Gaussian 09 GINC-KIMIK2019 CBGUSER 000035487 EM64L-G09RevD.01 5-May-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 371.9732999999998 0 1 AuxInfo=1/0/N:22,18,19,16,17,14,21,11,13,12,15,20,4,1,2,3,10,9,6,8,7,5/E:(2,3)(4,5)(14,15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,17.2,18.2,20.2,22.1/rA:31ClClClClO1NNN2N2N2C3C3C3C3C3C3C3C3C3CC3CHHHHHHHHH/rB:;;;;;;;;;s6;s7s8s9;s8s10;s9s10;s5s6s7;s11;s11;s16;s17;s1s2s3s13;s4s18s19;s14;s6;s7;s16;s17;s18;s19;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30039.inp" -scrdir="/scratch/" chk=000035487.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 000035487 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 35 35 35 35 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 2 3 4 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 13 14 16 16 17 17 18 18 19 19 22 22 22 20 20 20 21 15 11 15 23 12 15 24 12 13 12 14 13 14 16 17 20 22 18 25 19 26 21 27 21 28 29 30 31 1.8106 1.8085 1.8099 1.7208 1.2269 1.395 1.4163 1.017 1.4149 1.4041 1.0162 1.3375 1.3427 1.3375 1.3428 1.3429 1.3427 1.3948 1.3949 1.491 1.4906 1.3948 1.0871 1.3949 1.0805 1.395 1.0871 1.3949 1.0873 1.0944 1.094 1.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 15 12 12 15 12 12 13 6 6 16 7 7 8 8 8 10 9 9 10 5 5 6 11 11 18 11 11 19 16 16 21 17 17 21 1 1 1 2 2 3 4 4 18 14 14 14 29 29 30 6 6 6 7 7 7 8 9 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 22 22 22 15 23 23 15 24 24 13 14 14 16 17 17 8 9 9 10 20 20 10 22 22 6 7 7 18 25 25 19 26 26 21 27 27 21 28 28 2 3 13 3 13 13 18 19 19 29 30 31 30 31 31 128.621 115.4734 115.9056 127.9867 114.5381 117.4752 112.9201 112.9126 113.3634 120.0003 120.0005 119.9992 116.2553 116.2075 127.5372 126.628 116.682 116.69 126.6387 116.667 116.6943 124.6949 125.3325 109.9726 120.0009 120.7848 119.2142 120.0021 124.4926 115.5053 120.0075 119.2004 120.7921 120.0012 119.274 120.7248 105.5717 107.8736 110.8312 105.7878 115.7304 110.6073 120.0038 120.0071 119.9891 110.3592 109.801 111.1923 108.7877 108.1135 108.523 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 15 15 23 23 11 11 23 23 15 15 24 24 12 12 24 24 13 13 12 12 14 14 12 12 14 14 13 13 6 6 17 17 6 6 16 16 8 8 8 10 10 10 9 9 9 10 10 10 11 11 25 25 11 11 26 26 16 16 27 27 17 17 28 28 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 11 11 11 11 15 15 15 15 12 12 12 12 15 15 15 15 12 12 13 13 12 12 14 14 13 13 14 14 16 16 16 16 17 17 17 17 20 20 20 20 20 20 22 22 22 22 22 22 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 16 17 16 17 5 7 5 7 8 9 8 9 5 6 5 6 7 9 10 20 7 8 10 22 8 20 9 22 18 25 18 25 19 26 19 26 1 2 3 1 2 3 29 30 31 29 30 31 21 27 21 27 21 28 21 28 4 19 4 19 4 18 4 18 179.9935 0.0172 -0.0111 -179.9873 0.0064 179.9986 -179.989 0.0032 0.1025 -179.9501 -179.9515 -0.0041 -0.0065 -179.9987 -179.9512 0.0567 179.9174 -0.023 0.0259 -179.921 -179.923 0.0175 -0.0136 179.9841 -0.023 179.9239 0.0162 -179.9815 -179.9763 0.0148 0.0 179.9911 179.981 -0.0173 0.0047 -179.9936 -120.0522 0.0934 120.3504 59.9955 -179.8589 -59.6019 -45.3276 74.5876 -165.2977 134.6704 -105.4145 14.7003 -0.0095 179.9915 179.9992 0.0003 0.0 -179.9967 179.9985 0.0018 179.9767 0.0142 -0.0244 -179.9868 -179.9719 -0.0095 0.0247 179.9872 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 157 186 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 31 31 31 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= 68381 LenC2= 10380 LenP2D= 31426. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 5.79D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00883 0.00886 0.01476 0.01495 0.01554 0.01571 0.01612 0.01633 0.01635 0.01757 0.02001 0.02033 0.02155 0.02156 0.02156 0.02156 0.02156 0.02156 0.02157 0.02157 0.02449 0.02459 0.02508 0.02723 0.07313 0.07550 0.11007 0.11282 0.13787 0.15125 0.16000 0.16000 0.16000 0.16003 0.16011 0.16074 0.16252 0.16479 0.21522 0.22247 0.22437 0.23216 0.24051 0.24663 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25060 0.25197 0.25285 0.25337 0.26325 0.28456 0.29841 0.32985 0.33907 0.34298 0.34349 0.34381 0.35104 0.35129 0.35155 0.35434 0.38095 0.42023 0.42289 0.43480 0.44536 0.44793 0.44960 0.45227 0.46385 0.46472 0.47023 0.47580 0.51666 0.52185 0.53471 0.55368 0.57051 0.57346 0.60903 0.91711 RFO step: Lambda=-1.98047178D-06. 1 2 3 0.00224118 0.00000555 0.00000000 0.00000203 0.00000069 0.00000069 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 3.53033 3.47035 3.52968 3.44464 2.36521 2.69267 2.65104 1.93204 2.62306 2.70855 1.93703 2.58710 2.55800 2.60054 2.58263 2.57813 2.59501 2.68598 2.68458 2.90374 2.83711 2.66169 2.07397 2.66655 2.06132 2.66163 2.06617 2.65899 2.06682 2.08362 2.09028 2.07758 2.21805 1.99953 2.06561 2.25518 1.93913 2.08887 1.98770 2.01861 2.00869 2.04208 2.15410 2.08700 2.12015 1.97931 2.18372 2.20926 2.05619 2.01774 2.15839 2.06080 2.06399 2.18547 2.17455 1.92316 2.10732 2.09956 2.07631 2.08792 2.09095 2.10432 2.07411 2.10368 2.10539 2.09228 2.09098 2.09992 1.90265 1.89819 1.89407 1.90277 1.96988 1.89514 2.07986 2.08559 2.11774 1.92934 1.91770 1.92257 1.86905 1.92864 1.89552 3.14138 -0.00023 -0.00067 3.14091 0.00146 3.14103 -3.13967 -0.00009 0.00223 -3.13944 -3.14026 0.00126 0.00062 -3.13897 -3.14001 0.00359 -3.14057 0.00111 -0.00162 3.14079 3.13978 -0.00189 0.00318 -3.13186 0.00280 -3.13960 -0.00357 3.13146 -3.14157 0.00002 0.00004 -3.14157 3.14156 -0.00007 -0.00004 3.14151 -2.11045 0.00040 2.11214 1.03187 -3.14047 -1.02872 -0.76873 1.29041 -2.90520 2.37905 -1.84499 0.24259 -0.00002 3.14157 3.14159 -0.00001 0.00002 -3.14158 -3.14153 0.00006 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00001 -3.14159 0.00004 -0.00016 0.00004 0.00007 0.00002 0.00015 0.00017 0.00004 -0.00001 -0.00003 -0.00001 -0.00037 0.00029 0.00004 -0.00011 -0.00014 0.00008 -0.00005 0.00009 -0.00010 -0.00002 0.00007 0.00001 0.00010 -0.00003 -0.00002 0.00002 0.00005 0.00001 0.00000 0.00004 0.00003 0.00028 -0.00012 -0.00016 -0.00002 0.00003 0.00000 0.00004 0.00007 -0.00006 -0.00013 0.00016 -0.00002 0.00003 0.00000 -0.00003 -0.00001 -0.00007 0.00008 -0.00001 0.00009 -0.00008 0.00018 -0.00001 -0.00017 0.00002 0.00000 -0.00001 0.00001 0.00005 -0.00007 0.00002 -0.00002 -0.00001 -0.00003 0.00002 0.00002 0.00002 0.00001 0.00002 0.00003 -0.00006 -0.00002 -0.00002 0.00002 0.00000 -0.00010 0.00010 -0.00004 0.00002 0.00004 -0.00003 -0.00001 -0.00001 0.00000 0.00000 -0.00005 0.00007 -0.00006 0.00006 0.00003 -0.00005 0.00002 -0.00006 0.00006 -0.00006 0.00007 -0.00005 -0.00004 0.00006 -0.00004 -0.00001 0.00009 0.00000 -0.00007 0.00013 -0.00003 -0.00006 0.00009 -0.00012 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00002 0.00002 0.00000 -0.00011 -0.00009 -0.00007 0.00008 0.00011 0.00012 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 0.00003 0.00052 0.00004 -0.00041 -0.00001 -0.00010 -0.00005 -0.00001 0.00031 0.00007 0.00004 0.00034 -0.00006 0.00003 0.00033 0.00009 -0.00016 0.00017 0.00006 0.00005 0.00000 -0.00011 0.00004 -0.00014 0.00005 0.00009 0.00006 0.00007 0.00006 -0.00001 0.00004 -0.00002 -0.00042 0.00029 0.00014 0.00035 -0.00023 -0.00011 -0.00005 0.00027 -0.00010 0.00007 0.00012 -0.00019 0.00030 -0.00001 -0.00029 0.00028 0.00002 -0.00030 -0.00011 -0.00002 0.00010 -0.00035 0.00045 -0.00010 0.00008 0.00003 -0.00011 0.00003 -0.00017 0.00014 0.00016 -0.00012 -0.00004 0.00025 -0.00015 -0.00009 0.00010 0.00009 0.00003 0.00008 -0.00031 0.00003 0.00018 0.00014 -0.00032 -0.00014 0.00016 -0.00006 -0.00009 0.00014 0.00000 0.00000 -0.00001 0.00009 0.00008 -0.00041 0.00046 -0.00051 0.00037 0.00010 -0.00047 0.00007 -0.00050 0.00028 -0.00059 0.00032 -0.00055 -0.00003 0.00061 -0.00046 -0.00027 0.00083 0.00023 -0.00136 0.00202 -0.00053 -0.00071 0.00149 -0.00189 -0.00002 -0.00001 -0.00001 0.00000 0.00002 0.00001 0.00001 0.00000 0.00007 0.00002 -0.00007 0.00024 0.00019 0.00010 -0.00189 -0.00199 -0.00193 0.00130 0.00120 0.00127 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00175 -0.00003 0.00124 0.00002 0.00029 0.00004 0.00005 -0.00048 -0.00012 -0.00013 -0.00122 0.00039 0.00006 -0.00098 -0.00046 0.00044 -0.00050 -0.00019 -0.00041 -0.00001 0.00029 -0.00012 0.00037 -0.00011 -0.00031 -0.00015 -0.00020 -0.00016 -0.00004 -0.00003 0.00005 0.00106 -0.00058 -0.00047 -0.00064 0.00058 0.00005 0.00021 -0.00041 -0.00001 -0.00009 -0.00049 0.00057 -0.00041 0.00001 0.00041 -0.00049 -0.00035 0.00084 0.00030 0.00023 -0.00055 0.00078 -0.00076 -0.00002 -0.00027 -0.00002 0.00028 -0.00007 0.00055 -0.00048 -0.00044 0.00031 0.00013 -0.00076 0.00045 0.00031 -0.00017 -0.00021 0.00000 -0.00011 0.00061 -0.00014 -0.00056 -0.00040 0.00096 -0.00016 0.00026 -0.00003 0.00034 -0.00028 -0.00012 -0.00026 -0.00032 0.00002 -0.00004 -0.00162 0.00253 -0.00191 0.00225 0.00069 -0.00111 0.00043 -0.00137 0.00237 -0.00175 0.00265 -0.00147 -0.00098 0.00104 -0.00087 -0.00003 0.00179 -0.00008 -0.00119 0.00220 -0.00024 -0.00107 0.00134 -0.00205 -0.00009 -0.00007 -0.00003 -0.00002 0.00006 0.00004 0.00000 -0.00002 -0.00072 -0.00054 -0.00038 0.00004 0.00022 0.00037 -0.00075 -0.00027 -0.00028 0.00245 0.00293 0.00293 0.00004 0.00002 0.00003 0.00000 0.00002 0.00000 0.00004 0.00002 -0.00002 -0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00123 0.00001 0.00084 0.00000 0.00019 -0.00001 0.00004 -0.00017 -0.00005 -0.00008 -0.00087 0.00033 0.00010 -0.00064 -0.00037 0.00028 -0.00033 -0.00013 -0.00036 -0.00001 0.00018 -0.00007 0.00023 -0.00006 -0.00022 -0.00009 -0.00013 -0.00010 -0.00005 0.00000 0.00003 0.00063 -0.00030 -0.00033 -0.00029 0.00035 -0.00006 0.00016 -0.00014 -0.00011 -0.00002 -0.00037 0.00039 -0.00011 0.00000 0.00011 -0.00021 -0.00033 0.00054 0.00019 0.00021 -0.00046 0.00043 -0.00032 -0.00012 -0.00019 0.00001 0.00018 -0.00004 0.00039 -0.00034 -0.00028 0.00019 0.00009 -0.00052 0.00030 0.00022 -0.00006 -0.00012 0.00002 -0.00004 0.00030 -0.00011 -0.00038 -0.00026 0.00064 -0.00030 0.00042 -0.00009 0.00025 -0.00014 -0.00012 -0.00026 -0.00033 0.00011 0.00004 -0.00204 0.00300 -0.00242 0.00261 0.00079 -0.00158 0.00050 -0.00187 0.00266 -0.00234 0.00297 -0.00202 -0.00100 0.00165 -0.00133 -0.00029 0.00262 0.00015 -0.00255 0.00422 -0.00077 -0.00178 0.00283 -0.00395 -0.00011 -0.00008 -0.00004 -0.00002 0.00008 0.00005 0.00001 -0.00002 -0.00064 -0.00052 -0.00045 0.00028 0.00040 0.00047 -0.00264 -0.00226 -0.00220 0.00375 0.00413 0.00419 0.00005 0.00002 0.00002 0.00000 0.00001 -0.00001 0.00004 0.00003 -0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 3.53034 3.46911 3.52969 3.44547 2.36521 2.69286 2.65103 1.93209 2.62289 2.70850 1.93694 2.58623 2.55833 2.60063 2.58199 2.57776 2.59530 2.68565 2.68445 2.90337 2.83710 2.66187 2.07390 2.66678 2.06126 2.66141 2.06608 2.65886 2.06672 2.08357 2.09029 2.07761 2.21868 1.99923 2.06527 2.25490 1.93948 2.08881 1.98786 2.01847 2.00858 2.04206 2.15373 2.08739 2.12004 1.97931 2.18383 2.20905 2.05585 2.01828 2.15858 2.06101 2.06353 2.18590 2.17423 1.92304 2.10713 2.09957 2.07648 2.08788 2.09133 2.10397 2.07383 2.10387 2.10548 2.09177 2.09127 2.10014 1.90258 1.89807 1.89409 1.90274 1.97017 1.89503 2.07948 2.08533 2.11838 1.92904 1.91812 1.92248 1.86930 1.92850 1.89540 3.14111 -0.00056 -0.00056 3.14095 -0.00058 -3.13915 3.14110 0.00253 0.00302 -3.14102 -3.13976 -0.00061 0.00328 -3.14131 -3.13704 0.00156 -3.14157 0.00277 -0.00295 3.14050 -3.14078 -0.00174 0.00063 -3.12763 0.00203 -3.14138 -0.00074 3.12751 3.14151 -0.00007 0.00000 -3.14158 -3.14154 -0.00002 -0.00003 3.14149 -2.11109 -0.00012 2.11169 1.03215 -3.14006 -1.02825 -0.77137 1.28815 -2.90740 2.38281 -1.84086 