2.120822 1.081825 8.601035 8.624287 3.900034 3.900338 9.875727 14.461862 14.422778 14.306211 11.464493 12.949976 11.532174 2.513632 0.000000 5.659513 5.712042 4.140545 10.073588 9.420515 10.764196 7.702024 5.170270 7.158033 7.176805 5.901012 5.924553 9.150466 2.778140 11.282241 12.778148 10.706155 2.134118 1.080176 7.869743 7.897587 2.929853 2.931749 8.737264 13.267096 13.166872 13.222593 10.070566 11.554853 10.219929 3.116573 1.801383 0.000000 0.5490509 0.1285376 0.1186392 -14.03218 -10.01417 -9.98635 -9.97895 -9.97839 -9.96319 -9.95437 -9.93930 -9.93520 -9.93362 -9.91591 -9.91165 -9.89572 -9.89499 -9.20573 -9.20479 -7.03119 -7.03025 -7.01770 -7.01676 -7.01668 -7.01572 -0.99418 -0.99211 -0.93330 -0.85405 -0.83800 -0.79957 -0.77802 -0.73784 -0.70547 -0.68665 -0.68488 -0.65159 -0.63519 -0.58998 -0.57393 -0.55044 -0.54281 -0.51973 -0.49672 -0.48170 -0.47402 -0.45311 -0.43047 -0.42689 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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 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 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 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 N 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 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 0.74382 1.22404 0.97451 1.00947 1.09147 0.91974 1.79723 1.79634 1.79534 0.22703 0.22755 0.22761 0.86141 0.84539 0.83288 0.79446 0.80178 0.78817 0.74382 1.22404 0.97450 1.00949 1.09125 0.91993 1.80031 1.79188 1.79673 0.22681 0.22781 0.22762 0.90041 0.78976 0.84912 0.85796 0.71255 0.81702 1.13229 0.85940 0.93989 0.91419 1.01212 1.23764 1.20005 0.21636 0.38596 0.37608 1.13247 0.85919 0.97904 0.82917 1.29211 1.07781 1.03382 0.37752 0.25050 0.31909 1.15924 0.83105 0.83622 0.72328 0.91041 1.04301 1.12941 0.11199 0.26239 0.41074 1.15986 0.83015 0.90282 0.73960 0.84523 1.08758 0.95631 -0.05603 0.21540 0.24344 1.17430 0.81389 0.75421 0.42983 0.91233 0.86821 0.84734 -0.09186 -0.04430 0.01748 1.17431 0.81387 0.76489 0.22272 0.79243 0.89773 0.88603 -0.02768 -0.07413 -0.02546 1.17433 0.81397 0.74905 0.54386 0.90028 0.88123 0.85370 0.08306 0.20643 0.20106 1.17432 0.81398 0.74775 0.53353 0.90804 0.87340 0.85847 0.12008 0.18156 0.20525 1.17432 0.81385 0.74667 0.65976 0.92050 0.85492 0.84150 0.07508 0.08940 0.14390 1.17432 0.81385 0.74611 0.66253 0.94110 0.83108 0.84426 0.07718 0.09837 0.12587 1.17444 0.81396 0.78934 0.23615 0.91395 0.83250 0.78028 0.13072 0.07211 0.13493 1.17442 0.81409 0.75217 0.64850 0.89468 0.86210 0.84003 0.08311 0.13442 0.11935 1.17440 0.81427 0.77133 0.31349 0.90963 0.84633 0.79962 -0.06080 0.10332 0.16946 1.17419 0.81430 0.72798 0.70652 0.86888 0.94185 0.93013 0.13609 0.24816 0.22144 1.17415 0.81434 0.72532 0.69758 0.93843 0.89909 0.91742 0.25642 0.17306 0.19858 1.17446 0.81415 0.76724 0.43688 0.88780 0.83919 0.86709 -0.02134 0.16446 0.15152 1.17438 0.81431 0.75353 0.56011 0.94603 0.83570 0.86237 0.18767 0.21900 0.21060 0.50951 0.21278 0.51112 0.21109 0.51298 0.25456 0.51269 0.25397 0.49462 0.19476 0.51048 0.26207 0.51047 0.26188 0.50554 0.22840 0.50811 0.25062 0.50904 0.23185 0.50805 0.25078 0.50911 0.23191 0.51830 0.25313 0.52015 0.26058 0.7828 -5.5194 4.0437 6.8868 -116.5755 -127.0863 -125.2893 -12.7066 5.5279 0.2259 6.4082 -4.1026 -2.3056 -12.7066 5.5279 0.2259 113.5472 5.8675 13.8289 29.1892 -83.0798 63.1633 32.1837 -2.7480 19.7449 15.8217 -8720.5051 -1467.9493 -997.4996 -124.0124 69.5951 -3.8393 -97.4683 -49.0217 -114.9790 -1844.9570 -1766.4844 -404.9937 -121.4159 -3.3890 6.7683 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 0 0 0 287.0572999999998 AuxInfo=1/0/N:19,16,17,18,14,9,10,15,7,11,12,8,13,1,2,6,5,4,3/E:(2,3)(6,7)(10,11)(14,15)/CRV:1.