Gaussian 09 GINC-KIMIK2021 CBGUSER 000254359 EM64L-G09RevD.01 14-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 281.0758999999998 0 1 AuxInfo=1/0/N:18,19,16,17,14,13,15,10,11,12,8,6,7,9,2,1,4,5,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2/rA:26ClClNN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;;s4s6;s3s6;s3s5s7;s1s6;s4;s5s11;s8;s10;s2s13s14;s11;s12;s16;s17s18;s3;s13;s14;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-994.inp" -scrdir="/scratch/" chk=000254359.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000254359 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 35 35 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 34.9688527 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 3 3 4 4 5 5 6 6 6 7 8 10 11 11 12 13 13 14 14 16 16 17 17 18 18 19 10 15 8 9 20 7 11 9 12 7 8 10 9 13 14 12 16 17 15 21 15 22 18 23 19 24 19 25 26 1.7091 1.7245 1.4109 1.414 1.0068 1.3186 1.3954 1.3283 1.3963 1.455 1.4438 1.3917 1.4936 1.3974 1.4005 1.4351 1.432 1.431 1.3968 1.087 1.3997 1.0912 1.3715 1.0923 1.3718 1.0915 1.4275 1.0903 1.0909 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 9 7 9 7 7 8 4 4 6 3 3 6 3 3 5 1 1 6 4 4 12 5 5 11 8 8 15 10 10 15 2 2 13 11 11 18 12 12 19 16 16 19 17 17 18 3 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 9 20 20 11 12 8 10 10 6 9 9 6 13 13 5 7 7 6 14 14 12 16 16 11 17 17 15 21 21 15 22 22 13 14 14 18 23 23 19 24 24 19 25 25 18 26 26 108.4309 126.6955 124.8736 116.0051 114.4918 107.2925 133.8095 118.898 132.9243 121.2743 105.8013 110.0019 128.1669 121.8311 127.5712 108.4734 123.9553 120.3886 119.3565 120.2548 122.3451 118.4022 119.2528 121.9283 118.6446 119.4271 116.3561 122.1011 121.5428 118.9426 120.4547 120.6027 118.1095 118.1733 123.7173 119.7875 118.0807 122.1318 119.6508 118.2201 122.1291 120.87 120.6296 118.5004 121.0118 120.5437 118.4445 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 9 9 20 20 8 8 20 20 11 11 7 7 12 12 9 9 8 8 10 10 7 7 10 10 7 7 8 8 4 4 6 6 3 3 6 6 1 1 6 6 4 4 16 16 4 4 12 12 5 5 11 11 8 8 21 21 10 10 22 22 11 11 23 23 12 12 24 24 16 16 25 25 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 8 8 8 8 9 9 9 9 7 7 11 11 9 9 12 12 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 13 13 13 13 14 14 14 14 12 12 12 12 16 16 16 16 17 17 17 17 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 19 19 19 19 6 13 6 13 5 7 5 7 6 9 12 16 3 7 11 17 4 9 4 9 3 13 3 13 1 14 1 14 3 5 3 5 15 21 15 21 15 22 15 22 5 17 5 17 18 23 18 23 19 24 19 24 2 14 2 14 2 13 2 13 19 25 19 25 18 26 18 26 17 26 17 26 -0.0009 179.996 -179.9994 -0.0025 -179.9979 0.0032 0.0006 -179.9983 -179.9954 -0.002 0.0007 179.9998 -179.9989 -0.0002 -0.0011 -179.9991 179.9977 0.0036 -0.0047 -179.9988 -0.0018 -179.9989 -179.9998 0.0031 -0.0016 179.9991 179.9958 -0.0036 -179.9992 0.0018 -0.0042 179.9968 -179.9982 0.0018 -0.0017 179.9984 -179.9966 0.0028 0.0027 -179.9978 0.0009 179.9989 -179.9982 -0.0002 179.9989 0.0022 -0.002 -179.9987 -179.9998 -0.002 0.0021 179.9999 179.9973 0.0008 -0.0027 -179.9992 -179.9978 -0.0013 0.0027 179.9992 0.0023 -179.9964 179.9988 0.0001 -0.0019 179.9975 -179.9997 -0.0003 -0.0003 -179.9997 179.9984 -0.001 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 156 156 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 26 26 26 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= 9316 NPrTT= 47389 LenC2= 7929 LenP2D= 25861. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 3.72D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Using GEDIIS/GDIIS optimizer. local minimum Step number 3 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01377 0.01526 0.01545 0.01562 0.01663 0.01669 0.01680 0.01735 0.01777 0.01782 0.01933 0.01939 0.02086 0.02087 0.02095 0.02105 0.02111 0.02127 0.02136 0.02149 0.02167 0.02261 0.02311 0.15210 0.16000 0.16000 0.16000 0.16000 0.16009 0.16028 0.17753 0.22001 0.22667 0.23487 0.24000 0.24483 0.24718 0.25000 0.25000 0.25000 0.25000 0.25062 0.25446 0.27887 0.31377 0.33923 0.34551 0.34646 0.34716 0.34733 0.34803 0.35226 0.35275 0.36563 0.37111 0.38811 0.40444 0.41340 0.42236 0.42456 0.42905 0.43874 0.44800 0.45515 0.45832 0.46316 0.46592 0.48199 0.48693 0.52796 0.58295 0.59792 RFO step: Lambda=-7.73148198D-05 EMin= 1.37714183D-02 1 2 3 0.00208393 0.00000823 0.00000000 0.00000443 0.00000190 0.00000190 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 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 3.40298 3.42570 2.65579 2.63314 1.92665 2.53627 2.63427 2.51804 2.63903 2.75457 2.72353 2.66937 2.77348 2.65918 2.66437 2.75652 2.70206 2.69869 2.66350 2.06646 2.67469 2.06571 2.64049 2.06818 2.64265 2.06833 2.71047 2.07002 2.07059 1.91300 2.20179 2.16839 2.00980 1.98672 1.86244 2.35905 2.06170 2.30439 2.12140 1.85740 1.90242 2.23795 2.14281 2.20654 1.88952 2.18712 2.11105 2.06784 2.10430 2.13640 2.06620 2.08058 2.12493 2.07591 2.08235 2.03174 2.13761 2.11383 2.07707 2.10211 2.10400 2.07017 2.06427 2.14874 2.09906 2.05001 2.13412 2.09623 2.05558 2.13137 2.10175 2.09732 2.08412 2.10640 2.09418 2.08261 0.00001 -3.14157 3.14158 0.00000 3.14158 -0.00002 0.00001 3.14159 3.14157 0.00001 0.00000 -3.14159 3.14158 0.00000 0.00000 3.14159 -3.14159 -0.00002 0.00001 3.14158 0.00001 -3.14159 -3.14159 -0.00001 -0.00001 3.14159 -3.14159 0.00001 -3.14159 -0.00001 0.00003 -3.14158 3.14159 0.00000 0.00001 -3.14158 3.14159 0.00000 -0.00001 3.14159 0.00000 -3.14159 3.14159 0.00000 -3.14159 -0.00001 0.00001 3.14159 3.14159 0.00001 -0.00001 -3.14159 -3.14158 -0.00001 0.00000 3.14158 3.14158 0.00001 -0.00001 -3.14158 -0.00001 3.14158 -3.14159 0.00000 0.00001 -3.14158 3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00205 0.00157 0.00041 0.00104 -0.00067 0.00127 -0.00009 0.00178 -0.00042 -0.00023 0.00094 -0.00154 -0.00067 0.00031 -0.00088 0.00076 0.00017 -0.00012 -0.00140 -0.00055 -0.00074 -0.00051 -0.00066 -0.00011 -0.00059 -0.00014 -0.00103 -0.00019 -0.00017 -0.00039 0.00029 0.00010 0.00002 0.00022 -0.00002 0.00086 -0.00084 -0.00031 0.00001 0.00031 -0.00011 0.00025 -0.00014 0.00003 0.00022 -0.00026 -0.00087 -0.00068 0.00155 0.00011 0.00033 -0.00043 -0.00010 0.00046 -0.00036 -0.00061 0.00028 0.00033 -0.00135 0.00078 0.00057 -0.00062 -0.00077 0.00139 0.00027 0.00008 -0.00035 0.00028 0.00015 -0.00042 0.00009 -0.00023 0.00014 0.00016 -0.00029 0.00013 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 0.00000 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 0.00000 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 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.01255 0.01127 -0.00067 -0.00196 0.00072 0.00333 -0.00138 0.00166 -0.00098 -0.00086 0.00057 -0.00037 -0.00438 0.00004 -0.00239 0.00405 -0.00180 -0.00209 -0.00142 0.00052 -0.00009 0.00029 0.00133 0.00025 