0.24678 0.00003 -3.14159 -3.14158 -0.00001 0.00004 -3.14158 -3.14149 0.00008 3.14157 -0.00002 0.00000 3.14159 3.14158 -0.00001 0.00002 -3.14158 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000374 0.000076 0.009873 0.002242 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.697660e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 2 3 4 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 13 14 16 16 17 17 18 18 19 19 22 22 22 20 20 20 21 15 11 15 23 12 15 24 12 13 12 14 13 14 16 17 20 22 18 25 19 26 21 27 21 28 29 30 31 1.8682 1.8364 1.8678 1.8228 1.2516 1.4249 1.4029 1.0224 1.3881 1.4333 1.025 1.369 1.3536 1.3761 1.3667 1.3643 1.3732 1.4214 1.4206 1.5366 1.5013 1.4085 1.0975 1.4111 1.0908 1.4085 1.0934 1.4071 1.0937 1.1026 1.1061 1.0994 -DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 11 11 15 12 12 15 12 12 13 6 6 16 7 7 8 8 8 10 9 9 10 5 5 6 11 11 18 11 11 19 16 16 21 17 17 21 1 1 1 2 2 3 4 4 18 14 14 14 29 29 30 6 6 6 7 7 7 8 9 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 22 22 22 15 23 23 15 24 24 13 14 14 16 17 17 8 9 9 10 20 20 10 22 22 6 7 7 18 25 25 19 26 26 21 27 27 21 28 28 2 3 13 3 13 13 18 19 19 29 30 31 30 31 31 127.0848 114.5648 118.3505 129.2126 111.1039 119.6835 113.8867 115.6579 115.0893 117.0025 123.4211 119.5764 121.4757 113.4062 125.1181 126.5813 117.8107 115.608 123.6664 118.0749 118.2576 125.2184 124.5925 110.1889 120.7404 120.2959 118.9637 119.629 119.8024 120.5686 118.8378 120.5321 120.6301 119.8791 119.8042 120.3167 109.0138 108.7585 108.5222 109.0208 112.8656 108.5838 119.1672 119.4954 121.3373 110.5433 109.8763 110.1549 107.0887 110.5028 108.6055 -DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 15 15 23 23 11 11 23 23 15 15 24 24 12 12 24 24 13 13 12 12 14 14 12 12 14 14 13 13 6 6 17 17 6 6 16 16 8 8 8 10 10 10 9 9 9 10 10 10 11 11 25 25 11 11 26 26 16 16 27 27 17 17 28 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 11 11 11 11 15 15 15 15 12 12 12 12 15 15 15 15 12 12 13 13 12 12 14 14 13 13 14 14 16 16 16 16 17 17 17 17 20 20 20 20 20 20 22 22 22 22 22 22 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 16 17 16 17 5 7 5 7 8 9 8 9 5 6 5 6 7 9 10 20 7 8 10 22 8 20 9 22 18 25 18 25 19 26 19 26 1 2 3 1 2 3 29 30 31 29 30 31 21 27 21 27 21 28 21 28 4 19 4 19 4 18 4 179.9875 -0.0131 -0.0385 179.9608 0.0835 -180.032 180.1104 -0.0051 0.128 -179.8767 -179.9234 0.072 0.0358 -179.8496 -179.9091 0.2055 -179.9413 0.0639 -0.0927 179.9541 -180.1037 -0.1085 0.1824 -179.4421 0.1602 -179.8858 -0.2047 179.4192 180.0015 0.0009 0.0022 -179.9984 -180.0017 -0.0039 -0.0023 179.9954 -120.9198 0.0228 121.0169 59.1219 -179.9355 -58.9414 -44.045 73.9352 -166.4555 136.3098 -105.7101 13.8993 -0.001 -180.0011 -180.0004 -0.0005 0.0014 -179.999 -179.9964 0.0032 179.9997 0.0 -0.0002 180.0001 180.0001 -0.0002 0.0005 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 0 371.9732999999998 AuxInfo=1/0/N:22,18,19,16,17,14,21,11,13,12,15,20,4,1,2,3,10,9,6,8,7,5/E:(2,3)(4,5)(14,15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,17.2,18.2,20.2,22.1/rA:31ClClClClO1NNN2N2N2C3C3C3C3C3C3C3C3C3CC3CHHHHHHHHH/rB:;;;;;;;;;s6;s7s8s9;s8s10;s9s10;s5s6s7;s11;s11;s16;s17;s1s2s3s13;s4s18s19;s14;s6;s7;s16;s17;s18;s19;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.882160 0.000000 2.926635 2.885709 0.000000 12.455095 10.218510 12.459393 0.000000 5.852864 3.938038 5.856181 6.829966 0.000000 7.736395 6.199250 7.735249 5.905731 2.342980 0.000000 5.928538 4.972091 5.925092 8.146753 2.338723 2.310004 0.000000 3.719121 2.910893 3.717656 9.544971 2.741372 4.250924 2.337731 0.000000 5.105444 5.217977 5.097919 10.482640 4.296831 4.612208 2.337177 2.399500 0.000000 3.125591 4.036540 3.116343 11.891584 5.132046 6.330811 4.084170 2.399590 2.399547 0.000000 8.721624 6.908352 8.722137 4.510693 2.986531 1.395039 3.668883 5.387961 5.992653 7.597539 0.000000 4.751197 4.245239 4.746915 9.412023 2.986725 3.687142 1.414896 1.337459 1.337521 2.669274 5.001663 0.000000 2.724171 2.799083 2.719929 10.856547 4.029810 5.576523 3.529866 1.342740 2.681096 1.342924 6.730590 2.233949 0.000000 4.343072 5.037340 4.333389 11.637385 5.145712 5.838874 3.529502 2.680982 1.342774 1.342715 7.192861 2.233933 2.244206 0.000000 6.354429 4.833243 6.354275 6.879334 1.226933 1.416313 1.404141 2.872269 3.681929 5.070884 2.533485 2.533595 4.211260 4.764225 0.000000 10.033302 8.297452 10.032675 4.000017 4.366335 2.416068 4.693530 6.640944 6.926811 8.744929 1.394791 6.092068 7.976069 8.200326 3.770422 0.000000 8.574017 6.460068 8.577521 4.000024 2.835466 2.416148 4.341957 5.545540 6.657134 7.902472 1.394883 5.493349 6.857247 7.727121 2.978233 2.415919 0.000000 11.077683 9.163945 11.078451 2.703332 5.322695 3.690538 5.999116 7.803659 8.273734 9.997566 2.415882 7.373600 9.146344 9.524927 4.946198 1.394816 2.789643 0.000000 9.775674 7.540812 9.780232 2.703263 4.160176 3.690740 5.728383 6.895624 8.049448 9.269784 2.416088 6.887337 8.189118 9.120839 4.372629 2.789778 1.394946 2.415972 0.000000 1.810571 1.808501 1.809853 11.336642 4.606772 6.540690 4.750906 2.413265 4.172058 2.413521 7.532658 3.604308 1.490963 3.613202 5.126172 8.861835 7.398953 9.916008 8.633731 0.000000 10.962059 8.831081 10.965114 1.720800 5.239627 4.184931 6.433055 7.913488 8.767222 10.231431 2.789893 7.715805 9.240152 9.934777 5.188304 2.416149 2.416067 1.395007 1.394871 9.815013 0.000000 5.280237 6.402526 5.268312 12.895161 6.575641 7.015412 4.749913 4.171621 2.412819 2.413122 8.401025 3.603897 3.612977 1.490639 6.078427 9.291213 9.056658 10.654638 10.450864 4.826620 11.179095 0.000000 8.168970 6.889579 8.165686 6.409253 3.201396 1.017041 2.375020 4.620828 4.440647 6.443759 2.049620 3.780842 5.881860 5.750583 2.073391 2.546401 