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.2,18.1/rA:33ClClOO1NN2C3C3C3C3C3C3C3CC3CCC3C3HHHHHHHHHHHHHH/rB:;;;;s5;;s3;s7;s7;s1s8s9;s2s8s10;s4s5s7;s3;s6;s15;s15;s14;s18;s9;s10;s14;s14;s5;s16;s16;s16;s17;s17;s17;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.573388 0.000000 3.075130 3.024557 0.000000 5.386283 6.458798 6.466334 0.000000 6.465333 5.493243 6.526722 2.351838 0.000000 7.658587 6.807867 7.909264 2.808435 1.396813 0.000000 4.106142 4.106912 4.255072 2.423903 2.450072 3.755418 0.000000 2.793515 2.788432 1.391522 5.110758 5.162153 6.537852 2.865870 0.000000 2.781444 4.623002 3.753883 2.845913 3.697332 4.890532 1.416853 2.474933 0.000000 4.625903 2.782456 3.738521 3.694798 2.927915 4.302419 1.418291 2.475850 2.448578 0.000000 1.818302 4.093773 2.470104 4.236041 4.862181 6.147700 2.436241 1.422697 1.400882 2.808102 0.000000 4.095831 1.814620 2.441785 4.844149 4.317269 5.701020 2.440096 1.419567 2.808447 1.405860 2.416501 0.000000 5.263158 5.367024 5.764870 1.259479 1.403039 2.422528 1.512536 4.376244 2.492973 2.586872 3.791306 3.856779 0.000000 3.427726 3.854194 1.508264 7.341413 7.343088 8.725779 5.159416 2.464853 4.557114 4.712960 3.261999 3.466042 6.637319 0.000000 8.760149 7.246782 8.723988 4.119311 2.320624 1.318088 4.767388 7.392951 5.998418 5.035725 7.171468 6.402117 3.604808 9.482838 0.000000 10.046864 8.730073 10.187327 5.054425 3.695011 2.405622 6.130456 8.840561 7.287300 6.500100 8.531022 7.881833 4.827262 10.958041 1.510198 0.000000 9.018931 6.637271 8.506337 5.074778 2.837701 2.523620 5.020864 7.272886 6.346042 4.893146 7.321834 6.125101 4.238820 9.173808 1.523885 2.607979 0.000000 4.037729 4.938019 2.426309 8.584043 8.749887 10.131311 6.480024 3.682646 5.751132 6.057699 4.371562 4.756391 7.966867 1.501666 10.926039 12.396636 10.636578 0.000000 5.381027 5.528164 3.535425 9.819796 9.805661 11.197150 7.632192 4.825280 7.008922 7.065857 5.651938 5.714617 9.127320 2.520178 11.904605 13.396190 11.483206 1.355462 0.000000 2.930622 5.716097 4.648716 2.502661 3.986342 4.967964 2.165761 3.469840 1.093707 3.431927 2.183164 3.901727 2.648295 5.351415 6.174867 7.323671 6.744056 6.452658 7.751263 0.000000 5.717761 2.878476 4.593665 4.058806 2.689996 3.952423 2.201428 3.448901 3.452817 1.094389 3.900748 2.155485 2.857770 5.557987 4.460027 5.928236 4.130798 6.898422 7.805792 4.351135 0.000000 4.377485 3.468680 2.128311 7.681936 7.345531 8.727942 5.387127 2.885944 5.037933 4.728202 3.892391 3.478851 6.836794 1.105847 9.348495 10.845011 8.868943 2.173671 2.673341 5.918878 5.420095 0.000000 2.849146 4.490971 2.133403 6.916942 7.095361 8.438292 4.918033 2.592353 4.140205 4.747322 2.922254 3.715971 6.314447 1.107962 9.248266 10.686647 9.041410 2.163249 3.231683 4.788757 5.682687 1.811355 0.000000 6.579463 4.828577 6.209200 3.246235 1.027698 2.118657 2.572709 4.908410 3.915144 2.566130 4.870730 3.887367 2.102595 6.956323 2.551174 4.053054 2.459782 8.398155 9.359470 4.426967 2.105241 6.818109 6.792192 0.000000 10.770769 9.022973 10.707918 5.806647 4.347268 3.148861 6.757772 9.392704 7.990612 6.973764 9.190718 8.337904 5.521525 11.552642 2.168003 1.107458 2.894594 12.974954 13.942755 8.100701 6.275473 11.405654 11.369103 4.606975 0.000000 10.596326 9.310447 10.764433 5.743978 4.349705 3.148427 6.768202 9.426455 7.883149 7.137916 9.111527 8.486269 5.503584 11.415238 2.167361 1.107450 2.895295 12.883455 13.847375 7.898675 6.587432 11.245857 11.090048 4.600907 1.780045 0.000000 9.943243 9.180608 10.379382 4.705816 3.874495 2.478439 6.187296 9.004336 7.220273 6.760947 8.539443 8.164072 4.757346 11.193149 2.152872 1.100833 3.531920 12.599476 13.671147 7.106152 6.316035 11.185198 10.865760 4.471934 1.797589 1.797571 0.000000 8.579606 6.314646 8.062931 5.097492 2.871470 2.892615 4.782641 6.860163 6.023780 4.643178 6.922274 5.778177 4.177899 8.572428 2.193363 3.356140 1.109037 10.059797 10.868643 6.452219 4.005555 8.214052 8.382820 2.299702 3.849086 3.413947 4.203687 0.000000 10.106994 7.510425 9.523842 6.087103 3.912866 3.401766 6.121084 8.320615 7.443614 5.947657 8.409136 7.139154 5.314385 10.156280 2.171516 2.649467 1.100958 11.621330 12.417915 7.826671 5.133530 9.790279 10.040003 3.556179 2.677003 2.671428 3.724190 1.780966 0.000000 8.812853 5.901318 8.007237 5.178318 2.880951 2.897166 