Gaussian 09 GINC-KIMIK2026 CBGUSER 000017749 EM64L-G09RevD.01 22-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 412.8319000000001 0 1 AuxInfo=1/0/N:15,16,21,17,18,19,20,1,2,3,4,5,6,14,9,10,13,12,11,7,8/E:(1,2)(4,5)(6,7)(8,9,10,11,12,13)(15,16)(17,18)(20,21)/CRV:3.3,4.3,5.3,17.2,18.2,19.2/rA:29ClClClClClClOONNN2N2N2NCCC3C3CCC3HHHHHHHH/rB:;;;;;;;;;;;;;s7s9;s8s10;s9s11s13;s10s11s12;s1s2s3s15;s4s5s6s16;s12s13s14;s15;s16;s9;s10;s7;s8;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5674.inp" -scrdir="/scratch/" chk=000017749.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000017749 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 35 35 35 35 35 35 16 16 14 14 14 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 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 3 3 3 3 3 3 0 0 2 2 2 2 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 4 5 6 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 14 15 15 16 16 19 19 19 20 20 20 15 26 16 27 15 17 24 16 18 25 17 18 18 21 17 21 21 28 29 19 22 20 23 1.7933 1.7968 1.7956 1.7934 1.7967 1.7956 1.4277 0.9723 1.4278 0.9724 1.4561 1.3859 1.014 1.4415 1.4115 1.014 1.3545 1.3427 1.3428 1.3427 1.3545 1.3429 1.4118 1.0106 1.0106 1.544 1.0972 1.5441 1.0971 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 16 15 15 17 16 16 18 17 18 17 21 21 28 7 7 7 9 9 19 8 8 8 10 10 20 9 9 11 10 10 11 1 1 1 2 2 3 4 4 4 5 5 6 12 12 13 7 8 9 9 9 10 10 10 11 12 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 26 27 17 24 24 18 25 25 18 21 21 28 29 29 9 19 22 19 22 22 10 20 23 20 23 23 11 13 13 11 12 12 2 3 15 3 15 15 5 6 16 6 16 16 13 14 14 106.7671 106.7672 124.8021 118.2813 116.2979 123.9637 119.3669 115.9566 114.3475 113.375 114.3385 119.4619 119.4551 121.0829 110.3095 109.7324 107.1722 110.8772 110.0114 108.6506 110.5809 109.7254 107.2265 110.0657 110.5786 108.5995 117.6557 117.6585 124.6858 116.6966 116.6781 126.6253 108.2826 108.6293 111.5116 107.7368 110.0519 110.5195 108.2818 108.6323 111.5091 107.7371 110.0585 110.5132 126.6279 116.6957 116.6764 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 26 26 26 27 27 27 17 17 17 24 24 24 15 15 24 24 18 18 18 25 25 25 16 16 25 25 18 18 17 17 21 21 18 18 21 21 17 17 28 28 29 29 7 7 7 9 9 9 22 22 22 8 8 8 10 10 10 23 23 23 7 7 7 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 15 15 15 16 16 16 15 15 15 15 15 15 17 17 17 17 16 16 16 16 16 16 18 18 18 18 17 17 18 18 18 18 21 21 17 17 21 21 21 21 21 21 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 9 19 22 10 20 23 7 19 22 7 19 22 11 13 11 13 8 20 23 8 20 23 11 12 11 12 9 13 10 12 10 11 13 14 9 11 12 14 12 13 12 13 1 2 3 1 2 3 1 2 3 4 5 6 4 5 6 4 5 6 -54.2584 68.1835 -174.013 -53.5884 68.0104 -174.2198 -78.3299 159.9033 39.6936 92.2967 -29.47 -149.6798 -6.8893 173.1501 -177.6834 2.3561 -78.8679 159.7342 39.7443 91.0545 -30.3433 -150.3332 -6.817 173.1587 -177.0522 2.9235 -179.9367 0.0208 179.9518 -0.0212 -179.9558 0.0172 -0.0128 179.9748 179.9404 -0.0172 0.013 -179.9746 179.9611 -0.0501 0.0543 -179.9569 -62.0963 58.0899 176.9638 60.0079 -179.8059 -60.9321 -178.9755 -58.7893 60.0845 -61.9103 58.2776 177.152 59.9968 -179.8153 -60.9409 -178.8217 -58.6338 60.2406 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 146 174 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 29 29 29 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= 13861 NPrTT= 66162 LenC2= 10608 LenP2D= 31016. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 2.58D-03 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 146 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00324 0.00506 0.00675 0.00697 0.01061 0.01296 0.01309 0.01339 0.01536 0.01536 0.01557 0.01861 0.02060 0.02216 0.02306 0.02418 0.02447 0.04745 0.04954 0.05578 0.05652 0.06170 0.07855 0.07993 0.08405 0.08482 0.08905 0.09017 0.15500 0.15994 0.16000 0.16048 0.16094 0.16460 0.17257 0.17983 0.18855 0.20771 0.20954 0.21929 0.22044 0.23260 0.23932 0.25000 0.25000 0.25000 0.25003 0.25018 0.25086 0.25163 0.25668 0.26109 0.26273 0.26381 0.26544 0.26579 0.26901 0.28141 0.30275 0.31574 0.33997 0.34774 0.37634 0.39661 0.41397 0.42109 0.43964 0.44780 0.45309 0.45833 0.45891 0.45906 0.47838 0.50160 0.51286 0.52901 0.53298 0.54655 0.56265 0.56617 0.57830 RFO step: Lambda=-1.20328417D-07. 1 2 0.00080295 0.00000040 0.00000058 0.00000050 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 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 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 3.59184 3.48219 3.50200 3.59169 3.48225 3.50211 2.75111 1.87922 2.75128 1.87920 2.72783 2.61572 1.93320 2.72765 2.61583 1.93323 2.58460 2.58449 2.58317 2.59842 2.58313 2.59837 2.58490 1.92129 1.92128 2.94816 2.08146 2.94826 2.08147 1.91058 1.91043 2.14465 2.10778 2.02946 2.14479 2.10807 2.02903 1.99028 1.99081 1.99086 2.08045 2.08046 2.12228 1.99719 1.92489 1.81802 1.92789 1.89099 1.89947 1.99734 1.92460 1.81790 1.92797 1.89110 1.89955 2.06051 2.02106 2.20160 2.06063 2.02088 2.20165 1.89221 1.89683 1.89384 1.90900 1.93613 1.93487 1.89225 1.89683 1.89376 1.90892 1.93618 1.93494 2.19115 2.04601 2.04602 -1.05967 1.12649 -3.12111 -1.05867 1.12747 -3.12024 -1.67139 2.42721 0.34812 1.41336 -0.77122 -2.85031 -0.05301 3.09438 -3.14013 0.00725 -1.67175 2.42707 0.34776 1.41309 -0.77127 -2.85058 -0.05337 3.09467 -3.14060 0.00743 -3.13249 0.00265 -3.13219 0.00221 3.13018 -0.00437 0.00211 -3.13946 3.13074 -0.00452 0.00192 -3.13969 -3.13967 0.00194 0.00179 -3.13978 -1.13924 0.93762 3.06220 1.08581 -3.12053 -0.99595 -3.12344 -1.04658 1.07799 -1.14014 0.93674 3.06130 1.08493 -3.12138 -0.99682 -3.12409 -1.04721 1.07735 0.00003 0.00001 0.00001 0.00004 0.00000 0.00000 0.00003 -0.00005 0.00002 -0.00005 -0.00002 0.00007 0.00001 0.00000 0.00004 0.00001 -0.00004 -0.00002 -0.00003 -0.00003 -0.00003 -0.00001 0.00001 0.00000 0.00000 -0.00007 0.00002 -0.00009 0.00002 -0.00003 -0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00002 -0.00002 -0.00001 0.00000 0.00003 0.00000 -0.00001 -0.00003 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00002 -0.00004 0.00003 -0.00004 0.00002 0.00005 -0.00004 -0.00003 0.00004 -0.00003 0.00005 0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00012 -0.00005 0.00010 0.00011 -0.00007 0.00011 0.00006 -0.00003 0.00004 -0.00003 -0.00006 0.00005 0.00001 -0.00002 0.00001 0.00001 -0.00005 -0.00003 -0.00002 -0.00001 -0.00003 0.00001 -0.00001 0.00000 0.00000 -0.00010 0.00002 -0.00012 0.00002 -0.00005 -0.00005 0.00005 0.00004 -0.00007 0.00003 0.00000 0.00000 -0.00001 -0.00006 -0.00006 0.00002 0.00002 -0.00004 0.00001 -0.00008 -0.00005 0.00010 0.00001 0.00000 -0.00002 -0.00002 -0.00003 0.00006 0.00001 -0.00001 -0.00005 0.00001 0.00003 -0.00006 0.00003 0.00003 0.00001 -0.00007 0.00001 -0.00004 0.00010 0.00000 0.00000 -0.00007 0.00003 -0.00003 0.00011 -0.00004 0.00006 -0.00002 -0.00003 0.00046 0.00054 0.00047 0.00052 0.00057 0.00054 -0.00061 -0.00059 -0.00065 -0.00012 -0.00011 -0.00017 0.00063 0.00015 0.00016 -0.00031 -0.00040 -0.00041 -0.00044 0.00025 0.00024 0.00021 0.00060 0.00028 -0.00002 -0.00034 -0.00039 0.00014 -0.00025 0.00011 0.00013 -0.00022 0.00010 0.00006 0.00028 -0.00024 0.00011 0.00015 0.00003 0.00000 0.00002 -0.00002 -0.00062 -0.00054 -0.00053 -0.00059 -0.00052 -0.00051 -0.00052 -0.00044 -0.00044 0.00019 0.00027 0.00028 0.00019 0.00027 0.00028 0.00024 0.00032 0.00033 0.00016 0.00011 0.00000 0.00019 0.00009 -0.00005 0.00006 -0.00006 0.00003 -0.00005 -0.00007 0.00014 0.00003 0.00001 0.00009 0.00002 -0.00003 0.00000 -0.00002 0.00000 -0.00002 0.00002 0.00003 0.00000 0.00000 -0.00023 0.00004 -0.00027 0.00004 -0.00005 0.00002 0.00003 0.00004 -0.00008 0.00004 -0.00008 0.00003 0.00009 0.00002 -0.00001 0.00004 0.00005 -0.00009 -0.00009 0.00001 -0.00001 0.00009 0.00001 -0.00001 -0.00012 0.00009 0.00003 0.00003 -0.00005 0.00002 0.00008 -0.00005 -0.00004 0.00009 -0.00001 -0.00007 -0.00010 -0.00009 0.00008 -0.00013 0.00009 0.00014 -0.00012 -0.00008 0.00006 -0.00009 0.00010 0.00012 0.00002 0.00000 -0.00002 -0.00036 -0.00031 -0.00032 -0.00076 -0.00074 -0.00065 0.00005 0.00003 -0.00001 -0.00030 -0.00032 -0.00036 -0.00079 0.00023 -0.00046 0.00056 -0.00012 -0.00018 -0.00018 -0.00028 -0.00034 -0.00035 0.00012 -0.00059 0.00028 -0.00043 0.00067 -0.00047 -0.00021 0.00059 0.00044 -0.00034 -0.00006 0.00003 -0.00098 0.00014 0.00015 0.00006 0.00005 0.00013 0.00010 0.00018 -0.00010 -0.00012 -0.00013 -0.00015 -0.00017 -0.00017 -0.00009 -0.00011 -0.00012 0.00040 0.00035 0.00039 0.00034 0.00029 0.00033 0.00030 0.00025 0.00030 0.00028 0.00007 0.00010 0.00031 0.00002 0.00006 0.00012 -0.00009 0.00007 -0.00008 -0.00013 0.00018 0.00003 -0.00001 0.00010 0.00003 -0.00008 -0.00002 -0.00004 -0.00001 -0.00005 0.00002 0.00002 -0.00001 0.00000 -0.00032 0.00006 -0.00039 0.00006 -0.00010 -0.00003 0.00008 0.00008 -0.00016 0.00007 -0.00007 0.00003 0.00008 -0.00004 -0.00007 0.00006 0.00007 -0.00013 -0.00009 -0.00006 -0.00005 0.00019 0.00002 -0.00002 -0.00014 0.00008 0.00000 0.00009 -0.00004 0.00001 0.00003 -0.00003 -0.00001 0.00003 0.00002 -0.00004 -0.00009 -0.00016 0.00008 -0.00017 0.00019 0.00014 -0.00012 -0.00015 0.00009 -0.00012 0.00021 0.00008 0.00008 -0.00002 -0.00005 0.00010 0.00023 0.00015 -0.00024 -0.00017 -0.00012 -0.00056 -0.00056 -0.00066 -0.00042 -0.00042 -0.00052 -0.00016 0.00039 -0.00030 0.00025 -0.00051 -0.00058 -0.00062 -0.00003 -0.00010 -0.00014 0.00073 -0.00031 0.00026 -0.00077 0.00028 -0.00033 -0.00046 0.00070 0.00057 -0.00056 0.00004 0.00009 -0.00070 -0.00010 0.00026 0.00021 0.00008 0.00013 0.00012 0.00016 -0.00072 -0.00067 -0.00066 -0.00074 -0.00069 -0.00068 -0.00061 -0.00056 -0.00055 0.00059 0.00062 0.00067 0.00053 0.00056 0.00061 0.00054 0.00057 0.00062 3.59212 3.48226 3.50210 3.59199 3.48227 3.50217 2.75124 1.87913 2.75135 1.87913 2.72770 2.61590 1.93323 2.72764 2.61594 1.93325 2.58452 2.58446 2.58312 2.59841 2.58308 2.59839 2.58492 1.92128 1.92128 2.94784 2.08152 2.94787 2.08153 1.91048 1.91040 2.14473 2.10786 2.02930 2.14486 2.10800 2.02906 1.99036 1.99077 1.99079 2.08051 2.08053 2.12215 1.99710 1.92483 1.81797 1.92808 1.89101 1.89945 1.99720 1.92468 1.81790 1.92805 1.89106 1.89956 2.06054 2.02103 2.20160 2.06067 2.02090 2.20161 1.89213 1.89667 1.89392 1.90882 1.93632 1.93501 1.89212 1.89667 1.89385 1.90880 1.93639 1.93503 2.19123 2.04599 2.04597 -1.05957 1.12672 -3.12096 -1.05891 1.12730 -3.12036 -1.67195 2.42665 0.34746 1.41294 -0.77164 -2.85084 -0.05317 3.09476 -3.14043 0.00750 -1.67227 2.42648 0.34714 1.41306 -0.77137 -2.85071 -0.05264 3.09436 -3.14034 0.00666 -3.13221 0.00232 -3.13266 0.00291 3.13075 -0.00494 0.00215 -3.13937 3.13004 -0.00463 0.00218 -3.13948 -3.13959 0.00207 0.00191 -3.13962 -1.13996 0.93695 3.06153 1.08507 -3.12121 -0.99663 -3.12405 -1.04714 1.07744 -1.13955 0.93736 3.06197 1.08546 -3.12082 -0.99621 -3.12354 -1.04664 1.07797 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000090 0.000021 0.003982 0.000803 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.621649e-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 1 2 3 4 5 6 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 14 15 15 16 16 19 19 19 20 20 20 15 26 16 27 15 17 24 16 18 25 17 18 18 21 17 21 21 28 29 19 22 20 23 1.9007 1.8427 1.8532 1.9006 1.8427 1.8532 1.4558 0.9944 1.4559 0.9944 1.4435 1.3842 1.023 1.4434 1.3842 1.023 1.3677 1.3677 1.367 1.375 1.3669 1.375 1.3679 1.0167 1.0167 1.5601 1.1015 1.5602 1.1015 -DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 = -0.0001|-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 15 16 15 15 17 16 16 18 17 18 17 21 21 28 7 7 7 9 9 19 8 8 8 10 10 20 9 9 11 10 10 11 1 1 1 2 2 3 4 4 4 5 5 6 12 12 13 7 8 9 9 9 10 10 10 11 12 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 26 27 17 24 24 18 25 25 18 21 21 28 29 29 9 19 22 19 22 22 10 20 23 20 23 23 11 13 13 11 12 12 2 3 15 3 15 15 5 6 16 6 16 16 13 14 14 109.4683 109.4597 122.8793 120.7669 116.2794 122.8873 120.7836 116.2549 114.0348 114.0652 114.0677 119.201 119.2015 121.5975 114.4306 110.2882 104.1649 110.4602 108.3458 108.8315 114.4389 110.2715 104.158 110.4643 108.352 108.8363 118.0584 115.7982 126.1425 118.0656 115.788 126.1453 108.4158 108.6802 108.5089 109.3775 110.932 110.8597 108.4177 108.6802 108.5043 109.3728 110.935 110.864 125.5438 117.2279 117.2284 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 26 26 26 27 27 27 17 17 17 24 24 24 15 15 24 24 18 18 18 25 25 25 16 16 25 25 18 18 17 17 21 21 18 18 21 21 17 17 28 28 29 29 7 7 7 9 9 9 22 22 22 8 8 8 10 10 10 23 23 7 7 7 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 15 15 15 16 16 16 15 15 15 15 15 15 17 17 17 17 16 16 16 16 16 16 18 18 18 18 17 17 18 18 18 18 21 21 17 17 21 21 21 21 21 21 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 9 19 22 10 20 23 7 19 22 7 19 22 11 13 11 13 8 20 23 8 20 23 11 12 11 12 9 13 10 12 10 11 13 14 9 11 12 14 12 13 12 13 1 2 3 1 2 3 1 2 3 4 5 6 4 5 6 4 5 -60.7146 64.5434 -178.8265 -60.6571 64.5992 -178.7765 -95.7637 139.0689 19.9458 80.9798 -44.1877 -163.3108 -3.0371 177.2948 -179.9165 0.4154 -95.7845 139.0606 19.9254 80.9641 -44.1908 -163.326 -3.0578 177.3113 -179.9433 0.4258 -179.4782 0.1518 -179.4615 0.1269 179.346 -0.2507 0.1212 -179.8776 179.3782 -0.2591 0.1101 -179.8911 -179.8899 0.1112 0.1027 -179.8962 -65.2734 53.7216 175.4509 62.2121 -178.7929 -57.0636 -178.9597 -59.9648 61.7645 -65.325 53.6712 175.3996 62.1619 -178.8419 -57.1135 -178.9969 -60.0007 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 412.8319000000001 AuxInfo=1/0/N:15,16,21,17,18,19,20,1,2,3,4,5,6,14,9,10,13,12,11,7,8/E:(1,2)(4,5)(6,7)(8,9,10,11,12,13)(15,16)(17,18)(20,21)/CRV:3.3,4.3,5.3,17.2,18.2,19.2/rA:29ClClClClClClOONNN2N2N2NCCC3C3CCC3HHHHHHHH/rB:;;;;;;;;;;;;;s7s9;s8s10;s9s11s13;s10s11s12;s1s2s3s15;s4s5s6s16;s12s13s14;s15;s16;s9;s10;s7;s8;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.909687 0.000000 2.915046 2.901477 0.000000 10.420210 9.493576 9.334025 0.000000 9.483091 7.916356 8.563108 2.909702 0.000000 9.328189 8.569214 9.056874 2.915203 2.901428 0.000000 3.113336 3.039366 4.024807 7.791252 6.665595 6.341853 0.000000 7.792695 6.681670 6.347256 3.111300 3.041549 4.024946 5.528428 0.000000 3.125083 4.058238 3.115154 7.626675 7.296757 6.847929 2.366773 5.213452 0.000000 7.648764 7.325403 6.875712 3.102839 4.037434 3.093101 5.234115 2.358744 4.689223 0.000000 5.344455 5.416126 4.785503 5.322364 5.388886 4.757356 3.299024 3.280925 2.344851 2.344802 0.000000 7.179346 7.740348 6.675314 5.137122 6.371906 5.004516 5.445628 4.287411 4.092684 2.344649 2.399414 0.000000 5.157895 6.393964 5.033445 7.157428 7.714033 6.644248 4.301491 5.426299 2.344863 4.092640 2.399508 2.399545 0.000000 7.394345 8.731142 7.213725 7.374538 8.708664 7.183932 6.502785 6.486351 4.689415 4.689297 4.092839 2.345074 2.344980 0.000000 2.762345 2.741333 2.748031 7.678100 6.796815 6.752813 1.427731 5.067351 1.456055 5.029234 2.849334 5.066818 3.716905 6.035543 0.000000 7.676529 6.809042 6.756003 2.762489 2.741463 2.748025 5.065973 1.427832 5.004133 1.441499 2.823643 3.697068 5.041812 6.014570 4.927685 0.000000 4.490124 5.237392 4.214213 6.607235 6.723905 5.978393 3.161251 4.522401 1.385942 3.557120 1.354533 2.706742 1.354506 3.557293 2.518822 4.176041 0.000000 6.611768 6.743022 5.993775 4.493502 5.236081 4.207863 4.532289 3.164925 3.537852 1.411500 1.342701 1.342797 2.681140 3.538126 4.189158 2.518663 2.266544 0.000000 1.793326 1.796823 1.795603 9.044239 7.997282 8.224132 2.431222 6.243576 2.471095 6.486926 4.298341 6.429068 4.788070 7.125948 1.543987 6.309098 3.779516 5.629273 0.000000 9.039888 8.004830 8.225020 1.793441 1.796745 1.795615 6.237527 2.431292 6.460559 2.447345 4.271436 4.764245 6.402524 7.102387 6.305697 1.544098 5.616006 3.778413 7.687625 0.000000 6.471835 7.501425 6.180952 6.450551 7.477355 6.150313 5.260103 5.242911 3.537956 3.537674 2.681026 1.342718 1.342896 1.411813 4.783105 4.760374 2.266569 2.244252 5.987674 5.962447 0.000000 3.721295 2.901062 2.921822 6.894845 5.916542 6.220460 2.041423 4.128893 2.101785 4.485972 2.579179 4.938547 4.043899 6.251763 1.097245 4.164771 2.725846 3.877944 2.161342 5.546628 4.910460 0.000000 6.890412 5.926131 6.219333 3.720917 2.899020 2.922392 4.124032 2.042125 4.458773 2.096049 2.552877 4.026643 4.913219 6.231640 4.160451 1.097139 3.858421 2.723641 5.546439 2.160698 4.888787 3.430392 0.000000 2.695988 4.353614 3.134246 8.557312 8.307480 7.755413 2.932757 6.180268 1.014048 5.561087 3.242913 4.632089 2.481420 4.733779 2.132494 5.980969 2.048031 4.312578 2.611380 7.434930 3.810798 2.965678 5.458059 0.000000 8.577462 8.335180 7.779252 2.679591 4.343884 3.127125 6.202341 2.927118 5.557900 1.013969 3.240197 2.475597 4.627053 4.727717 6.004679 2.130640 4.330586 2.067202 7.459086 2.601135 3.804860 5.483454 2.969172 6.372557 0.000000 2.697931 3.432703 4.286546 8.525106 7.531931 6.953867 0.972302 6.366286 2.479165 5.830239 3.806006 5.712605 4.287779 6.450716 1.945436 5.833816 3.370703 4.982112 2.635136 7.000228 5.335664 2.834910 4.929989 2.726365 6.753034 0.000000 8.530967 7.551213 6.965503 2.693943 3.433656 4.284677 6.370117 0.972361 5.814154 2.470409 3.792146 4.275771 5.697267 6.437109 5.840328 1.945567 4.979977 3.377918 7.011064 2.633759 5.321526 4.939808 2.835567 6.735545 2.716928 7.165871 0.000000 7.194165 8.831992 7.182171 8.349415 9.566174 8.073722 6.712902 7.279324 4.787722 5.583362 4.673429 3.261151 2.532084 1.010629 6.210636 6.853076 3.874216 4.341645 7.141911 8.007344 2.101936 6.567450 6.979886 4.614927 5.696488 6.537051 7.278626 0.000000 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9PY 9PZ 10PX 10PY 10PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 N 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 N 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 0.74386 1.22398 0.97475 1.01079 1.09073 0.90691 1.79147 1.79920 1.79707 0.22808 0.22725 0.22748 0.78155 0.88221 0.85447 0.70552 0.82819 0.78157 0.74387 1.22397 0.97496 1.01046 1.09635 0.89870 1.80329 1.78057 1.80345 0.22677 0.22931 0.22679 0.93600 0.63965 0.93803 0.92695 0.44006 0.90765 0.74386 1.22398 0.97473 1.01106 1.09299 0.89971 1.80280 1.80241 1.78227 0.22686 0.22696 0.22908 0.92923 0.92365 0.66217 0.92395 0.89459 0.47184 0.74386 1.22398 0.97474 1.01080 1.09046 0.90680 1.79133 1.79937 1.79706 0.22811 0.22723 0.22749 0.77970 0.88437 0.85422 0.70289 0.83256 0.78207 0.74387 1.22397 0.97494 1.01047 1.09592 0.89858 1.80331 1.78061 1.80344 0.22679 0.22931 0.22681 0.93615 0.64002 0.93765 0.92857 0.44161 0.90898 0.74386 1.22398 0.97472 1.01108 1.09274 0.89937 1.80279 1.80241 1.78231 0.22687 0.22698 0.22908 0.92888 0.92348 0.66263 0.92440 0.89503 0.47327 1.13234 0.85942 0.95079 0.89607 1.22825 1.26110 0.96690 0.40445 0.43796 0.20589 1.13233 0.85942 0.95034 0.89559 1.22433 1.26469 0.96812 0.40167 0.44134 0.20751 1.15908 0.83119 0.82063 0.69681 0.97961 0.95118 1.20902 0.12954 0.06821 0.47644 1.15909 0.83119 0.81949 0.70260 0.97324 0.94929 1.21230 0.14187 0.06254 0.48199 1.15955 0.83048 0.87543 0.70906 0.91233 1.13756 0.94963 -0.09746 0.29566 0.31684 1.15957 0.83049 0.87665 0.70010 1.07716 0.96706 0.95201 0.20746 0.00231 0.31802 1.15957 0.83051 0.87499 0.70217 1.07516 0.96568 0.95226 0.20698 0.01363 0.32162 1.15909 0.83135 0.82255 0.72868 1.00265 0.94037 1.19952 0.18296 0.19290 0.54437 1.17445 0.81413 0.74887 0.46522 0.91183 0.82058 0.80433 0.07568 0.10089 0.07870 1.17443 0.81414 0.74897 0.46205 0.91198 0.82661 0.80417 0.07950 0.09669 0.08069 1.17436 0.81432 0.78534 0.20054 0.87739 0.89360 0.78688 0.07229 0.10880 0.18070 1.17436 0.81430 0.78524 0.19941 0.87456 0.89600 0.78813 0.07363 0.10616 0.18041 1.17467 0.81361 0.70677 1.02031 0.87572 0.80579 0.79328 0.20380 0.22471 0.22052 1.17467 0.81360 0.70721 1.02063 0.87551 0.80511 0.79240 0.20389 0.22601 