3.304699 3.935360 4.463771 7.006331 4.712676 6.767472 0.000000 6.726003 5.964365 6.720918 8.283354 3.207674 2.395578 1.016208 3.226294 2.443200 4.599810 3.781328 2.056421 4.288466 3.773381 2.078685 4.545168 4.725878 5.920615 6.060596 5.614134 6.564463 4.752199 2.015683 0.000000 10.351736 8.829269 10.349245 4.849845 4.907584 2.662886 4.709632 6.868073 6.770919 8.790068 2.163213 6.122689 8.168689 8.092482 4.078165 1.087142 3.406361 2.146530 3.876846 9.195590 3.395984 9.049096 2.351832 4.328839 0.000000 7.705189 5.469200 7.710388 4.803395 2.161209 2.722901 4.133486 4.892256 6.338853 7.288906 2.195528 5.078638 6.149027 7.280515 2.732280 3.422907 1.080538 3.867788 2.100358 6.535376 3.362760 8.682518 3.725752 4.730804 4.340486 0.000000 12.082107 10.227181 12.082130 2.866519 6.356005 4.559949 6.838071 8.760158 9.049442 10.890404 3.395566 8.238327 10.099862 10.335668 5.888606 2.146325 3.876641 1.087075 3.406414 10.927547 2.163428 11.391487 4.624015 6.639512 2.455770 4.954836 0.000000 9.875341 7.496730 9.881885 2.865320 4.552566 4.561060 6.411186 7.274993 8.681829 9.674013 3.396452 7.450153 8.508758 9.664099 5.014235 3.876983 2.147394 3.406175 1.087269 8.772841 2.162758 11.050395 5.414212 6.862239 4.964081 2.392031 4.313336 0.000000 6.243529 7.072637 5.879508 12.901384 6.849541 7.013075 4.850930 4.666397 2.623407 3.216508 8.401751 3.897541 4.299317 2.134205 6.220408 9.186318 9.166868 10.565454 10.548679 5.581629 11.183722 1.094400 6.652210 4.680729 8.853289 8.886650 11.240147 11.213034 0.000000 5.552307 6.919800 6.041341 13.119422 6.946726 7.251796 5.054486 4.657407 2.813097 3.037807 8.633201 4.014686 4.172587 2.126887 6.391886 9.464885 9.341142 10.833284 10.725487 5.377356 11.405715 1.093986 6.945316 4.968000 9.173105 9.012420 11.534693 11.354475 1.779243 0.000000 5.110503 6.513563 4.946946 13.756239 7.260702 7.921800 5.625539 4.680065 3.323442 2.511943 9.291860 4.369754 3.841235 2.144689 6.893454 10.242072 9.858750 11.589529 11.252334 4.799841 12.049013 1.094556 7.741671 5.730126 10.047393 9.404445 12.358925 11.790565 1.772177 1.776420 0.000000 0.4235362 0.0722405 0.0640830 -14.07587 -14.06299 -14.04536 -14.04250 -14.03930 -10.07674 -10.06115 -10.05274 -10.02726 -10.01607 -9.96883 -9.96050 -9.92555 -9.92411 -9.91760 -9.90907 -9.90897 -9.20187 -9.20177 -9.19449 -9.18926 -7.02849 -7.02840 -7.02153 -7.01454 -7.01349 -7.01339 -7.01297 -7.01287 -7.00588 -7.00536 -7.00113 -7.00059 -1.01742 -1.00173 -0.92082 -0.90079 -0.89502 -0.86849 -0.85427 -0.83213 -0.77699 -0.77148 -0.76406 -0.71788 -0.70320 -0.69966 -0.67737 -0.64157 -0.59640 -0.58706 -0.57877 -0.56097 -0.54415 -0.52378 -0.51699 -0.49910 -0.47424 -0.46139 -0.44633 -0.44132 -0.43044 -0.42679 -0.42307 -0.41027 -0.40050 -0.39726 -0.39558 -0.37875 -0.37148 -0.36559 -0.35175 -0.35063 -0.34452 -0.33252 -0.32704 -0.31587 -0.30582 -0.30442 -0.29578 -0.27508 -0.27463 -0.27279 -0.26990 -0.26370 -0.25704 -0.25525 -0.25069 -0.24621 -0.22270 -0.20288 -0.12444 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3.021760 3.678908 1.388063 1.369034 1.376145 2.725540 5.016707 0.000000 2.770379 2.815413 2.771139 11.215338 4.214947 5.686952 3.583780 1.353633 2.711122 1.364286 6.875182 2.281969 0.000000 4.376166 5.120278 4.377979 11.871505 5.296198 5.872942 3.553271 2.757743 1.366671 1.373221 7.262256 2.321696 2.309941 0.000000 6.595553 5.052321 6.600173 7.039990 1.251613 1.402869 1.433304 3.009563 3.701854 5.181697 2.531620 2.548847 4.352498 4.856484 0.000000 10.292914 8.584738 10.295267 4.103832 4.385355 2.426870 4.718091 6.772432 6.894161 8.815505 1.421360 6.092262 8.105049 8.223004 3.767603 0.000000 8.977709 6.836567 8.982522 4.116034 2.900242 2.505666 4.451020 5.763086 6.750147 8.113830 1.420620 5.584522 7.101428 7.902905 3.054011 2.455957 0.000000 11.420730 9.535189 11.423324 2.794455 5.385184 3.731708 6.054617 7.983349 8.272072 10.119375 2.459834 7.409097 9.331727 9.587381 4.981386 1.408505 2.842621 0.000000 10.250947 7.996379 10.255690 2.797889 4.259023 3.776781 5.845721 7.145342 8.150867 9.513651 2.447730 6.995489 8.473614 9.313342 4.461354 2.819808 1.411078 2.454600 0.000000 1.868171 1.836429 1.867824 11.850773 4.892344 6.756444 4.879950 2.476746 4.247351 2.456526 7.790474 3.702263 1.536591 3.705273 5.361517 9.113611 7.763651 10.239286 9.057964 0.000000 11.384496 9.258393 11.388169 1.822824 5.315107 4.237556 6.510369 8.126265 8.808242 10.413384 2.814410 7.780197 9.476291 10.056773 5.241361 2.425165 2.439105 1.408473 1.407076 10.196912 0.000000 5.300192 6.497626 5.308639 13.077443 6.719905 7.021814 4.770194 4.259046 2.460300 2.468172 8.440928 3.701868 3.692158 1.501333 6.156378 9.267280 9.208084 10.662444 10.610399 4.924048 11.254857 0.000000 8.364432 7.110071 8.366133 6.511260 3.241625 1.022393 2.424303 4.751717 4.426786 6.505752 2.070480 3.802804 5.995424 5.778890 2.091771 2.517866 3.377149 3.924232 4.518204 7.216333 4.720461 6.760186 0.000000 6.765486 6.051843 6.768171 8.497948 3.274160 2.462223 1.025031 3.259054 2.324122 4.537704 3.880527 2.000500 4.281124 3.687070 2.135450 4.617383 4.882207 6.014351 6.216844 5.687796 6.679513 4.649914 2.116051 0.000000 10.525258 9.052863 10.526655 4.959066 4.902810 2.641651 4.692247 6.948439 6.678547 8.786828 2.190581 6.077478 8.232596 8.039636 4.043194 1.097500 3.453711 2.164613 3.917274 9.377153 3.416822 8.942302 2.281822 4.354495 0.000000 8.106508 5.835156 8.112454 4.976555 2.186688 2.758282 4.194480 5.074243 6.404414 7.485035 2.179075 5.131178 6.372140 7.440969 2.765074 3.444236 1.090804 3.933416 2.178666 6.885978 3.431347 8.826169 3.758752 4.831350 4.356048 0.000000 12.408039 10.594576 12.410008 2.927190 6.422140 4.604187 6.891184 8.934402 9.032946 10.992802 3.452401 8.268700 10.273159 10.374545 5.924986 2.178086 