4.785355 6.833525 6.181292 4.405819 7.045150 5.577725 4.215061 8.775802 2.191802 3.346312 1.109225 10.197534 11.010869 6.713977 3.487407 8.453140 8.770194 2.330803 3.397378 3.841474 4.195364 1.790836 1.780858 0.000000 3.620968 5.548996 2.715242 8.554537 9.000343 10.355986 6.623145 3.903102 5.726324 6.371675 4.330835 5.139235 8.077938 2.208203 11.250025 12.687312 11.097264 1.097729 2.137289 6.304188 7.286412 3.124545 2.587948 8.764530 13.282296 13.222069 12.800032 10.573572 12.120820 10.669020 0.000000 6.027907 6.494882 4.421180 10.720426 10.814577 12.204802 8.586068 5.753592 7.889978 8.056656 6.505588 6.697932 10.082929 3.519269 12.943832 14.431082 12.549365 2.141596 1.095265 8.578465 8.810064 3.766161 4.151661 10.398771 14.974344 14.901118 14.679602 11.949978 13.491326 12.061892 2.489941 0.000000 6.021543 5.305859 3.876059 10.058820 9.794519 11.182429 7.780491 5.066796 7.319193 7.080579 6.034134 5.738550 9.259624 2.784515 11.782205 13.285405 11.229625 2.146208 1.097143 8.134788 7.715828 2.475699 3.535341 9.247496 13.807422 13.685244 13.644069 10.572972 12.108572 10.751795 3.121713 1.867224 0.000000 0.5799270 0.1272850 0.1079716 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= 218 218 218 218 218 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 11325 NPrTT= 56384 LenC2= 9045 LenP2D= 27889. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 4.34D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 219 219 219 219 219 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1682.20704227994 -1682.03686094256 0.170181337378 -1682.41870903346 -0.381848090902 -1682.45743186459 -0.038722831125 -1682.58533796694 -0.127906102357 -1682.59798885714 -0.012650890201 -1682.60014441123 -0.002155554083 -1682.60047851608 -0.000334104849 -1682.60050998879 -0.000031472711 -1682.60050187763 0.000008111157 -1682.60049822407 0.000003653556 -1682.60050247753 -0.000004253454 -1682.60050251285 -0.000000035323 -1682.60050257083 -0.000000057983 -1682.60050257211 -0.000000001274 -1682.60050257238 -0.000000000275 -1682.60050257241 -0.000000000030 -1682.60050257241 0.000000000002 -1682.60050257 18 1.677536952180e+03 -7.152137222609e+03 2.198124212910e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675772. IVT= 185692 IEndB= 185692 NGot= 402653184 MDV= 24466233 LenX= 24466233 LenY= 24411036 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.07979320e-01 -2.17149826e+00 1.59092970e+00 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 17 17 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.028089279 0.029823378 0.029954493 -0.020550753 -0.036489445 -0.028613563 -0.005198679 0.003978909 -0.004911324 0.029985552 0.058912989 -0.030192383 0.001342804 0.001221266 -0.002012052 0.005268515 0.010390741 -0.006670701 0.009361708 0.002645804 0.000043348 0.003641090 0.002353552 -0.003903197 0.002504578 0.006602597 0.004258873 0.005373799 -0.006087056 -0.002575244 0.023558525 -0.019686271 -0.021157467 0.016628072 0.026419596 0.019494465 -0.027060184 -0.060846282 0.032202427 0.000198945 0.003189819 -0.003950435 0.007721538 0.002421405 -0.001248168 0.007833711 0.009014248 -0.005153536 -0.003304645 -0.007642278 0.004676680 0.008273621 0.005518592 -0.005439576 -0.021816995 -0.008944013 0.007785563 0.000240478 -0.000075401 -0.000042724 0.000546724 -0.000804683 -0.000524907 -0.000603486 -0.002868012 0.003374072 -0.000530195 -0.002849715 0.003128995 -0.005818838 -0.001810771 0.001218548 0.002971015 -0.006010874 -0.000167901 0.002837588 -0.002410503 0.005601884 -0.004486791 -0.000625285 0.000217905 -0.005541026 0.000989211 0.004131189 0.002821721 0.001179847 -0.000632176 -0.005197819 -0.003624512 -0.003093654 -0.001593882 -0.000449318 0.000359385 -0.009071010 0.003233415 -0.004818170 0.007753597 -0.006670949 0.008659348 0.060846282 0.014517005 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1682.62780026494 -1682.62808449830 -0.000284233359 -1682.62807638427 0.000008114036 -1682.62808835103 -0.000011966764 -1682.62813025202 -0.000041900994 -1682.62812860674 0.000001645280 -1682.62813076574 -0.000002158994 -1682.62813073705 0.000000028691 -1682.62813079546 -0.000000058411 -1682.62813079984 -0.000000004381 -1682.62813080054 -0.000000000699 -1682.62813080056 -0.000000000020 -1682.62813080056 0.000000000001 -1682.62813080 13 1.676401408725e+03 -7.099008909048e+03 2.172261768717e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675772. IVT= 185692 IEndB= 185692 NGot= 402653184 MDV= 24466233 LenX= 24466233 LenY= 24411036 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.720897 -100.720362 -18.798627 -18.745871 -14.069680 -14.041408 -10.017228 -10.000490 -9.990419 -9.989369 -9.968017 -9.961819 -9.950433 -9.947549 -9.937782 -9.924110 -9.919636 -9.910340 -9.903243 -9.199728 -9.199170 -7.025719 -7.025268 -7.011803 -7.011225 -7.011153 -7.010500 -0.978407 -0.970651 -0.923854 -0.836886 -0.807306 -0.798367 -0.769275 -0.735847 -0.707282 -0.690251 -0.686343 -0.655207 -0.636347 -0.593811 -0.573445 -0.551931 -0.543479 -0.517682 -0.496917 -0.480462 -0.465888 -0.451645 -0.440383 -0.424861 -0.421967 -0.412812 -0.408281 -0.405467 -0.397632 -0.389929 -0.383663 -0.369034 -0.368135 -0.360802 -0.356645 -0.348149 -0.338372 -0.336849 -0.328213 -0.316855 -0.310453 -0.287577 -0.285496 -0.281402 -0.259281 -0.240946 -0.240306 -0.236055 -0.231963 -0.215775 -0.212842 -0.095525 -0.070482 -0.057559 -0.046681 -0.042642 -0.009881 0.001674 0.029163 0.053711 0.076711 0.082065 0.094794 0.104390 0.106178 0.112990 0.116620 0.118465 0.127362 0.132398 0.141291 0.141839 0.150337 0.155435 0.161049 0.164900 0.174885 0.188810 0.194420 0.197167 0.208794 0.210974 0.224332 0.227905 0.242842 0.248811 0.253982 0.256323 0.267622 0.276117 0.278144 0.283284 0.290988 0.296530 0.301124 0.303983 0.316824 0.324134 0.326046 0.329680 0.333665 0.348340 0.350850 0.356424 0.361926 0.371991 0.380413 0.386725 0.391396 0.407923 0.413277 0.415967 0.422008 0.423669 0.433237 0.445360 0.456905 0.467708 0.486562 0.506591 0.510028 0.516390 0.524036 0.530066 0.539382 0.562026 0.567397 0.591194 0.612183 0.616011 0.616257 0.636342 0.654703 0.656345 0.668346 0.689551 0.696822 0.702626 0.725655 0.733133 0.760284 0.773131 0.816408 0.837261 0.850959 0.853674 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0.20916 -0.45828 0.68106 -0.14446 -0.00270 -0.29943 -1.96166 1.92334 0.20025 -0.30280 -0.06380 0.00560 -1.06984 -2.20854 0.15442 -0.03658 0.01003 0.07226 -0.00837 0.01406 -0.02019 0.02217 -0.00755 -0.01319 0.01860 0.00407 -0.00633 -0.04569 0.00042 -0.00436 -0.00118 -0.04638 -0.03333 0.00681 0.00655 0.01276 0.06731 0.04387 -0.00033 0.00078 -0.00101 -0.00145 -0.00022 0.00373 0.00050 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 N 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 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 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 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 N 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 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 0.74384 1.22401 0.97486 1.00988 1.09166 0.92688 1.79372 1.79162 1.80191 0.22780 0.22815 0.22770 0.81050 0.78213 0.90900 0.77548 0.73920 0.95911 0.74384 1.22401 0.97480 1.00997 1.09209 0.92517 1.80221 1.78396 1.80110 0.22711 0.22882 0.22784 0.91918 0.68389 0.89797 0.92796 0.60333 0.94355 1.13235 0.85935 0.94456 0.91528 0.98278 1.35424 1.08588 0.19713 0.44417 0.33842 1.13254 0.85915 0.97811 0.85744 1.30428 1.04580 1.01915 0.43058 0.22846 0.36596 1.15921 0.83106 0.83121 0.73979 0.91338 1.00062 1.17197 0.12862 0.19258 0.46928 1.15998 0.83004 0.91051 0.77172 0.81772 1.14370 0.88937 -0.04799 0.20690 0.26270 1.17436 0.81392 0.75417 0.47526 0.90160 0.90484 0.79890 -0.06278 -0.27144 0.19011 1.17437 0.81394 0.76665 0.26049 0.80218 0.90987 0.83648 -0.03456 -0.23442 0.15295 1.17436 0.81396 0.75180 0.56634 0.89697 0.95613 0.76857 0.06911 0.19444 0.20112 1.17434 0.81399 0.74761 0.54665 0.91185 0.91886 0.79749 0.12617 0.10501 0.22202 1.17446 0.81386 0.74048 