0.00147 0.00028 -0.00128 0.00007 0.00009 0.00009 -0.00012 0.00003 -0.00319 -0.00162 -0.00038 0.00276 -0.00238 -0.00254 0.00216 0.00037 -0.00106 -0.00022 0.00128 -0.00231 0.00098 0.00133 -0.00075 -0.00267 0.00342 0.00135 -0.00086 -0.00049 -0.00004 0.00043 -0.00039 -0.00231 0.00163 0.00068 -0.00348 0.00155 0.00193 -0.00131 -0.00216 0.00347 0.00051 -0.00014 -0.00038 0.00042 0.00036 -0.00078 -0.00011 -0.00180 0.00191 0.00007 -0.00198 0.00190 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00118 0.00069 0.00169 0.00380 -0.00187 0.00081 0.00080 0.00258 -0.00036 -0.00010 0.00268 -0.00293 -0.00018 0.00138 -0.00011 0.00011 0.00207 0.00133 -0.00204 -0.00210 -0.00138 -0.00202 -0.00170 -0.00050 -0.00161 -0.00062 -0.00193 -0.00051 -0.00048 -0.00107 0.00139 -0.00032 0.00239 0.00228 -0.00020 0.00239 -0.00219 0.00018 -0.00124 0.00105 0.00015 0.00077 -0.00092 0.00141 0.00007 -0.00148 -0.00348 -0.00157 0.00505 -0.00102 0.00232 -0.00130 -0.00093 0.00206 -0.00113 -0.00086 0.00006 0.00080 -0.00503 0.00352 0.00151 -0.00186 -0.00209 0.00395 0.00128 0.00076 -0.00205 0.00129 0.00102 -0.00231 -0.00019 -0.00015 0.00034 0.00004 -0.00044 0.00040 -0.00002 -0.00003 0.00001 -0.00001 0.00002 0.00005 -0.00001 0.00003 0.00005 -0.00002 0.00000 -0.00001 0.00004 -0.00001 0.00000 0.00002 0.00000 0.00006 -0.00002 0.00004 -0.00003 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00002 0.00002 -0.00007 -0.00003 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00002 -0.00002 0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00001 -0.00001 0.00002 0.00001 -0.00002 0.00002 -0.00001 0.00002 0.00003 -0.00001 0.00000 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.01372 0.01196 0.00102 0.00184 -0.00115 0.00413 -0.00058 0.00425 -0.00134 -0.00097 0.00324 -0.00329 -0.00455 0.00142 -0.00250 0.00416 0.00027 -0.00076 -0.00346 -0.00158 -0.00147 -0.00172 -0.00037 -0.00025 -0.00014 -0.00034 -0.00321 -0.00044 -0.00039 -0.00098 0.00127 -0.00029 -0.00079 0.00066 -0.00059 0.00515 -0.00457 -0.00235 0.00092 0.00143 -0.00091 0.00056 0.00035 -0.00089 0.00105 -0.00016 -0.00424 -0.00424 0.00848 0.00033 0.00146 -0.00179 -0.00097 0.00249 -0.00152 -0.00318 0.00169 0.00149 -0.00850 0.00507 0.00343 -0.00317 -0.00425 0.00742 0.00180 0.00063 -0.00242 0.00171 0.00138 -0.00309 -0.00031 -0.00195 0.00226 0.00012 -0.00242 0.00230 -0.00001 -0.00002 0.00001 0.00000 0.00001 0.00005 -0.00002 0.00002 0.00004 -0.00001 0.00000 -0.00001 0.00004 -0.00001 0.00000 0.00001 0.00001 0.00005 0.00000 0.00004 -0.00002 -0.00002 -0.00001 -0.00001 0.00002 0.00002 0.00000 0.00000 -0.00002 0.00002 -0.00006 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 3.41670 3.43766 2.65681 2.63498 1.92550 2.54040 2.63369 2.52229 2.63769 2.75360 2.72677 2.66607 2.76892 2.66061 2.66187 2.76068 2.70233 2.69793 2.66004 2.06488 2.67322 2.06399 2.64012 2.06793 2.64251 2.06799 2.70726 2.06958 2.07020 1.91202 2.20307 2.16810 2.00902 1.98738 1.86185 2.36420 2.05713 2.30204 2.12232 1.85883 1.90151 2.23851 2.14316 2.20565 1.89057 2.18696 2.10681 2.06360 2.11278 2.13673 2.06766 2.07879 2.12396 2.07840 2.08083 2.02856 2.13930 2.11532 2.06857 2.10718 2.10744 2.06700 2.06002 2.15616 2.10086 2.05063 2.13169 2.09793 2.05696 2.12829 2.10145 2.09536 2.08638 2.10651 2.09176 2.08491 -0.00001 3.14159 3.14159 0.00000 3.14159 0.00002 -0.00001 -3.14157 -3.14158 0.00000 0.00000 3.14159 -3.14157 -0.00001 