3.935978 1.093368 3.444765 11.240009 2.179098 11.366673 4.612638 6.728664 2.495497 5.026778 0.000000 10.448437 8.034383 10.453995 2.927984 4.696123 4.671900 6.568013 7.579220 8.839889 9.993845 3.439371 7.608387 8.863786 9.927104 5.143059 3.913508 2.172909 3.443164 1.093717 9.276932 2.174795 11.284419 5.494127 7.050632 5.010956 2.509466 4.344930 0.000000 6.286027 7.183703 5.940006 13.024578 6.972374 6.987941 4.860390 4.763211 2.671794 3.283074 8.406704 3.994572 4.390687 2.152099 6.274977 9.117195 9.282049 10.520122 10.662549 5.699117 11.207364 1.102605 6.609575 4.563319 8.699999 8.997044 11.158171 11.399168 0.000000 5.567632 7.017518 6.098026 13.265192 7.075279 7.238135 5.066781 4.746116 2.862754 3.100807 8.650342 4.109680 4.255837 2.146334 6.453604 9.412878 9.468566 10.808173 10.856065 5.480476 11.448975 1.106131 6.916881 4.858018 9.038189 9.133938 11.474593 11.558587 1.776525 0.000000 5.097476 6.592176 4.959482 13.974917 7.420690 7.943769 5.648489 4.751519 3.362496 2.550865 9.350149 4.459619 3.903370 2.144794 6.984316 10.239138 10.033706 11.623891 11.443025 4.869666 12.155965 1.099407 7.748502 5.633834 9.958681 9.573760 12.359792 12.061699 1.809308 1.791148 0.000000 0.4269496 0.0673359 0.0604279 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= 240 242 242 242 242 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 68381 LenC2= 10272 LenP2D= 30945. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 6.58D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 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= 241 241 241 241 241 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -2650.07260936404 -2648.71334174313 1.359267620909 -2650.19452840827 -1.481186665140 -2650.43476490277 -0.240236494496 -2650.47244082730 -0.037675924530 -2650.50126578064 -0.028824953341 -2650.50356398203 -0.002298201392 -2650.50407110658 -0.000507124553 -2650.50413205371 -0.000060947134 -2650.50414817832 -0.000016124606 -2650.50415682645 -0.000008648132 -2650.50440572413 -0.000248897679 -2650.50440349849 0.000002225644 -2650.50440644283 -0.000002944346 -2650.50440638813 0.000000054701 -2650.50440649706 -0.000000108927 -2650.50440650050 -0.000000003439 -2650.50440650079 -0.000000000289 -2650.50440650074 0.000000000053 -2650.50440650080 -0.000000000068 -2650.50440650 20 2.643203124420e+03 -1.067712499438e+04 3.176160675052e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=679441077. IVT= 240552 IEndB= 240552 NGot= 939524096 MDV= 270034140 LenX= 270034140 LenY= 269960799 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= 36585 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.57818363e-01 2.69342636e+00 -9.23028632e-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 30 31 17 17 17 17 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.016375504 0.003633381 -0.023747117 0.022775836 -0.007274095 0.000295559 -0.016372027 0.003266948 0.023797535 0.043677403 -0.017568271 -0.000012242 -0.002916395 -0.035080485 -0.000071714 -0.021659167 0.015727832 0.000023465 -0.024344529 0.012101458 -0.000060844 -0.009331607 -0.018115649 0.000420787 0.005995382 0.014179159 -0.000167281 -0.011169087 -0.010220319 -0.000169301 -0.014529294 -0.008980248 -0.000052332 0.063265054 0.001722706 -0.000467175 0.009984865 -0.012796962 -0.000782557 -0.029428959 0.033382889 0.001753284 0.020682722 0.016913382 0.000077695 0.004619398 0.009960237 0.000018696 0.008097100 -0.023777280 -0.000019906 0.006274389 0.009469060 0.000038111 0.001289525 -0.004741823 0.000007258 -0.002439374 -0.021443301 -0.000018138 -0.025090153 0.010173097 -0.000023993 -0.006072216 0.002084267 0.005033228 0.002469765 0.005387882 0.000013881 -0.004814288 0.007297335 -0.000007085 -0.001025323 0.006579693 0.000009055 -0.010589454 0.003201871 0.000000405 0.004905952 0.001839333 0.000005440 0.001727190 -0.004566060 -0.000005689 0.003385895 0.005890660 0.000968144 0.000003103 0.005179726 -0.005752062 -0.002996203 -0.003426421 -0.001105110 0.063265054 0.013889820 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2650.52941001372 -2650.52945651645 -0.000046502736 -2650.52945068009 0.000005836359 -2650.52945791074 -0.000007230651 -2650.52945810362 -0.000000192878 -2650.52945814816 -0.000000044534 -2650.52945815208 -0.000000003922 -2650.52945815229 -0.000000000216 -2650.52945815236 -0.000000000068 -2650.52945815231 0.000000000048 -2650.52945815 10 2.641746935758e+03 -1.058019498459e+04 3.128601661212e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=679441077. IVT= 240552 IEndB= 240552 NGot= 939524096 MDV= 270034140 LenX= 270034140 LenY= 269960799 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= 36585 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 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 V V V V V -100.721355 -100.721338 -100.720449 -100.708111 -18.766544 -14.082288 -14.074684 -14.044112 -14.042819 -14.036936 -10.084011 -10.069660 -10.055117 -10.029196 -10.018414 -9.981306 -9.974649 -9.937274 -9.935710 -9.930913 -9.924167 -9.915584 -9.199941 -9.199918 -9.199127 -9.187117 -7.026757 -7.026735 -7.026195 -7.012903 -7.011728 -7.011711 -7.011259 -7.011241 -7.010771 -7.010124 -6.999121 -6.998808 -1.004868 -0.984486 -0.915786 -0.895775 -0.877759 -0.852274 -0.835893 -0.816351 -0.769223 -0.761726 -0.761331 -0.711914 -0.705453 -0.697038 -0.669457 -0.642175 -0.599875 -0.584407 -0.576831 -0.557237 -0.544142 -0.525332 -0.511286 -0.497698 -0.461325 -0.453350 -0.445060 -0.434690 -0.431465 -0.420558 -0.417889 -0.413591 -0.403608 -0.397370 -0.391580 -0.383691 -0.370164 -0.367293 -0.352654 -0.345955 -0.342111 -0.335630 -0.319602 -0.309436 -0.301089 -0.299575 -0.289276 -0.277293 -0.275754 -0.274282 -0.272055 -0.262716 -0.260333 -0.251621 -0.251516 -0.247052 -0.226370 -0.212006 -0.124348 -0.102047 -0.088037 -0.062591 -0.059408 -0.040128 -0.031126 -0.020838 -0.007121 -0.000236 0.044822 0.065140 0.074329 0.082062 0.087386 0.098234 0.118080 0.118492 0.126337 0.135662 0.139561 0.143803 0.155217 0.161238 0.165624 0.177481 0.180496 0.195065 0.205841 0.206279 0.217423 0.238893 0.244453 0.248461 0.252224 0.255642 0.260933 0.270040 0.272297 0.282108 0.285743 0.291130 0.299007 0.312064 0.313597 0.314091 0.331052 0.334399 0.339525 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1.17449 0.81401 0.74911 0.64580 0.77175 0.92972 0.83630 -0.03823 -0.01387 0.25309 1.17416 0.81430 0.72707 0.71303 0.92150 0.89322 0.93383 0.19269 0.16773 0.20757 0.49868 0.20302 0.48860 0.18231 0.51469 0.26164 0.50416 0.18502 0.51133 0.23155 0.51074 0.23130 0.50446 0.25093 0.50241 0.24951 0.50557 0.23447 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 Cl Cl Cl Cl O N N N N N C C C C C C C C C C C C H H H H H H H H H 0.103458 0.156430 0.103946 -0.054267 -0.198923 -0.500728 -0.438603 0.044644 -0.090185 0.017100 0.504937 0.047161 0.290899 0.082217 0.272290 -0.435757 -0.310885 -0.182914 -0.198012 -0.775186 -0.122169 -0.745083 0.298308 0.329092 0.223675 0.310822 0.257122 0.257958 0.244612 0.248078 0.259963 0.00000 3.56709279e-01 2.78618196e+00 -1.48641231e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9067 7.0818 -0.0378 7.1397 -174.4867 -142.0516 -156.2832 -3.1222 0.3063 -0.1131 -16.8795 15.5555 1.3240 -3.1222 0.3063 -0.1131 34.4805 190.2236 -1.3510 68.9485 160.8579 -0.8897 18.3042 53.2844 -0.4906 1.3426 -19176.0863 -2730.7313 -493.5233 -445.8687 7.5342 -565.8622 1.0902 8.5374 -2.3474 -3201.6845 -3083.3152 -560.6180 -4.4610 5.2696 -161.8369 0 -2650.5294582 4.243E-9 1.437E-4 -12.5495245,11.5651691,0.9843554,-2.3212688,0.2277216,-0.084108 C01 [X(C12H9Cl4N5O1)] 0.3567093 2.786182 -0.0148641 @ -0.000017532 -0.000007663 -0.000029878 -0.000083573 0.000128696 0.000000516 -0.000018586 0.000002943 0.000038477 0.000070069 -0.000002749 -0.000000154 -0.000077666 -0.000012672 -0.000126633 0.000040183 0.000033608 -0.000058929 0.000031280 0.000076003 0.000002062 0.000379168 0.000377381 0.000109684 -0.000156777 -0.000077291 -0.000135015 0.000023962 -0.000154157 -0.000205925 0.000144732 0.000075467 -0.000021481 -0.000018931 -0.000405414 -0.000258127 -0.000452296 0.000004982 -0.000090179 0.000209203 0.000182525 0.000757016 -0.000149420 -0.000076894 0.000319924 -0.000128330 0.000011151 -0.000002447 -0.000073136 0.000023368 0.000000107 0.000049338 -0.000059650 0.000003938 0.000050312 -0.000102478 0.000000691 0.000192612 -0.000061619 0.000009997 -0.000037884 0.000083030 -0.000000230 0.000004673 -0.000017834 -0.000279036 -0.000027829 0.000043773 -0.000003729 0.000011831 -0.000011870 -0.000028860 0.000001329 0.000011315 -0.000002136 0.000060671 -0.000022799 0.000000826 0.000014536 0.000024326 0.000000549 0.000004909 -0.000009864 0.000000295 0.000040291 -0.000046987 0.000017675 -0.000058422 0.000028413 -0.000024063 -0.000028719 -0.000037040 0.000005066 371.9732999999998 AuxInfo=1/0/N:22,18,19,16,17,14,21,11,13,12,15,20,4,1,2,3,10,9,6,8,7,5/E:(2,3)(4,5)(14,15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,17.2,18.2,20.2,22.1/rA:31ClClClClO1NNN2N2N2C3C3C3C3C3C3C3C3C3CC3CHHHHHHHHH/rB:;;;;;;;;;s6;s7s8s9;s8s10;s9s10;s5s6s7;s11;s11;s16;s17;s1s2s3s13;s4s18s19;s14;s6;s7;s16;s17;s18;s19;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000035487 EM64L-G09RevD.01 5-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C12H9Cl4N5O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 371.9732999999998 0 1 AuxInfo=1/0/N:22,18,19,16,17,14,21,11,13,12,15,20,4,1,2,3,10,9,6,8,7,5/E:(2,3)(4,5)(14,15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,17.2,18.2,20.2,22.1/rA:31ClClClClO1NNN2N2N2C3C3C3C3C3C3C3C3C3CC3CHHHHHHHHH/rB:;;;;;;;;;s6;s7s8s9;s8s10;s9s10;s5s6s7;s11;s11;s16;s17;s1s2s3s13;s4s18s19;s14;s6;s7;s16;s17;s18;s19;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3393.inp" -scrdir="/scratch/" chk=000035487-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 000035487 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 35 35 35 35 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000761 0.000156 0.057934 0.013402 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -6.882864e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2159.3168624344 270 612 270 96 96 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 31 31 31 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 0 371.9732999999998 AuxInfo=1/0/N:22,18,19,16,17,14,21,11,13,12,15,20,4,1,2,3,10,9,6,8,7,5/E:(2,3)(4,5)(14,15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,17.2,18.2,20.2,22.1/rA:31ClClClClO1NNN2N2N2C3C3C3C3C3C3C3C3C3CC3CHHHHHHHHH/rB:;;;;;;;;;s6;s7s8s9;s8s10;s9s10;s5s6s7;s11;s11;s16;s17;s1s2s3s13;s4s18s19;s14;s6;s7;s16;s17;s18;s19;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.016288 0.000000 3.036954 3.016135 0.000000 13.021484 10.782320 13.025240 0.000000 6.166761 4.199399 6.172813 7.015255 0.000000 7.953262 6.426185 7.956396 6.060150 2.357913 0.000000 6.042720 5.080703 6.045854 8.329173 2.378628 2.326000 0.000000 3.791742 2.923892 3.793252 9.872882 2.895868 4.365670 2.405289 0.000000 5.141453 5.265193 5.143187 10.629646 4.358021 4.586560 2.310438 2.436309 0.000000 3.132315 4.074930 3.131641 12.194536 5.298912 6.396078 4.111011 2.427916 2.415427 0.000000 8.996154 7.181280 8.999600 4.637233 2.986062 1.424901 3.709401 5.525178 5.997469 7.700463 0.000000 4.837079 4.288117 4.839357 9.585542 3.021761 3.678908 1.388064 1.369033 1.376144 2.725540 5.016707 0.000000 2.770379 2.815413 2.771140 11.215338 4.214947 5.686952 3.583780 1.353632 2.711122 1.364287 6.875182 2.281968 0.000000 4.376166 5.120278 