0.72047 0.87622 0.82654 0.84240 0.04398 -0.04158 0.25893 1.17447 0.81385 0.74021 0.73022 0.93759 0.77087 0.83534 0.06369 -0.00850 0.24110 1.17449 0.81405 0.78919 0.22326 0.89446 0.85048 0.75401 0.11411 0.04487 0.16724 1.17446 0.81409 0.75038 0.67402 0.84932 0.97297 0.75525 0.07528 0.19341 0.09571 1.17446 0.81426 0.77343 0.32748 0.90430 0.85933 0.76696 -0.07176 0.06356 0.20570 1.17421 0.81432 0.72701 0.71593 0.86211 0.94834 0.92077 0.13820 0.25440 0.20669 1.17418 0.81434 0.72335 0.71517 0.93463 0.88211 0.91982 0.26112 0.16322 0.20591 1.17448 0.81418 0.76626 0.43207 0.88475 0.91649 0.77752 -0.03340 0.10325 0.20168 1.17448 0.81430 0.76007 0.57804 0.93834 0.90020 0.76170 0.18257 0.16988 0.26753 0.50303 0.19454 0.51195 0.23944 0.51344 0.25898 0.51054 0.26261 0.49607 0.18812 0.50645 0.26570 0.50648 0.26567 0.50600 0.22767 0.50445 0.25563 0.50824 0.23422 0.50420 0.25720 0.51210 0.24169 0.51220 0.26364 0.51213 0.26812 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 31 32 33 Cl Cl O O N N C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.017444 -0.016810 -0.254157 -0.221456 -0.437714 0.055350 0.321056 0.552041 -0.392786 -0.363974 -0.255757 -0.298841 0.173842 -0.354889 0.182265 -0.761980 -0.793851 -0.037291 -0.547119 0.302425 0.248609 0.227588 0.226852 0.315812 0.227850 0.227854 0.266331 0.239922 0.257536 0.238606 0.246214 0.224165 0.219749 0.00000 3.26266242e-01 -2.13658981e+00 1.15962570e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8293 -5.4307 2.9475 6.2344 -103.9756 -129.5441 -127.1907 -19.5767 -2.5600 -2.9630 16.2612 -9.3073 -6.9539 -19.5767 -2.5600 -2.9630 105.2055 27.0652 -18.3694 20.6168 -81.3538 40.3932 40.2883 15.1892 2.9712 8.4214 -8766.6181 -1972.4274 -371.0172 -168.6096 -24.4603 34.2455 -70.8969 -55.1332 -77.5523 -1991.2956 -1841.7899 -386.4568 -116.4042 -35.0423 22.2529 0 -1682.6281308 5.822E-9 5.645E-6 12.0898279,-6.9197728,-5.170055,-14.5547743,-1.9032922,-2.2029546 C01 [X(C13H14Cl2N2O2)] 0.3262662 -2.1365898 1.1596257 @ 0.000001501 0.000000554 0.000003954 -0.000000673 -0.000001861 -0.000007191 -0.000009613 0.000000612 0.000017408 0.000002502 0.000017354 0.000000937 -0.000002443 0.000008442 0.000001530 -0.000000664 0.000003646 0.000006954 -0.000003195 0.000004848 0.000003032 0.000005482 -0.000005551 -0.000002956 0.000001661 -0.000001997 0.000000883 0.000000321 0.000006145 0.000000844 -0.000001194 0.000005693 0.000000036 0.000001836 0.000005197 0.000002947 0.000003698 -0.000026813 0.000007830 0.000008170 0.000003881 -0.000026789 0.000001046 -0.000001464 0.000001355 0.000000590 0.000002044 -0.000001045 -0.000002617 -0.000004973 0.000002046 0.000000667 0.000005504 0.000004184 -0.000005868 -0.000004698 -0.000002900 -0.000000411 0.000000206 0.000004191 -0.000002092 -0.000002205 -0.000000990 -0.000002158 -0.000002883 -0.000002770 0.000000896 -0.000006907 0.000002036 0.000001204 -0.000000431 -0.000004380 0.000001216 -0.000000252 0.000001117 -0.000001585 -0.000003654 0.000000977 -0.000000952 -0.000000757 0.000003089 -0.000001538 -0.000002660 -0.000002520 -0.000000060 -0.000000120 0.000000101 0.000001736 0.000002099 -0.000003352 -0.000001554 -0.000000344 -0.000001273 0.000000800 0.000000998 -0.000006019 0.000003293 0.000000348 -0.000003266 287.0572999999998 AuxInfo=1/0/N:19,16,17,18,14,9,10,15,7,11,12,8,13,1,2,6,5,4,3/E:(2,3)(6,7)(10,11)(14,15)/CRV:1.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.2,18.1/rA:33ClClOO1NN2C3C3C3C3C3C3C3CC3CCC3C3HHHHHHHHHHHHHH/rB:;;;;s5;;s3;s7;s7;s1s8s9;s2s8s10;s4s5s7;s3;s6;s15;s15;s14;s18;s9;s10;s14;s14;s5;s16;s16;s16;s17;s17;s17;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000212226 EM64L-G09RevD.01 18-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C13H14Cl2N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 287.0572999999998 0 1 AuxInfo=1/0/N:19,16,17,18,14,9,10,15,7,11,12,8,13,1,2,6,5,4,3/E:(2,3)(6,7)(10,11)(14,15)/CRV:1.