0.21989 1.17440 0.81430 0.78477 0.21553 0.89642 0.86569 0.78108 0.26579 0.00725 0.18180 0.50642 0.16907 0.50669 0.16979 0.49034 0.17861 0.49051 0.18065 0.49433 0.16273 0.49451 0.16404 0.49173 0.17843 0.49176 0.17824 -0.3178 -4.3423 0.0136 4.3539 -159.1570 -152.7877 -162.2099 -0.4585 -8.4794 -0.0064 -1.1055 5.2638 -4.1583 -0.4585 -8.4794 -0.0064 -2.5616 -311.3681 -0.0244 0.0700 -101.3707 -0.3145 -0.1529 -68.9898 0.0805 6.2339 -11592.3330 -3161.3521 -934.1115 -9.7532 -328.4196 -13.9992 -0.7147 -183.3773 -0.5690 -2611.1807 -2007.5928 -885.8600 -0.8268 -38.7977 -1.5559 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 0 412.8319000000001 AuxInfo=1/0/N:15,16,21,17,18,19,20,1,2,3,4,5,6,14,9,10,13,12,11,7,8/E:(1,2)(4,5)(6,7)(8,9,10,11,12,13)(15,16)(17,18)(20,21)/CRV:3.3,4.3,5.3,17.2,18.2,19.2/rA:29ClClClClClClOONNN2N2N2NCCC3C3CCC3HHHHHHHH/rB:;;;;;;;;;;;;;s7s9;s8s10;s9s11s13;s10s11s12;s1s2s3s15;s4s5s6s16;s12s13s14;s15;s16;s9;s10;s7;s8;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.036639 0.000000 3.050135 3.015925 0.000000 10.498538 9.363651 8.998871 0.000000 9.364231 7.582426 8.145497 3.036636 0.000000 8.997070 8.143243 8.380037 3.050119 3.015915 0.000000 3.189674 3.075945 4.123382 8.008157 6.624458 6.074410 0.000000 8.009857 6.624497 6.077339 3.189932 3.075238 4.123409 6.014116 0.000000 3.150160 4.106128 3.115191 7.702735 7.186675 6.350298 2.437508 5.577536 0.000000 7.703144 7.185730 6.351117 3.149484 4.106188 3.115962 5.576299 2.437618 4.716874 0.000000 5.374988 5.303467 4.388331 5.374634 5.304256 4.388270 3.559091 3.560029 2.359567 2.359657 0.000000 7.246663 7.662817 6.212661 5.186200 6.381548 4.776398 5.761115 4.484088 4.118857 2.330460 2.438123 0.000000 5.187430 6.381422 4.775798 7.245758 7.663460 6.212552 4.483721 5.762081 2.330523 4.118878 2.438129 2.445297 0.000000 7.432820 8.686459 6.843245 7.431350 8.686587 6.843348 6.720967 6.721683 4.671079 4.671032 4.106391 2.341551 2.341535 0.000000 2.815906 2.807761 2.815516 7.704308 6.629683 6.266900 1.455827 5.352109 1.443503 5.027126 2.811882 5.061581 3.687458 5.998074 0.000000 7.704726 6.628928 6.268366 2.815797 2.807880 2.815682 5.351132 1.455913 5.027419 1.443411 2.812195 3.687398 5.061785 5.998079 4.917523 0.000000 4.524079 5.203166 3.955746 6.670119 6.631791 5.521642 3.352783 4.849480 1.384179 3.569217 1.367711 2.734848 1.366934 3.552208 2.483755 4.177616 0.000000 6.670591 6.630864 5.521774 4.523377 5.203552 3.956355 4.848389 3.353201 3.569095 1.384239 1.367652 1.366953 2.734816 3.552219 4.177252 2.483820 2.294521 0.000000 1.900718 1.842694 1.853177 8.928466 7.701707 7.713853 2.475562 6.258059 2.468202 6.308038 4.134581 6.296799 4.712921 7.022823 1.560099 6.112731 3.682977 5.471415 0.000000 8.928279 7.700780 7.715242 1.900639 1.842726 1.853238 6.256629 2.475425 6.308051 2.468233 4.134760 4.712781 6.296771 7.022531 6.112444 1.560151 5.471600 3.683075 7.374991 0.000000 6.536146 7.479511 5.822261 6.534959 7.479833 5.822446 5.531576 5.532302 3.558023 3.558011 2.738520 1.375024 1.374997 1.367872 4.783358 4.783429 2.300463 2.300469 5.902485 5.902342 0.000000 3.799781 2.979605 3.001790 6.787798 5.641399 5.582518 2.029153 4.311728 2.073115 4.287058 2.345991 4.759074 3.919001 6.088899 1.101461 3.979412 2.572803 3.669135 2.180933 5.200493 4.776202 0.000000 6.787852 5.640359 5.583463 3.799726 2.980139 3.001701 4.310826 2.029137 4.287339 2.073117 2.346338 3.919120 4.759405 6.089074 3.979301 1.101464 3.669580 2.572958 5.200462 2.181043 4.776426 3.031123 0.000000 2.751166 4.483200 3.300712 8.635729 8.201262 7.236789 2.960344 6.551953 1.023003 5.587811 3.265726 4.653692 2.452130 4.703845 2.154309 6.008066 2.053380 4.346918 2.716157 7.284542 3.816066 2.996427 5.298535 0.000000 8.636070 8.200350 7.237600 2.750525 4.483343 3.302031 6.550553 2.960551 5.587573 1.023019 3.265623 2.451590 4.653289 4.703264 6.007661 2.154410 4.346733 2.053183 7.284484 2.716460 3.815570 5.298213 2.996563 6.397413 0.000000 2.745599 3.417523 4.424525 8.878570 7.572988 6.826211 0.994438 6.950513 2.661879 6.346240 4.228688 6.245048 4.662143 6.890433 2.018255 6.248435 3.737660 5.491163 2.694714 7.147710 5.820117 2.872674 5.235924 2.838821 7.287742 0.000000 8.880076 7.572990 6.828921 2.746213 3.417133 4.424891 6.950185 0.994432 6.346942 2.661510 4.229044 4.661762 6.245285 6.890360 6.249051 2.018225 5.491609 3.737446 7.148911 2.694846 5.820080 5.236486 2.872591 7.288635 2.838561 7.868941 0.000000 7.225433 8.815185 6.891433 8.412555 9.527908 7.679163 6.886450 7.544943 4.760942 5.571202 4.687207 3.266169 2.515436 1.016703 6.170490 6.841208 3.866598 4.361585 7.067613 7.912702 2.064401 6.427443 6.827051 4.572019 5.679132 6.918334 7.770771 0.000000 8.413986 9.527671 7.679212 7.223782 8.815104 6.891750 7.544097 6.886964 5.571233 4.760867 4.687203 2.515447 3.266148 1.016699 6.841152 6.170406 4.361579 3.866621 7.912978 7.067255 2.064403 6.826830 6.427554 5.679696 4.571400 7.770720 6.918050 1.774980 0.000000 0.2518024 0.0970357 0.0799101 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= 252 252 252 252 252 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 13861 NPrTT= 66162 LenC2= 10655 LenP2D= 31092. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 2.69D-03 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 255 255 255 255 255 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -3509.04523131008 -3507.06990569082 1.975325619263 -3508.79116308798 -1.721257397164 -3509.40862554745 -0.617462459468 -3509.41684524404 -0.008219696593 -3509.42601525532 -0.009170011273 -3509.42787060433 -0.001855349014 -3509.42824342578 -0.000372821445 -3509.42830846857 -0.000065042793 -3509.42831666105 -0.000008192483 -3509.42863379486 -0.000317133807 -3509.42863419503 -0.000000400172 -3509.42863393803 0.000000257001 -3509.42863452713 -0.000000589103 -3509.42863453664 -0.000000009504 -3509.42863453765 -0.000000001013 -3509.42863453770 -0.000000000053 -3509.42863453771 -0.000000000002 -3509.42863454 18 3.499723220180e+03 -1.360891729725e+04 3.951105489738e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=720367074. IVT= 247124 IEndB= 247124 NGot= 939524096 MDV= 229555323 LenX= 229555323 LenY= 229479806 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= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.25035189e-01 -1.70838109e+00 5.33742381e-03 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 17 17 17 17 17 17 8 8 7 7 7 7 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.023828033 -0.018308046 0.022062110 0.002126315 0.025887274 0.005088925 -0.001209739 -0.008937440 -0.029595745 0.024338006 -0.017799747 -0.022062083 -0.002030425 0.026353323 -0.004993441 0.001473788 -0.008791994 0.029690802 0.015189501 0.019395208 0.003188224 -0.015884453 0.020607871 -0.004619176 -0.001024190 -0.002316419 -0.005962392 -0.016071456 -0.016088637 0.007562652 -0.008586353 0.018376072 0.000551456 0.022559851 -0.005676281 -0.001322336 -0.026315177 0.001773411 0.001471475 -0.000402145 0.031916130 0.000030602 0.007891578 -0.014911395 -0.003276951 -0.003209336 -0.011074581 0.003615764 -0.008156985 0.013457337 0.000047556 0.034392339 0.029035895 -0.001582050 0.014742066 0.003458228 -0.007435155 -0.014778361 0.005114344 0.007333271 -0.001149154 -0.062650949 0.000089846 0.003431722 0.001800630 0.001572027 -0.003603353 0.001496309 -0.001748425 -0.005609616 -0.007178445 -0.000258739 0.005654778 -0.006442118 0.000218246 -0.010399603 -0.008275376 0.016185301 0.010362119 -0.008251555 -0.015843751 -0.005400416 -0.001002376 0.000226074 0.005496732 -0.000966672 -0.000234089 0.062650949 0.014807807 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -3509.45459250474 -3509.45461121138 -0.000018706642 -3509.45461116461 0.000000046767 -3509.45461146128 -0.000000296665 -3509.45461148635 -0.000000025069 -3509.45461149032 -0.000000003975 -3509.45461149044 -0.000000000116 -3509.45461149038 0.000000000057 -3509.45461149 8 3.498568387661e+03 -1.357677789317e+04 3.935981026145e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=720367074. IVT= 247124 IEndB= 247124 NGot= 939524096 MDV= 229555323 LenX= 229555323 LenY= 229479806 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= 37675 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 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 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 V V V V V V V V V V V V V -100.738665 -100.738650 -100.734013 -100.733979 -100.733336 -100.733306 -18.790429 -18.790411 -14.048116 -14.048114 -14.033728 -14.008867 -14.006750 -14.006746 -10.090895 -10.090870 -10.031932 -10.031920 -10.026545 -10.026532 -10.025776 -9.217282 -9.217268 -9.212681 -9.212647 -9.212030 -9.211999 -7.043229 -7.043215 -7.039353 -7.039318 -7.038880 -7.038850 -7.029471 -7.029457 -7.029107 -7.029093 -7.024450 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0.306898 0.319739 0.320530 0.326307 0.327540 0.333089 0.347252 0.350281 0.353227 0.369996 0.370670 0.393290 0.400305 0.402771 0.413930 0.425352 0.446845 0.480101 0.489880 0.494182 0.530536 0.534413 0.539843 0.542225 0.555783 0.560493 0.570691 0.575815 0.585482 0.595394 0.611453 0.615122 0.616993 0.621307 0.632102 0.638294 0.641930 0.660777 0.666079 0.680096 0.682624 0.686149 0.688806 0.702569 0.704762 0.712191 0.716107 0.726941 0.732492 0.745711 0.759517 0.770076 0.781246 0.797710 0.801122 0.807372 0.827563 0.845638 0.848255 0.851607 0.857326 0.890635 0.904128 0.907830 0.912503 0.919008 0.920382 0.956663 0.965063 0.978557 0.984364 1.003224 1.015406 1.057748 1.061006 1.078913 1.095201 1.130369 1.183138 1.217849 1.273869 1.319485 1.351339 1.396813 1.434426 1.495232 1.501573 1.666676 1.696175 5.840979 5.841927 5.843620 5.843648 5.855545 5.856602 5.867798 5.870334 5.883916 5.884016 5.885914 5.887722 5.888510 5.889428 5.889917 5.892579 5.900598 5.901513 8.547876 8.568560 8.693435 8.698340 8.727890 8.729038 22.352745 22.394174 22.409162 22.442079 22.447816 22.517802 22.532927 31.438996 31.463130 31.471470 31.505117 31.537995 31.548120 41.473214 41.477345 217.420791 217.445379 217.573090 217.577970 217.614703 217.616195 137.016953 137.016953 137.016917 137.016917 137.016878 137.016878 29.117458 29.117460 22.044365 22.044387 22.045722 22.045053 22.045291 22.045960 15.961145 15.961146 15.960314 15.960884 15.956812 15.957724 15.958129 21.398395 21.398393 21.398313 21.398313 21.398322 21.398323 20.479511 20.479509 20.478353 20.478355 20.478067 20.478068 20.497370 20.497369 20.497967 20.497966 20.498007 20.498008 20.498443 20.498444 20.498018 20.498018 20.498757 20.498758 2.147467 2.341518 2.042897 2.086369 2.020172 2.268056 2.323568 2.126784 2.182137 2.127238 3.146489 3.148569 3.159942 3.158369 2.025107 2.103067 1.756386 2.020226 2.084046 1.971722 1.756046 1.749463 1.664258 1.700590 1.778378 1.684038 1.785762 1.792986 1.752363 1.935036 1.975761 1.557261 2.106249 1.798100 1.786544 1.756219 1.574326 1.448291 1.949488 2.115709 2.171042 2.323545 2.288352 2.355714 2.349995 2.351930 2.341529 2.482824 2.482249 2.488866 2.496339 2.613958 2.614931 2.328033 2.388956 2.067501 1.936553 1.921105 1.804920 2.006464 3.008141 3.008591 2.417023 2.668822 2.522771 2.323460 2.402446 2.478838 1.743124 1.681873 1.375501 1.465857 2.269524 1.454686 1.604285 1.728108 2.439660 1.916103 2.292554 2.495918 2.196698 1.717931 2.153368 2.113266 1.914686 2.142105 2.153127 1.363289 1.500705 1.605322 1.785204 1.882392 2.061711 1.970599 2.013396 2.168941 1.885105 2.403855 1.823060 1.826491 2.139362 2.297583 1.998440 2.103944 1.777419 1.539564 1.776151 2.888327 2.185621 1.742892 2.635467 2.911892 3.059487 2.143301 3.488675 2.231669 3.734923 3.020452 3.095003 2.760883 2.786227 3.212709 3.110887 2.400473 2.787648 2.760569 2.630660 2.737348 2.770807 2.571579 2.518888 2.697836 2.789058 2.922338 2.900195 2.689192 2.549091 2.760016 2.792931 2.865363 3.017328 3.193134 3.154905 2.901605 2.765451 2.792418 2.838619 2.833119 2.862258 2.897718 2.959383 2.948002 3.070535 3.032621 2.919317 3.061623 3.141861 3.037689 3.140668 3.098598 3.359907 3.170500 3.038102 3.241179 2.954767 3.216611 3.291530 3.508469 2.772205 2.775889 3.086368 2.961053 2.787906 3.190437 2.837554 3.124287 3.620659 3.841320 3.759517 3.943006 4.080666 4.163180 4.806615 4.827076 16.522956 16.524093 16.525943 16.526137 16.548894 16.548082 16.520447 16.521137 16.518684 16.522311 16.525624 16.540759 16.542132 16.536598 16.563166 16.559303 16.552968 16.541764 34.751636 34.764361 34.786068 34.786573 34.809442 34.810342 57.400686 57.404813 57.399362 57.397977 57.399026 57.382284 57.382812 80.071847 80.073621 80.073228 80.076655 80.071519 80.070793 105.850316 105.850042 561.639573 561.666910 561.807627 561.812558 561.849685 561.851266 3.498568387661D+03 PT3485.900S 2017-04-22T16:25:54.000+02:00 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 Cl Cl Cl Cl Cl Cl O O N N N N N N C C C C C C C H H H H H H H H 0.144931 0.193191 0.177851 0.142965 0.189006 0.176131 -0.343176 -0.345345 -0.321715 -0.333593 -0.089087 -0.090821 -0.102577 -0.604448 0.005321 0.000765 0.105794 0.107806 -0.839174 -0.838919 0.012959 0.324510 0.323517 0.331049 0.328839 0.342937 0.341444 0.329841 0.329997 0.00000 -100.73331 -18.79043 -18.79041 -14.04812 -14.04811 -14.03373 -14.00887 -14.00675 -14.00675 -10.09089 -10.09087 -10.03193 -10.03192 -10.02654 -10.02653 -10.02578 -9.21728 -9.21727 -9.21268 -9.21265 -9.21203 -9.21200 -7.04323 -7.04321 -7.03935 -7.03932 -7.03888 -7.03885 -7.02947 -7.02946 -7.02911 -7.02909 -7.02445 -7.02442 -7.02407 -7.02403 -7.02375 -7.02372 -7.02322 -7.02319 -0.98107 -0.97684 -0.96265 -0.90242 -0.89563 -0.86857 -0.86516 -0.84210 -0.81341 -0.80586 -0.77697 -0.77691 -0.77427 -0.77417 -0.69030 -0.68726 -0.62368 -0.61378 -0.58259 -0.57239 -0.55144 -0.54347 -0.50997 -0.50526 -0.47680 -0.47534 -0.47055 -0.45730 -0.44967 -0.44539 -0.43876 -0.43056 -0.42643 -0.42147 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0.85161 0.85733 0.89063 0.90413 0.90783 0.91250 0.91901 0.92038 0.95666 0.96506 0.97856 0.98436 1.00322 1.01541 1.05775 1.06101 1.07891 1.09520 1.13037 1.18314 1.21785 1.27387 1.31948 1.35134 1.39681 1.43443 1.49523 1.50157 1.66668 1.69617 5.84098 5.84193 5.84362 5.84365 5.85554 5.85660 5.86780 5.87033 5.88392 5.88402 5.88591 5.88772 5.88851 5.88943 5.88992 5.89258 5.90060 5.90151 8.54788 8.56856 8.69343 8.69834 8.72789 8.72904 22.35274 22.39417 22.40916 22.44208 22.44782 22.51780 22.53293 31.43900 31.46313 31.47147 31.50512 31.53800 31.54812 41.47321 41.47734 217.42079 217.44538 217.57309 217.57797 217.61470 217.61619 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 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7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 6 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 N 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 N 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 0.74387 1.22397 0.97486 1.01128 1.09064 0.91657 1.78886 1.79958 1.79811 0.22883 0.22759 0.22779 0.74168 0.88270 0.86295 0.69595 0.87500 0.85003 0.74388 1.22395 0.97507 1.01064 1.09910 0.90363 1.80312 1.77985 1.80350 0.22694 0.22949 0.22692 0.93192 0.62809 0.93712 0.93426 0.46817 0.92361 0.74388 1.22396 0.97495 1.01105 1.09701 0.90406 1.80301 1.80120 1.78225 0.22701 0.22724 0.22928 0.92975 0.90603 0.65893 0.93820 0.88689 0.52361 0.74387 1.22397 0.97486 1.01128 1.09064 0.91657 1.78875 1.79968 1.79813 0.22884 0.22758 0.22778 0.74020 0.88397 0.86317 0.69360 0.87699 0.85036 0.74388 1.22395 0.97507 1.01064 1.09910 0.90362 1.80313 1.77983 1.80350 0.22694 0.22949 0.22692 0.93210 0.62790 0.93712 0.93438 0.46808 0.92362 0.74388 1.22396 0.97495 1.01105 1.09700 0.90407 1.80301 1.80121 1.78224 0.22702 0.22723 0.22928 0.92971 0.90619 0.65879 0.93822 0.88710 0.52346 1.13239 0.85939 0.95275 0.90470 1.17490 1.26926 0.98674 0.36771 0.46480 0.24782 1.13239 0.85939 0.95276 0.90472 1.17355 1.27049 0.98682 0.36664 0.46579 0.24795 1.15908 0.83119 0.82106 0.69663 0.98477 0.95411 1.20046 0.14830 0.06356 0.45802 1.15908 0.83119 0.82106 0.69664 0.98505 0.95379 1.20050 0.14888 0.06296 0.45809 1.15960 0.83048 0.87403 0.72564 0.90199 1.11709 0.95883 -0.04374 0.31857 0.32065 1.15966 0.83044 0.87738 0.72947 1.05547 0.94835 0.95685 0.22823 0.02347 0.32911 1.15966 0.83044 0.87738 0.72942 1.05390 0.94994 0.95686 0.22532 0.02628 0.32912 1.15906 0.83135 0.82435 0.72071 1.01270 0.95608 1.18787 0.20015 0.17883 0.51347 1.17446 0.81414 0.74661 0.48644 0.94005 0.81018 0.77894 0.12978 0.08661 0.06396 1.17446 0.81414 0.74661 0.48647 0.94106 0.80926 0.77883 0.13188 0.08469 0.06387 1.17440 0.81430 0.78686 0.19763 0.86945 0.88870 0.78292 0.06250 0.08664 0.17656 1.17440 0.81430 0.78686 0.19762 0.86962 0.88854 0.78291 0.06424 0.08488 0.17656 1.17496 0.81355 0.72300 0.98215 0.81481 0.76724 0.77291 0.18428 0.20022 0.20601 1.17496 0.81355 0.72302 0.98208 0.81397 0.76800 0.77294 0.18442 0.20004 0.20600 1.17445 0.81430 0.78640 0.21842 0.88048 0.87003 0.77533 0.25335 0.00566 0.18661 0.50224 0.17754 0.50224 0.17754 0.48352 0.17964 0.48350 0.17963 0.48220 0.17258 0.48222 0.17258 0.48723 0.17455 0.48723 0.17455 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 Cl Cl Cl Cl Cl Cl O O N N N N N N C C C C C C C H H H H H H H H 0.059765 0.150754 0.131695 0.059772 0.150733 0.131626 -0.360467 -0.360498 -0.317199 -0.317255 -0.163140 -0.138433 -0.138329 -0.584570 -0.031162 -0.031276 0.160035 0.160077 -0.639128 -0.638978 0.034979 0.320220 0.320221 0.336841 0.336867 0.345216 0.345208 0.338213 0.338213 0.00000 6.75190631e-03 -1.82142864e+00 3.97652857e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0172 -4.6296 0.0001 4.6296 -161.2689 -149.2895 -162.7234 -0.0618 -11.0729 -0.0437 -3.5083 8.4711 -4.9628 -0.0618 -11.0729 -0.0437 0.9022 -319.4228 0.2419 0.4634 -94.1662 0.0325 0.1739 -65.6312 0.1009 2.1783 -11005.5249 -3096.8028 -1046.0143 -14.9843 -408.0802 -18.7915 -0.6424 -218.9219 -0.8713 -2499.1343 -1892.6431 -908.2521 -1.2701 -48.7508 -4.2129 0 -3509.4546115 6.674E-9 4.107E-5 -2.6083234,6.2980429,-3.6897195,-0.0459291,-8.2324662,-0.0325077 C01 [X(C7H8Cl6N6O2)] 0.0067519 -1.8214286 0.0000398 @ -0.000028908 -0.000011370 0.000002336 -0.000013035 0.000005776 -0.000005539 -0.000022980 0.000013780 -0.000010275 0.000041535 -0.000001422 -0.000013846 0.000018110 -0.000002428 0.000010919 0.000016148 0.000002498 -0.000007743 -0.000024970 0.000009290 0.000064602 0.000020310 -0.000030688 -0.000058985 -0.000047663 0.000086752 0.000034099 -0.000001437 0.000019871 -0.000048935 -0.000019492 -0.000055886 -0.000023461 -0.000024664 0.000010388 -0.000023074 0.000001287 0.000008988 0.000015331 -0.000004599 0.000011938 -0.000002153 -0.000094545 -0.000047174 -0.000084138 0.000115314 0.000030894 0.000076061 0.000081331 -0.000037907 -0.000013698 -0.000032843 -0.000028888 0.000081558 0.000127054 -0.000015841 0.000077017 -0.000146482 -0.000022531 -0.000060725 0.000016491 0.000049428 -0.000009590 0.000015877 0.000013366 -0.000000501 -0.000014740 0.000008504 0.000003110 0.000000584 -0.000022849 0.000009402 0.000015009 0.000002242 -0.000001156 0.000041617 0.000009454 -0.000032529 -0.000037193 0.000014458 0.000022064 0.000009765 -0.000009064 -0.000001357 -0.000006882 -0.000011580 0.000001203 412.8319000000001 AuxInfo=1/0/N:15,16,21,17,18,19,20,1,2,3,4,5,6,14,9,10,13,12,11,7,8/E:(1,2)(4,5)(6,7)(8,9,10,11,12,13)(15,16)(17,18)(20,21)/CRV:3.3,4.3,5.3,17.2,18.2,19.2/rA:29ClClClClClClOONNN2N2N2NCCC3C3CCC3HHHHHHHH/rB:;;;;;;;;;;;;;s7s9;s8s10;s9s11s13;s10s11s12;s1s2s3s15;s4s5s6s16;s12s13s14;s15;s16;s9;s10;s7;s8;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000017749 EM64L-G09RevD.01 22-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C7H8Cl6N6O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 412.8319000000001 0 1 