4.377979 11.871505 5.296198 5.872942 3.553271 2.757743 1.366670 1.373221 7.262256 2.321695 2.309941 0.000000 6.595553 5.052322 6.600173 7.039990 1.251613 1.402868 1.433304 3.009563 3.701854 5.181697 2.531620 2.548848 4.352498 4.856484 0.000000 10.292913 8.584738 10.295267 4.103832 4.385355 2.426870 4.718090 6.772432 6.894161 8.815505 1.421359 6.092262 8.105048 8.223003 3.767602 0.000000 8.977709 6.836567 8.982522 4.116035 2.900241 2.505666 4.451020 5.763086 6.750147 8.113830 1.420620 5.584522 7.101428 7.902904 3.054011 2.455957 0.000000 11.420730 9.535189 11.423324 2.794456 5.385184 3.731708 6.054616 7.983349 8.272072 10.119376 2.459834 7.409098 9.331726 9.587381 4.981386 1.408505 2.842621 0.000000 10.250946 7.996379 10.255690 2.797889 4.259023 3.776781 5.845721 7.145342 8.150867 9.513651 2.447730 6.995489 8.473614 9.313341 4.461354 2.819807 1.411078 2.454600 0.000000 1.868171 1.836430 1.867825 11.850773 4.892344 6.756444 4.879951 2.476746 4.247350 2.456526 7.790474 3.702263 1.536590 3.705273 5.361517 9.113611 7.763651 10.239286 9.057963 0.000000 11.384496 9.258393 11.388169 1.822824 5.315107 4.237556 6.510369 8.126266 8.808242 10.413384 2.814410 7.780197 9.476290 10.056773 5.241361 2.425165 2.439106 1.408473 1.407076 10.196912 0.000000 5.300193 6.497626 5.308639 13.077443 6.719906 7.021813 4.770194 4.259045 2.460300 2.468171 8.440927 3.701868 3.692158 1.501333 6.156378 9.267279 9.208084 10.662444 10.610399 4.924048 11.254857 0.000000 8.364433 7.110072 8.366133 6.511260 3.241626 1.022393 2.424303 4.751717 4.426787 6.505753 2.070479 3.802805 5.995424 5.778890 2.091771 2.517866 3.377149 3.924232 4.518204 7.216333 4.720462 6.760186 0.000000 6.765487 6.051844 6.768171 8.497948 3.274160 2.462223 1.025030 3.259054 2.324123 4.537705 3.880526 2.000500 4.281125 3.687070 2.135450 4.617382 4.882207 6.014351 6.216843 5.687796 6.679513 4.649914 2.116051 0.000000 10.525258 9.052863 10.526655 4.959066 4.902810 2.641651 4.692247 6.948439 6.678547 8.786828 2.190581 6.077478 8.232596 8.039636 4.043194 1.097500 3.453711 2.164612 3.917274 9.377153 3.416822 8.942301 2.281822 4.354494 0.000000 8.106508 5.835156 8.112454 4.976555 2.186688 2.758283 4.194480 5.074244 6.404414 7.485035 2.179076 5.131179 6.372139 7.440970 2.765074 3.444236 1.090804 3.933416 2.178666 6.885978 3.431348 8.826169 3.758753 4.831350 4.356048 0.000000 12.408039 10.594576 12.410009 2.927190 6.422141 4.604187 6.891184 8.934402 9.032947 10.992802 3.452402 8.268701 10.273159 10.374545 5.924986 2.178087 3.935979 1.093368 3.444765 11.240010 2.179099 11.366673 4.612638 6.728664 2.495497 5.026778 0.000000 10.448437 8.034383 10.453995 2.927984 4.696123 4.671900 6.568013 7.579220 8.839889 9.993845 3.439371 7.608387 8.863785 9.927103 5.143059 3.913507 2.172909 3.443165 1.093717 9.276932 2.174795 11.284419 5.494127 7.050632 5.010956 2.509466 4.344930 0.000000 6.286027 7.183703 5.940006 13.024579 6.972374 6.987941 4.860390 4.763210 2.671794 3.283073 8.406704 3.994572 4.390688 2.152099 6.274977 9.117195 9.282049 10.520122 10.662549 5.699116 11.207364 1.102605 6.609575 4.563319 8.700000 8.997044 11.158172 11.399168 0.000000 5.567631 7.017518 6.098025 13.265192 7.075279 7.238135 5.066781 4.746116 2.862754 3.100806 8.650341 4.109679 4.255837 2.146334 6.453604 9.412878 9.468565 10.808173 10.856064 5.480475 11.448975 1.106131 6.916881 4.858018 9.038189 9.133938 11.474593 11.558587 1.776525 0.000000 5.097476 6.592177 4.959483 13.974917 7.420690 7.943769 5.648489 4.751519 3.362496 2.550865 9.350149 4.459618 3.903371 2.144794 6.984316 10.239137 10.033706 11.623890 11.443025 4.869666 12.155965 1.099407 7.748503 5.633834 9.958681 9.573760 12.359793 12.061698 1.809308 1.791147 0.000000 C12H9Cl4N5O 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 0 371.9732999999998 AuxInfo=1/0/N:22,18,19,16,17,14,21,11,13,12,15,20,4,1,2,3,10,9,6,8,7,5/E:(2,3)(4,5)(14,15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,17.2,18.2,20.2,22.1/rA:31ClClClClO1NNN2N2N2C3C3C3C3C3C3C3C3C3CC3CHHHHHHHHH/rB:;;;;;;;;;s6;s7s8s9;s8s10;s9s10;s5s6s7;s11;s11;s16;s17;s1s2s3s13;s4s18s19;s14;s6;s7;s16;s17;s18;s19;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4269495 0.0673359 0.0604279 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= 68381 LenC2= 10272 LenP2D= 30945. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 6.58D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 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= 241 241 241 241 241 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -2650.11033579943 -2648.64124924371 1.469086555724 -2649.76985768334 -1.128608439625 -2650.42965670046 -0.659799017122 -2650.42507612835 0.004580572110 -2650.49434582772 -0.069269699376 -2650.52557861414 -0.031232786419 -2650.52894066334 -0.003362049193 -2650.52930542532 -0.000364761980 -2650.52937112616 -0.000065700842 -2650.52938369454 -0.000012568380 -2650.52943163472 -0.000047940180 -2650.52943389614 -0.000002261419 -2650.52943335651 0.000000539622 -2650.52943610833 -0.000002751820 -2650.52943629900 -0.000000190668 -2650.52943630337 -0.000000004371 -2650.52943630359 -0.000000000220 -2650.52943630364 -0.000000000045 -2650.52943630365 -0.000000000014 -2650.52943630 20 2.641747101544e+03 -1.058019536550e+04 3.128601965217e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 240988 IEndB= 240988 NGot= 402653184 MDV= 402502007 LenX= 402502007 LenY= 402428666 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 402652600 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 620000000 NMat= 96 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 96 NMatS0= 96 NMatT0= 0 NMatD0= 96 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 1.74D-14 1.04D-09 XBig12= 7.94D+02 1.31D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.74D-14 1.04D-09 XBig12= 2.54D+02 3.21D+00. 