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.2,18.1/rA:33ClClOO1NN2C3C3C3C3C3C3C3CC3CCC3C3HHHHHHHHHHHHHH/rB:;;;;s5;;s3;s7;s7;s1s8s9;s2s8s10;s4s5s7;s3;s6;s15;s15;s14;s18;s9;s10;s14;s14;s5;s16;s16;s16;s17;s17;s17;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12907.inp" -scrdir="/scratch/" chk=000212226-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 000212226 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 35 35 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000138 0.000034 0.077038 0.029503 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.548356e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1567.7175623656 234 536 234 78 78 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 33 33 33 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 0 0 0 287.0572999999998 AuxInfo=1/0/N:19,16,17,18,14,9,10,15,7,11,12,8,13,1,2,6,5,4,3/E:(2,3)(6,7)(10,11)(14,15)/CRV:1.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.2,18.1/rA:33ClClOO1NN2C3C3C3C3C3C3C3CC3CCC3C3HHHHHHHHHHHHHH/rB:;;;;s5;;s3;s7;s7;s1s8s9;s2s8s10;s4s5s7;s3;s6;s15;s15;s14;s18;s9;s10;s14;s14;s5;s16;s16;s16;s17;s17;s17;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.573389 0.000000 3.075131 3.024557 0.000000 5.386284 6.458798 6.466334 0.000000 6.465333 5.493243 6.526722 2.351838 0.000000 7.658588 6.807867 7.909264 2.808436 1.396814 0.000000 4.106143 4.106912 4.255072 2.423904 2.450072 3.755419 0.000000 2.793516 2.788432 1.391522 5.110758 5.162153 6.537853 2.865870 0.000000 2.781445 4.623001 3.753883 2.845913 3.697332 4.890532 1.416853 2.474933 0.000000 4.625904 2.782455 3.738521 3.694799 2.927915 4.302419 1.418291 2.475851 2.448579 0.000000 1.818302 4.093773 2.470105 4.236041 4.862180 6.147700 2.436241 1.422697 1.400882 2.808102 0.000000 4.095831 1.814620 2.441785 4.844149 4.317268 5.701020 2.440095 1.419568 2.808446 1.405860 2.416501 0.000000 5.263159 5.367023 5.764871 1.259479 1.403038 2.422528 1.512537 4.376245 2.492973 2.586872 3.791307 3.856779 0.000000 3.427727 3.854194 1.508265 7.341414 7.343088 8.725779 5.159417 2.464853 4.557114 4.712961 3.261999 3.466043 6.637320 0.000000 8.760149 7.246782 8.723987 4.119310 2.320624 1.318087 4.767388 7.392951 5.998418 5.035725 7.171468 6.402116 3.604808 9.482838 0.000000 10.046864 8.730073 10.187326 5.054424 3.695011 2.405621 6.130456 8.840561 7.287299 6.500099 8.531021 7.881833 4.827261 10.958041 1.510198 0.000000 9.018931 6.637271 8.506337 5.074777 2.837700 2.523619 5.020864 7.272886 6.346041 4.893146 7.321834 6.125100 4.238819 9.173808 1.523885 2.607978 0.000000 4.037729 4.938020 2.426309 8.584043 8.749887 10.131312 6.480025 3.682646 5.751133 6.057700 4.371562 4.756392 7.966867 1.501666 10.926039 12.396636 10.636578 0.000000 5.381027 5.528164 3.535424 9.819796 9.805660 11.197151 7.632192 4.825280 7.008922 7.065857 5.651938 5.714617 9.127320 2.520177 11.904604 13.396189 11.483206 1.355461 0.000000 2.930622 5.716097 4.648716 2.502661 3.986341 4.967965 2.165762 3.469840 1.093707 3.431928 2.183165 3.901727 2.648295 5.351416 6.174867 7.323670 6.744055 6.452659 7.751263 0.000000 5.717762 2.878476 4.593665 4.058806 2.689995 3.952423 2.201427 3.448901 3.452816 1.094388 3.900748 2.155485 2.857770 5.557987 4.460026 5.928236 4.130798 6.898423 7.805792 4.351135 0.000000 4.377485 3.468681 2.128312 7.681937 7.345531 8.727943 5.387127 2.885944 5.037934 4.728203 3.892392 3.478852 6.836795 1.105846 9.348495 10.845011 8.868943 2.173671 2.673341 5.918879 5.420096 0.000000 2.849147 4.490971 2.133403 6.916943 7.095361 8.438293 4.918033 2.592353 4.140205 4.747323 2.922254 3.715971 6.314447 1.107962 9.248266 10.686647 9.041410 2.163248 3.231683 4.788758 5.682687 1.811354 0.000000 6.579464 4.828577 6.209201 3.246235 1.027697 2.118656 2.572709 4.908411 3.915144 2.566130 4.870730 3.887367 2.102594 6.956324 2.551173 4.053054 2.459781 8.398155 9.359470 4.426966 2.105241 6.818110 6.792193 0.000000 10.770769 9.022972 10.707918 5.806647 4.347268 3.148860 6.757772 9.392704 7.990612 6.973764 9.190718 8.337904 5.521525 11.552642 2.168003 1.107459 2.894594 12.974954 13.942755 8.100701 6.275473 