AuxInfo=1/0/N:15,16,21,17,18,19,20,1,2,3,4,5,6,14,9,10,13,12,11,7,8/E:(1,2)(4,5)(6,7)(8,9,10,11,12,13)(15,16)(17,18)(20,21)/CRV:3.3,4.3,5.3,17.2,18.2,19.2/rA:29ClClClClClClOONNN2N2N2NCCC3C3CCC3HHHHHHHH/rB:;;;;;;;;;;;;;s7s9;s8s10;s9s11s13;s10s11s12;s1s2s3s15;s4s5s6s16;s12s13s14;s15;s16;s9;s10;s7;s8;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10753.inp" -scrdir="/scratch/" chk=000017749-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 000017749 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 35 35 35 35 35 35 16 16 14 14 14 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 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 3 3 3 3 3 3 0 0 2 2 2 2 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000163 0.000044 0.011444 0.003472 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.563070e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2632.7738612281 274 608 274 105 105 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 29 29 29 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 0 412.8319000000001 AuxInfo=1/0/N:15,16,21,17,18,19,20,1,2,3,4,5,6,14,9,10,13,12,11,7,8/E:(1,2)(4,5)(6,7)(8,9,10,11,12,13)(15,16)(17,18)(20,21)/CRV:3.3,4.3,5.3,17.2,18.2,19.2/rA:29ClClClClClClOONNN2N2N2NCCC3C3CCC3HHHHHHHH/rB:;;;;;;;;;;;;;s7s9;s8s10;s9s11s13;s10s11s12;s1s2s3s15;s4s5s6s16;s12s13s14;s15;s16;s9;s10;s7;s8;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.036638 0.000000 3.050135 3.015926 0.000000 10.498538 9.363650 8.998870 0.000000 9.364231 7.582426 8.145497 3.036636 0.000000 8.997071 8.143243 8.380038 3.050119 3.015914 0.000000 3.189675 3.075944 4.123382 8.008156 6.624458 6.074410 0.000000 8.009857 6.624498 6.077339 3.189931 3.075239 4.123409 6.014116 0.000000 3.150160 4.106128 3.115191 7.702735 7.186675 6.350298 2.437509 5.577536 0.000000 7.703144 7.185730 6.351118 3.149483 4.106188 3.115961 5.576299 2.437619 4.716874 0.000000 5.374988 5.303467 4.388332 5.374633 5.304256 4.388270 3.559091 3.560029 2.359566 2.359658 0.000000 7.246663 7.662817 6.212662 5.186199 6.381548 4.776398 5.761115 4.484087 4.118857 2.330460 2.438123 0.000000 5.187430 6.381422 4.775799 7.245758 7.663460 6.212552 4.483721 5.762081 2.330523 4.118878 2.438129 2.445297 0.000000 7.432820 8.686459 6.843245 7.431350 8.686587 6.843348 6.720967 6.721683 4.671079 4.671033 4.106391 2.341552 2.341534 0.000000 2.815907 2.807761 2.815517 7.704307 6.629683 6.266900 1.455828 5.352109 1.443503 5.027126 2.811881 5.061581 3.687458 5.998074 0.000000 7.704726 6.628928 6.268366 2.815797 2.807881 2.815683 5.351131 1.455914 5.027418 1.443411 2.812195 3.687397 5.061784 5.998079 4.917523 0.000000 4.524079 5.203165 3.955746 6.670118 6.631790 5.521642 3.352783 4.849480 1.384179 3.569217 1.367710 2.734849 1.366935 3.552209 2.483754 4.177615 0.000000 6.670591 6.630864 5.521774 4.523377 5.203552 3.956355 4.848389 3.353201 3.569095 1.384240 1.367652 1.366954 2.734815 3.552219 4.177251 2.483820 2.294520 0.000000 1.900718 1.842695 1.853177 8.928465 7.701707 7.713853 2.475563 6.258059 2.468201 6.308037 4.134581 6.296799 4.712921 7.022823 1.560099 6.112730 3.682977 5.471414 0.000000 8.928279 7.700780 7.715242 1.900639 1.842726 1.853238 6.256629 2.475425 6.308050 2.468232 4.134760 4.712781 6.296771 7.022531 6.112444 1.560151 5.471599 3.683075 7.374991 0.000000 6.536146 7.479511 5.822261 6.534959 7.479833 5.822447 5.531575 5.532302 3.558022 3.558011 2.738519 1.375025 1.374997 1.367872 4.783358 4.783428 2.300463 2.300469 5.902484 5.902341 0.000000 3.799781 2.979604 3.001790 6.787798 5.641399 5.582519 2.029153 4.311729 2.073115 4.287059 2.345992 4.759074 3.919002 6.088899 1.101461 3.979412 2.572803 3.669135 2.180932 5.200494 4.776202 0.000000 6.787853 5.640360 5.583463 3.799725 2.980139 3.001701 4.310827 2.029137 4.287339 2.073116 2.346338 3.919120 4.759405 6.089074 3.979302 1.101464 3.669579 2.572957 5.200462 2.181043 4.776426 3.031124 0.000000 2.751167 4.483200 3.300713 8.635729 8.201263 7.236790 2.960345 6.551953 1.023004 5.587812 3.265726 4.653692 2.452130 4.703845 2.154309 6.008066 2.053380 4.346917 2.716157 7.284542 3.816065 2.996428 5.298535 0.000000 8.636070 8.200350 7.237600 2.750525 4.483343 3.302032 6.550553 2.960552 5.587572 1.023019 3.265623 2.451589 4.653289 4.703263 6.007661 2.154410 4.346732 2.053182 7.284484 2.716460 3.815570 5.298214 2.996562 6.397413 0.000000 2.745599 3.417524 4.424526 8.878570 7.572988 6.826211 0.994438 6.950513 2.661879 6.346240 4.228688 6.245048 4.662143 6.890433 2.018256 6.248435 3.737660 5.491163 2.694715 7.147709 5.820116 2.872674 5.235924 2.838821 7.287741 0.000000 8.880076 7.572991 6.828922 2.746213 3.417134 4.424891 6.950185 0.994432 6.346942 2.661510 4.229045 4.661762 6.245285 6.890360 6.249051 2.018225 5.491608 3.737446 7.148911 2.694847 5.820080 5.236487 2.872590 7.288635 2.838561 7.868941 0.000000 7.225433 8.815185 6.891433 8.412555 9.527908 7.679163 6.886451 7.544944 4.760943 5.571203 4.687207 3.266170 2.515436 1.016703 6.170490 6.841208 3.866599 4.361585 7.067613 7.912702 2.064401 6.427444 6.827052 4.572019 5.679132 6.918333 7.770771 0.000000 8.413986 9.527671 7.679212 7.223781 8.815104 6.891750 7.544097 6.886964 5.571233 4.760867 4.687202 2.515447 3.266148 1.016699 6.841151 6.170405 4.361579 3.866621 7.912977 7.067255 2.064403 6.826831 6.427554 5.679695 4.571399 7.770719 6.918049 1.774981 0.000000 C7H8Cl6N6O2 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 0 412.8319000000001 AuxInfo=1/0/N:15,16,21,17,18,19,20,1,2,3,4,5,6,14,9,10,13,12,11,7,8/E:(1,2)(4,5)(6,7)(8,9,10,11,12,13)(15,16)(17,18)(20,21)/CRV:3.3,4.3,5.3,17.2,18.2,19.2/rA:29ClClClClClClOONNN2N2N2NCCC3C3CCC3HHHHHHHH/rB:;;;;;;;;;;;;;s7s9;s8s10;s9s11s13;s10s11s12;s1s2s3s15;s4s5s6s16;s12s13s14;s15;s16;s9;s10;s7;s8;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2518024 0.0970357 0.0799101 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= 13861 NPrTT= 66162 LenC2= 10655 LenP2D= 31092. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 2.69D-03 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 255 255 255 255 255 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -3509.07457580941 -3505.78382471360 3.290751095808 -3508.62190993052 -2.838085216918 -3509.42411930430 -0.802209373789 -3509.43338780380 -0.009268499494 -3509.45216621222 -0.018778408423 -3509.45377792608 -0.001611713862 -3509.45448423270 -0.000706306619 -3509.45457785027 -0.000093617569 -3509.45459464840 -0.000016798123 -3509.45459940685 -0.000004758453 -3509.45463142750 -0.000032020647 -3509.45463179446 -0.000000366968 -3509.45463139371 0.000000400752 -3509.45463205900 -0.000000665289 -3509.45463206617 -0.000000007165 -3509.45463206637 -0.000000000204 -3509.45463206664 -0.000000000267 -3509.45463206665 -0.000000000015 -3509.45463207 19 3.498568426911e+03 -1.357677799179e+04 3.935981071581e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=720367514. IVT= 247564 IEndB= 247564 NGot= 939524096 MDV= 229554883 LenX= 229554883 LenY= 229479366 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= 37675 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 939523528 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=720129051. 