93 vectors produced by pass 2 Test12= 1.74D-14 1.04D-09 XBig12= 1.39D+00 1.66D-01. 93 vectors produced by pass 3 Test12= 1.74D-14 1.04D-09 XBig12= 3.13D-03 7.41D-03. 88 vectors produced by pass 4 Test12= 1.74D-14 1.04D-09 XBig12= 7.01D-07 9.01D-05. 28 vectors produced by pass 5 Test12= 1.74D-14 1.04D-09 XBig12= 1.24D-10 1.69D-06. 3 vectors produced by pass 6 Test12= 1.74D-14 1.04D-09 XBig12= 3.24D-14 4.44D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 491 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 232.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 374.568 28.095 212.342 0.424 0.304 111.259 608.675 40.349 427.588 0.689 0.277 195.583 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3050.400S Fri May 5 14:49:17 2017 -100.72135 -100.72133 -100.72043 -100.70812 -18.76652 -14.08228 -14.07468 -14.04413 -14.04282 -14.03694 -10.08401 -10.06964 -10.05512 -10.02920 -10.01841 -9.98130 -9.97465 -9.93727 -9.93570 -9.93091 -9.92416 -9.91558 -9.19994 -9.19992 -9.19911 -9.18713 -7.02675 -7.02673 -7.02618 -7.01291 -7.01172 -7.01171 -7.01125 -7.01124 -7.01076 -7.01011 -6.99913 -6.99882 -1.00486 -0.98449 -0.91578 -0.89577 -0.87776 -0.85227 -0.83589 -0.81635 -0.76922 -0.76172 -0.76133 -0.71191 -0.70545 -0.69704 -0.66946 -0.64217 -0.59987 -0.58441 -0.57683 -0.55724 -0.54414 -0.52533 -0.51128 -0.49770 -0.46132 -0.45335 -0.44506 -0.43468 -0.43146 -0.42055 -0.41789 -0.41359 -0.40361 -0.39737 -0.39158 -0.38368 -0.37016 -0.36729 -0.35265 -0.34595 -0.34212 -0.33563 -0.31960 -0.30944 -0.30109 -0.29957 -0.28927 -0.27728 -0.27575 -0.27428 -0.27205 -0.26272 -0.26033 -0.25161 -0.25152 -0.24705 -0.22637 -0.21201 -0.12435 -0.10205 -0.08803 -0.06259 -0.05941 -0.04012 -0.03112 -0.02084 -0.00712 -0.00023 0.04483 0.06515 0.07434 0.08206 0.08739 0.09824 0.11809 0.11850 0.12635 0.13567 0.13956 0.14381 0.15523 0.16125 0.16563 0.17749 0.18050 0.19507 0.20586 0.20634 0.21743 0.23895 0.24446 0.24848 0.25228 0.25565 0.26096 0.27005 0.27237 0.28212 0.28576 0.29113 0.29901 0.31206 0.31360 0.31410 0.33106 0.33440 0.33953 0.34607 0.35244 0.35671 0.36227 0.36708 0.37500 0.38424 0.38552 0.39251 0.39950 0.41018 0.41622 0.41847 0.42022 0.43070 0.44202 0.45579 0.46985 0.48058 0.48373 0.49272 0.50372 0.52196 0.52501 0.54153 0.55068 0.56672 0.57929 0.58167 0.59144 0.59266 0.60139 0.61323 0.62585 0.63172 0.63993 0.64566 0.65039 0.66789 0.68292 0.68864 0.69025 0.69535 0.71927 0.72757 0.73809 0.74278 0.75632 0.75881 0.77674 0.77817 0.78491 0.78777 0.81138 0.82326 0.83148 0.85897 0.87759 0.89311 0.90691 0.92966 0.94557 0.94952 0.95901 0.96246 0.97723 1.01569 1.02222 1.03707 1.05136 1.05680 1.08571 1.11767 1.11977 1.15439 1.17058 1.18917 1.25914 1.26869 1.28065 1.34727 1.35106 1.39366 1.43776 1.44596 1.46445 1.69106 5.85302 5.85485 5.86994 5.87822 5.88822 5.88838 5.89963 5.90131 5.90172 5.90219 5.90450 5.91319 8.62039 8.68717 8.74477 8.80353 22.25855 22.36045 22.39276 22.41034 22.41554 22.50412 22.51739 22.54914 22.60165 22.60844 22.67009 22.75024 31.41703 31.44929 31.47670 31.51020 31.52212 41.52265 217.50049 217.56450 217.63102 217.70549 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 Cl Cl Cl Cl O N N N N N C C C C C C C C C C C C H H H H H H H H H 0.103452 0.156498 0.103939 -0.054290 -0.199037 -0.500677 -0.438611 0.044553 -0.090187 0.017063 0.505002 0.047180 0.290958 0.082225 0.272527 -0.435760 -0.311039 -0.182902 -0.198020 -0.775215 -0.122190 -0.745081 0.298287 0.329080 0.223678 0.310835 0.257123 0.257958 0.244611 0.248077 0.259963 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 22 Cl Cl Cl Cl O N N N N N C C C C C C C C C C C C 0.103452 0.156498 0.103939 -0.054290 -0.199037 -0.202391 -0.109531 0.044553 -0.090187 0.017063 0.505002 0.047180 0.290958 0.082225 0.272527 -0.212082 -0.000204 0.074221 0.059939 -0.775215 -0.122190 0.007569 0.00000 -5.28937918e-01 2.75857948e+00 1.56890201e-02 3.74568138e+02 2.80948973e+01 2.12341978e+02 4.24230512e-01 3.04184795e-01 1.11258673e+02 -52.6153 -27.0366 -13.3884 -6.5232 -3.1282 -1.6523 0.0013 0.0030 0.0037 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -52.6113 -27.0057 -12.8579 23.4227 32.6245 55.1634 74.4776 82.4769 100.8076 141.9530 144.0596 167.8566 169.0708 208.9815 214.1659 218.8350 223.1093 263.7512 291.2931 296.1589 321.7701 323.5136 358.5414 380.1436 406.9770 410.3899 465.2579 486.2243 536.2274 554.3749 590.3049 594.7671 623.4525 640.9813 677.8294 685.4584 703.1295 710.4039 734.1650 749.3320 764.4027 785.9417 811.9146 831.4015 844.7059 845.6838 903.9338 935.9752 936.2334 978.2708 979.4442 993.2447 1010.2477 1052.3125 1073.1717 1082.0434 1119.2545 1132.1006 1187.8301 1196.1972 1260.0697 1283.1473 1297.0206 1334.8164 1362.3855 1389.4287 1397.2883 1401.9449 1450.6625 1454.7833 1475.1426 1478.6101 1494.1541 1512.2642 1527.5205 1598.0927 1607.7917 1678.5183 3000.3958 3086.9797 3119.4135 3140.7000 3168.3180 3174.8074 3200.5580 3503.5726 3526.5913 1.0157 5.0328 29.4997 9.0377 14.4805 5.4217 7.6014 11.5910 11.3012 5.8484 14.3635 5.4036 6.4735 7.5582 9.7350 10.3283 14.9504 9.4448 15.6520 5.7580 4.3955 13.3094 5.4683 21.1293 10.3864 3.0098 5.2236 1.8565 1.8322 6.5857 5.3345 7.0138 7.1882 3.3330 9.2541 1.9670 3.2657 4.6693 7.5987 10.6436 6.8844 7.1452 1.3968 9.0926 5.9688 1.4096 13.5145 1.3579 8.7344 2.5257 1.3195 4.1541 5.2544 1.6653 3.2601 2.6870 1.3497 2.8293 1.1158 7.5096 2.6019 3.8536 1.4143 4.6598 4.8710 3.9122 1.3430 4.1928 1.1911 1.2046 2.9069 3.5339 2.9491 2.8975 2.4477 5.0263 6.2511 5.5178 1.0401 1.0934 1.0903 1.1009 1.0913 1.0951 1.0952 1.0762 1.0761 0.0017 0.0022 0.0029 0.0029 0.0091 0.0097 0.0248 0.0465 0.0677 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