11.405655 11.369103 4.606975 0.000000 10.596327 9.310447 10.764434 5.743979 4.349706 3.148427 6.768203 9.426456 7.883149 7.137916 9.111527 8.486269 5.503584 11.415238 2.167361 1.107451 2.895295 12.883456 13.847375 7.898675 6.587432 11.245857 11.090048 4.600907 1.780046 0.000000 9.943243 9.180607 10.379382 4.705816 3.874495 2.478438 6.187295 9.004336 7.220273 6.760947 8.539443 8.164071 4.757345 11.193148 2.152872 1.100832 3.531920 12.599476 13.671146 7.106151 6.316034 11.185198 10.865760 4.471933 1.797589 1.797571 0.000000 8.579607 6.314646 8.062932 5.097493 2.871471 2.892615 4.782641 6.860164 6.023781 4.643179 6.922275 5.778177 4.177899 8.572428 2.193363 3.356140 1.109037 10.059798 10.868643 6.452219 4.005555 8.214053 8.382821 2.299703 3.849086 3.413947 4.203686 0.000000 10.106994 7.510424 9.523842 6.087104 3.912866 3.401766 6.121084 8.320615 7.443614 5.947657 8.409136 7.139154 5.314384 10.156280 2.171516 2.649467 1.100958 11.621331 12.417915 7.826671 5.133530 9.790279 10.040003 3.556179 2.677004 2.671428 3.724190 1.780966 0.000000 8.812854 5.901318 8.007237 5.178318 2.880951 2.897166 4.785356 6.833526 6.181292 4.405819 7.045150 5.577726 4.215061 8.775802 2.191802 3.346311 1.109225 10.197535 11.010870 6.713978 3.487407 8.453141 8.770195 2.330803 3.397378 3.841474 4.195364 1.790836 1.780858 0.000000 3.620968 5.548997 2.715243 8.554538 9.000343 10.355987 6.623146 3.903102 5.726325 6.371676 4.330836 5.139236 8.077939 2.208204 11.250025 12.687312 11.097264 1.097729 2.137289 6.304189 7.286412 3.124545 2.587948 8.764530 13.282296 13.222070 12.800032 10.573572 12.120820 10.669020 0.000000 6.027908 6.494882 4.421180 10.720426 10.814577 12.204802 8.586068 5.753592 7.889978 8.056656 6.505588 6.697933 10.082929 3.519269 12.943832 14.431082 12.549364 2.141596 1.095265 8.578466 8.810064 3.766160 4.151660 10.398772 14.974344 14.901118 14.679602 11.949978 13.491326 12.061892 2.489940 0.000000 6.021544 5.305859 3.876059 10.058821 9.794519 11.182430 7.780491 5.066796 7.319193 7.080580 6.034134 5.738550 9.259624 2.784515 11.782205 13.285405 11.229625 2.146209 1.097144 8.134789 7.715828 2.475699 3.535341 9.247496 13.807422 13.685244 13.644068 10.572973 12.108571 10.751795 3.121713 1.867225 0.000000 C13H14Cl2N2O2 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 0 0 0 287.0572999999998 AuxInfo=1/0/N:19,16,17,18,14,9,10,15,7,11,12,8,13,1,2,6,5,4,3/E:(2,3)(6,7)(10,11)(14,15)/CRV:1.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.2,18.1/rA:33ClClOO1NN2C3C3C3C3C3C3C3CC3CCC3C3HHHHHHHHHHHHHH/rB:;;;;s5;;s3;s7;s7;s1s8s9;s2s8s10;s4s5s7;s3;s6;s15;s15;s14;s18;s9;s10;s14;s14;s5;s16;s16;s16;s17;s17;s17;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5799270 0.1272850 0.1079716 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= 11325 NPrTT= 56384 LenC2= 9045 LenP2D= 27889. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 4.34D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 219 219 219 219 219 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1682.25691954767 -1681.57349092144 0.683428626225 -1682.23030777434 -0.656816852897 -1682.59159076197 -0.361282987631 -1682.59730261510 -0.005711853129 -1682.62606419730 -0.028761582200 -1682.62791220897 -0.001848011677 -1682.62816927085 -0.000257061874 -1682.62821524909 -0.000045978239 -1682.62822293110 -0.000007682014 -1682.62822591235 -0.000002981246 -1682.62814714989 0.000078762459 -1682.62814616963 0.000000980255 -1682.62814753276 -0.000001363132 -1682.62814756144 -0.000000028674 -1682.62814762376 -0.000000062321 -1682.62814762880 -0.000000005045 -1682.62814762896 -0.000000000162 -1682.62814762904 -0.000000000079 -1682.62814762902 0.000000000021 -1682.62814763 20 1.676401252748e+03 -7.099008255514e+03 2.172261292772e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=384676156. IVT= 186076 IEndB= 186076 NGot= 402653184 MDV= 24465849 LenX= 24465849 LenY= 24410652 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= 27495 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 402652616 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=384500111. 