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= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 1.97D-14 1.11D-09 XBig12= 4.14D+02 7.23D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 1.97D-14 1.11D-09 XBig12= 1.28D+02 2.48D+00. 87 vectors produced by pass 2 Test12= 1.97D-14 1.11D-09 XBig12= 1.17D+00 1.04D-01. 87 vectors produced by pass 3 Test12= 1.97D-14 1.11D-09 XBig12= 2.88D-03 6.58D-03. 84 vectors produced by pass 4 Test12= 1.97D-14 1.11D-09 XBig12= 1.14D-06 1.07D-04. 26 vectors produced by pass 5 Test12= 1.97D-14 1.11D-09 XBig12= 2.86D-10 2.01D-06. 3 vectors produced by pass 6 Test12= 1.97D-14 1.11D-09 XBig12= 4.40D-14 1.81D-08. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 461 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 197.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 216.986 -0.003 230.777 23.196 0.009 144.720 352.057 -0.008 428.596 61.696 0.026 273.417 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2571.100S 2017-04-22T16:36:48.000+02:00 -100.73867 -100.73865 -100.73401 -100.73398 -100.73333 -100.73330 -18.79043 -18.79041 -14.04811 -14.04811 -14.03373 -14.00886 -14.00675 -14.00675 -10.09089 -10.09087 -10.03193 -10.03192 -10.02654 -10.02653 -10.02578 -9.21729 -9.21727 -9.21268 -9.21265 -9.21203 -9.21199 -7.04323 -7.04322 -7.03935 -7.03932 -7.03888 -7.03885 -7.02947 -7.02946 -7.02911 -7.02909 -7.02445 -7.02441 -7.02407 -7.02403 -7.02375 -7.02372 -7.02321 -7.02318 -0.98107 -0.97684 -0.96265 -0.90242 -0.89563 -0.86857 -0.86516 -0.84210 -0.81341 -0.80586 -0.77697 -0.77691 -0.77427 -0.77417 -0.69030 -0.68726 -0.62368 -0.61378 -0.58259 -0.57239 -0.55144 -0.54347 -0.50997 -0.50526 -0.47680 -0.47534 -0.47055 -0.45730 -0.44966 -0.44539 -0.43876 -0.43056 -0.42643 -0.42147 -0.39882 -0.39251 -0.35623 -0.35064 -0.33233 -0.32984 -0.32132 -0.31849 -0.31800 -0.31622 -0.31617 -0.30349 -0.30276 -0.29350 -0.29342 -0.29048 -0.28954 -0.27838 -0.27820 -0.26576 -0.26330 -0.23617 -0.23078 -0.22861 -0.22676 -0.22406 -0.10465 -0.10459 -0.06304 -0.06163 -0.06077 -0.05763 -0.04407 -0.04276 0.03971 0.04178 0.05579 0.06334 0.06980 0.07352 0.09688 0.10163 0.11268 0.11596 0.13646 0.13689 0.15151 0.15730 0.16829 0.17936 0.18183 0.20674 0.22131 0.22626 0.25253 0.25679 0.27731 0.28117 0.29318 0.29779 0.30435 0.30690 0.31974 0.32054 0.32630 0.32755 0.33309 0.34726 0.35029 0.35324 0.37000 0.37068 0.39329 0.40030 0.40277 0.41392 0.42536 0.44685 0.48011 0.48989 0.49418 0.53055 0.53442 0.53986 0.54224 0.55579 0.56050 0.57070 0.57582 0.58548 0.59540 0.61146 0.61512 0.61699 0.62131 0.63210 0.63830 0.64194 0.66078 0.66607 0.68010 0.68262 0.68618 0.68881 0.70258 0.70479 0.71220 0.71610 0.72695 0.73250 0.74571 0.75952 0.77008 0.78124 0.79771 0.80113 0.80738 0.82756 0.84564 0.84826 0.85161 0.85732 0.89063 0.90413 0.90783 0.91251 0.91901 0.92038 0.95666 0.96506 0.97855 0.98436 1.00323 1.01541 1.05776 1.06101 1.07892 1.09520 1.13036 1.18314 1.21785 1.27387 1.31948 1.35133 1.39681 1.43442 1.49524 1.50156 1.66668 1.69618 5.84099 5.84194 5.84363 5.84366 5.85555 5.85660 5.86779 5.87033 5.88391 5.88402 5.88591 5.88772 5.88851 5.88943 5.88992 5.89258 5.90060 5.90151 8.54788 8.56856 8.69344 8.69834 8.72789 8.72904 22.35275 22.39418 22.40916 22.44208 22.44782 22.51780 22.53293 31.43900 31.46313 31.47147 31.50512 31.53800 31.54812 41.47321 41.47734 217.42079 217.44538 217.57309 217.57797 217.61471 217.61620 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 Cl Cl Cl Cl Cl Cl O O N N N N N N C C C C C C C H H H H H H H H 0.059754 0.150737 0.131684 0.059760 0.150718 0.131617 -0.360478 -0.360511 -0.317212 -0.317270 -0.163204 -0.138432 -0.138325 -0.584567 -0.031158 -0.031256 0.160073 0.160114 -0.639073 -0.638938 0.034978 0.320213 0.320213 0.336840 0.336866 0.345220 0.345211 0.338212 0.338212 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 Cl Cl Cl Cl O O N N N N N N C C C C C C C 0.059754 0.150737 0.131684 0.059760 0.150718 0.131617 -0.015258 -0.015300 0.019628 0.019596 -0.163204 -0.138432 -0.138325 0.091858 0.289056 0.288957 0.160073 0.160114 -0.639073 -0.638938 0.034978 0.00000 9.47229583e-04 1.82142501e+00 1.92088631e-04 2.16985745e+02 -2.74113230e-03 2.30777041e+02 2.31960577e+01 8.63299029e-03 1.44720064e+02 -7.1228 -1.7245 -0.0011 0.0006 0.0012 4.1850 17.8180 20.3060 27.1845 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 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 17.8046 20.2185 27.1809 34.4294 39.7612 57.3284 76.7857 134.8596 141.9771 155.0025 170.4832 174.9481 187.4477 190.3242 191.8985 217.6136 220.4351 248.9702 249.0526 262.2659 263.5667 300.1987 307.9040 336.3415 341.9662 371.7297 374.3348 380.4942 419.6821 471.4236 501.5789 502.4607 516.7369 548.2622 557.0612 569.8697 576.2461 624.4273 631.1982 651.7643 666.2434 712.7682 714.6105 757.2922 757.4002 769.8761 798.1256 814.6465 902.3767 931.3756 937.5893 987.6172 993.9397 1027.7520 1034.9708 1089.5532 1139.4393 1161.8790 1244.7230 1246.8590 1250.6483 1274.5319 1294.8346 1358.1390 1391.5639 1396.8939 1400.9394 1445.1281 1489.6019 1515.9977 1531.7048 1556.8108 1625.6134 3097.5539 3099.0318 3516.3578 3516.4893 3539.3465 3540.0526 3556.3133 3714.9180 20.1662 16.2000 20.1459 12.9019 10.7007 10.0355 9.9260 9.0998 11.4333 9.0768 12.3147 14.5697 18.4077 9.6182 8.6585 5.2865 7.7490 10.5114 11.1538 17.5530 11.6271 10.3057 8.1841 1.2665 1.3268 6.1355 12.2985 6.3732 6.4946 3.9564 5.0190 1.2186 5.2947 1.0477 6.1791 3.3001 3.5782 1.6739 1.4689 4.3891 7.2545 8.4164 7.9779 9.9359 9.8333 8.5862 11.6862 6.5692 12.6062 5.1483 4.7994 8.0148 3.3933 3.7832 5.7875 4.6965 2.6984 2.4106 2.3329 1.4421 1.4365 1.3438 2.1137 2.2410 1.4487 1.1073 1.4908 3.7658 3.9197 3.6340 2.8103 2.7562 2.1622 1.0853 1.0849 1.0656 1.0656 1.0768 1.0767 1.0446 1.1059 0.0038 0.0039 0.0088 0.0090 0.0100 0.0194 0.0345 0.0975 0.1358 0.1285 0.2109 0.2627 0.3811 0.2053 0.1879 0.1475 0.2218 0.3839 0.4076 0.7114 0.4759 0.5472 0.4571 0.0844 0.0914 0.4995 1.0154 0.5436 0.6740 0.5180 0.7440 0.1813 0.8330 0.1856 1.1298 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