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.22D-14 1.00D-09 XBig12= 5.67D+02 1.11D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.22D-14 1.00D-09 XBig12= 1.76D+02 2.34D+00. 99 vectors produced by pass 2 Test12= 1.22D-14 1.00D-09 XBig12= 7.44D-01 1.06D-01. 99 vectors produced by pass 3 Test12= 1.22D-14 1.00D-09 XBig12= 6.33D-04 2.59D-03. 77 vectors produced by pass 4 Test12= 1.22D-14 1.00D-09 XBig12= 1.10D-07 2.78D-05. 15 vectors produced by pass 5 Test12= 1.22D-14 1.00D-09 XBig12= 2.13D-11 3.87D-07. 2 vectors produced by pass 6 Test12= 1.22D-14 1.00D-09 XBig12= 2.90D-15 3.64D-09. InvSVY: IOpt=1 It= 1 EMax= 5.68D-14 Solved reduced A of dimension 490 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 205.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 320.381 -4.601 200.029 0.208 -4.835 94.815 479.724 -11.391 428.116 4.012 -12.498 152.580 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2026.400S 2017-11-18T21:35:10.000+01:00 -100.72091 -100.72037 -18.79863 -18.74587 -14.06968 -14.04141 -10.01723 -10.00049 -9.99042 -9.98937 -9.96802 -9.96182 -9.95043 -9.94755 -9.93779 -9.92411 -9.91965 -9.91035 -9.90324 -9.19974 -9.19918 -7.02573 -7.02527 -7.01182 -7.01123 -7.01117 -7.01051 -0.97841 -0.97065 -0.92386 -0.83689 -0.80731 -0.79837 -0.76928 -0.73585 -0.70728 -0.69025 -0.68634 -0.65521 -0.63635 -0.59381 -0.57345 -0.55193 -0.54348 -0.51768 -0.49692 -0.48046 -0.46589 -0.45164 -0.44038 -0.42486 -0.42197 -0.41281 -0.40828 -0.40547 -0.39763 -0.38993 -0.38366 -0.36903 -0.36814 -0.36080 -0.35665 -0.34815 -0.33837 -0.33685 -0.32822 -0.31686 -0.31045 -0.28758 -0.28550 -0.28141 -0.25928 -0.24095 -0.24031 -0.23606 -0.23196 -0.21578 -0.21284 -0.09553 -0.07048 -0.05756 -0.04668 -0.04264 -0.00988 0.00167 0.02916 0.05370 0.07671 0.08206 0.09479 0.10439 0.10618 0.11299 0.11662 0.11846 0.12736 0.13239 0.14129 0.14184 0.15034 0.15543 0.16105 0.16490 0.17488 0.18880 0.19442 0.19716 0.20880 0.21098 0.22433 0.22790 0.24287 0.24882 0.25400 0.25633 0.26761 0.27612 0.27814 0.28328 0.29098 0.29653 0.30114 0.30397 0.31681 0.32411 0.32604 0.32967 0.33366 0.34834 0.35084 0.35641 0.36192 0.37200 0.38041 0.38674 0.39142 0.40792 0.41328 0.41597 0.42201 0.42368 0.43324 0.44535 0.45689 0.46772 0.48656 0.50660 0.51000 0.51639 0.52402 0.53006 0.53939 0.56202 0.56740 0.59119 0.61218 0.61602 0.61625 0.63635 0.65471 0.65634 0.66834 0.68956 0.69682 0.70261 0.72565 0.73312 0.76028 0.77313 0.81639 0.83725 0.85096 0.85367 0.85953 0.88187 0.89003 0.89561 0.90900 0.93170 0.93742 0.94657 0.97814 1.00880 1.01429 1.01807 1.03566 1.04153 1.05318 1.06773 1.08582 1.08988 1.09353 1.10405 1.13961 1.15573 1.16520 1.17391 1.23965 1.24836 1.27352 1.29363 1.34025 1.35256 1.38427 1.42404 1.68236 1.74435 5.86494 5.87100 5.88996 5.89907 5.90591 5.92145 8.77982 8.85513 22.23640 22.37505 22.40993 22.47672 22.53473 22.55446 22.57745 22.59487 22.62340 22.63028 22.66815 22.68028 22.75933 31.44465 31.50050 41.54637 41.54822 217.67833 217.76620 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 31 32 33 Cl Cl O O N N C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.017457 -0.016766 -0.254117 -0.221471 -0.437669 0.055364 0.321028 0.552012 -0.392782 -0.363873 -0.255739 -0.298917 0.173856 -0.354906 0.182304 -0.762015 -0.793926 -0.037327 -0.547095 0.302411 0.248587 0.227573 0.226866 0.315790 0.227848 0.227857 0.266338 0.239934 0.257547 0.238621 0.246210 0.224164 0.219751 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 O O N N C C C C C C C C C C C C C -0.017457 -0.016766 -0.254117 -0.221471 -0.121879 0.055364 0.321028 0.552012 -0.090371 -0.115286 -0.255739 -0.298917 0.173856 0.099533 0.182304 -0.039973 -0.057825 0.208884 -0.103181 0.00000 3.99602543e-01 -1.99794352e+00 1.36559431e+00 3.20380507e+02 -4.60116711e+00 2.00029493e+02 2.07890569e-01 -4.83487084e+00 9.48152752e+01 -7.9455 -3.0953 -0.0025 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