0.00000 -3.14159 -3.14158 0.00003 0.00001 -3.14157 -0.00001 3.14158 3.14158 -0.00001 0.00001 -3.14158 -3.14159 0.00001 3.14157 0.00001 -0.00003 3.14159 -3.14159 0.00000 0.00001 -3.14159 -3.14159 0.00000 0.00000 3.14159 0.00000 3.14159 -3.14159 0.00000 3.14159 0.00000 0.00000 3.14159 3.14159 -0.00001 0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00000 3.14159 0.00000 -3.14159 -3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.002053 0.000500 0.009866 0.002082 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.128736e-05 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 3 3 4 4 5 5 6 6 6 7 8 10 11 11 12 13 13 14 14 16 16 17 17 18 18 19 10 15 8 9 20 7 11 9 12 7 8 10 9 13 14 12 16 17 15 21 15 22 18 23 19 24 19 25 26 1.8008 1.8128 1.4054 1.3934 1.0195 1.3421 1.394 1.3325 1.3965 1.4577 1.4412 1.4126 1.4677 1.4072 1.4099 1.4587 1.4299 1.4281 1.4095 1.0935 1.4154 1.0931 1.3973 1.0944 1.3984 1.0945 1.4343 1.0954 1.0957 -DE/DX = 0.0021|-DE/DX = 0.0016|-DE/DX = 0.0004|-DE/DX = 0.001|-DE/DX = -0.0007|-DE/DX = 0.0013|-DE/DX = -0.0001|-DE/DX = 0.0018|-DE/DX = -0.0004|-DE/DX = -0.0002|-DE/DX = 0.0009|-DE/DX = -0.0015|-DE/DX = -0.0007|-DE/DX = 0.0003|-DE/DX = -0.0009|-DE/DX = 0.0008|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0014|-DE/DX = -0.0005|-DE/DX = -0.0007|-DE/DX = -0.0005|-DE/DX = -0.0007|-DE/DX = -0.0001|-DE/DX = -0.0006|-DE/DX = -0.0001|-DE/DX = -0.001|-DE/DX = -0.0002|-DE/DX = -0.0002 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 8 8 9 7 9 7 7 8 4 4 6 3 3 6 3 3 5 1 1 6 4 4 12 5 5 11 8 8 15 10 10 15 2 2 13 11 11 18 12 12 19 16 16 19 17 17 18 3 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 9 20 20 11 12 8 10 10 6 9 9 6 13 13 5 7 7 6 14 14 12 16 16 11 17 17 15 21 21 15 22 22 13 14 14 18 23 23 19 24 24 19 25 25 18 26 26 109.6066 126.1536 124.2398 115.1533 113.8307 106.71 135.1634 118.1266 132.0318 121.547 106.4212 109.0006 128.2254 122.774 126.4256 108.2616 125.3128 120.9541 118.4783 120.5676 122.4067 118.3846 119.2087 121.7494 118.9408 119.3098 116.4102 122.4762 121.1136 119.0076 120.4418 120.5506 118.612 118.2741 123.1139 120.2673 117.4568 122.2759 120.105 117.7762 122.1188 120.4215 120.1674 119.4111 120.6877 119.9876 119.3247 -DE/DX = -0.0004|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0009|-DE/DX = -0.0008|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = -0.0009|-DE/DX = -0.0007|-DE/DX = 0.0015|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = 0.0005|-DE/DX = -0.0004|-DE/DX = -0.0006|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = -0.0014|-DE/DX = 0.0008|-DE/DX = 0.0006|-DE/DX = -0.0006|-DE/DX = -0.0008|-DE/DX = 0.0014|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 9 9 20 20 8 8 20 20 11 11 7 7 12 12 9 9 8 8 10 10 7 7 10 10 7 7 8 8 4 4 6 6 3 3 6 6 1 1 6 6 4 4 16 16 4 4 12 12 5 5 11 11 8 8 21 21 10 10 22 22 11 11 23 23 12 12 24 24 16 16 25 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 8 8 8 8 9 9 9 9 7 7 11 11 9 9 12 12 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 13 13 13 13 14 14 14 14 12 12 12 12 16 16 16 16 17 17 17 17 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 19 19 19 6 13 6 13 5 7 5 7 6 9 12 16 3 7 11 17 4 9 4 9 3 13 3 13 1 14 1 14 3 5 3 5 15 21 15 21 15 22 15 22 5 17 5 17 18 23 18 23 19 24 19 24 2 14 2 14 2 13 2 13 19 25 19 25 18 26 18 26 17 26 17 0.0005 180.001 179.9993 -0.0001 179.9994 -0.0013 0.0005 -180.0002 -180.0014 0.0004 -0.0002 180.0002 -180.0006 0.0001 0.0001 -180.0004 -179.9997 -0.0013 0.0007 -180.0009 0.0006 180.0 180.0002 -0.0003 -0.0004 -180.0001 -179.9999 0.0004 180.0002 -0.0004 0.0016 180.001 -180.0003 0.0001 0.0003 -179.9993 -180.0002 -0.0002 -0.0005 179.9996 -0.0001 180.0004 -180.0004 0.0001 180.0002 -0.0007 0.0006 179.9996 179.9999 0.0006 -0.0006 180.0001 -179.9994 -0.0004 0.0002 -180.0008 179.9995 0.0005 -0.0005 180.0005 -0.0006 -180.0009 -179.9996 0.0001 0.0006 180.0007 179.9998 0.0 0.0001 179.9999 -179.9997 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 281.0758999999998 AuxInfo=1/0/N:18,19,16,17,14,13,15,10,11,12,8,6,7,9,2,1,4,5,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2/rA:26ClClNN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;;s4s6;s3s6;s3s5s7;s1s6;s4;s5s11;s8;s10;s2s13s14;s11;s12;s16;s17s18;s3;s13;s14;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.364111 0.000000 5.025560 5.206389 0.000000 3.310907 7.027840 3.603992 0.000000 5.776392 7.543990 2.460513 2.920130 0.000000 2.695272 4.503356 2.338584 2.543474 3.631081 0.000000 3.291028 5.927704 2.359796 1.318633 2.492223 1.455036 0.000000 4.028012 3.962065 1.410936 3.638110 3.584320 1.443822 2.334669 0.000000 4.718458 6.251440 1.414019 2.452435 1.328251 2.351904 1.493580 2.291665 0.000000 1.709133 3.987551 3.637016 3.316722 4.985863 1.391709 2.618707 2.442038 3.733940 0.000000 4.678560 8.226102 4.095046 1.395416 2.475613 3.730278 2.302068 4.550583 2.705920 4.672735 0.000000 5.738062 8.450986 3.658931 2.479833 1.396287 4.152378 2.741519 4.533043 2.291634 5.355001 1.435115 0.000000 4.562571 2.682301 2.525927 4.935600 4.907226 2.483072 3.669887 1.397416 3.655284 2.853560 5.929491 5.921287 0.000000 2.688738 2.685575 4.192226 4.686902 6.006256 2.421197 3.839910 2.795587 4.689732 1.400465 6.014101 6.568275 2.465984 0.000000 3.983771 1.724457 3.731333 5.308739 5.938108 2.779148 4.205622 2.374250 4.621584 2.412026 6.502359 6.767796 1.396837 1.399739 0.000000 5.315705 9.454976 5.526555 2.428705 3.765915 4.960105 3.608892 5.919922 4.136707 5.697513 1.431963 2.473562 7.277194 7.087319 7.734039 0.000000 7.075513 9.837007 4.882242 3.768818 2.431697 5.582343 4.170801 5.891182 3.606474 6.779915 2.474955 1.431025 7.261726 7.999186 8.169746 2.837949 0.000000 6.684811 10.647048 6.343343 3.682026 4.211264 6.145784 4.727240 6.952340 4.929960 6.993823 2.425442 2.815262 8.340516 8.368925 8.922690 1.371483 2.436658 0.000000 7.459474 10.818884 6.070661 4.210334 3.683397 6.407691 4.953378 6.939115 4.714833 7.462848 2.815349 2.423200 8.332828 8.771757 9.115037 2.434695 1.371778 1.427493 0.000000 6.006258 5.512347 1.006782 4.525308 2.808734 3.311340 3.330954 2.168417 2.154301 4.552555 4.844533 4.160583 2.890816 4.937925 4.243359 6.268300 5.204909 6.948026 6.490461 0.000000 5.649371 2.840911 2.853190 5.817205 5.313046 3.478573 4.511915 2.179166 4.187899 3.940463 6.683760 6.477536 1.086999 3.448492 2.172864 8.076271 7.734516 9.051980 8.899689 2.832612 0.000000 2.844918 2.829713 5.282892 5.458624 7.035230 3.411656 4.767428 3.886596 5.731454 2.168229 6.830860 7.508915 3.445429 1.091215 2.169143 7.790047 8.937415 9.114483 9.628706 6.023417 4.337206 0.000000 4.892421 9.508358 6.098097 2.623155 4.641351 5.112541 3.932878 6.260927 4.776853 5.594038 2.171670 3.452338 7.549940 6.992801 7.815251 1.092299 3.930066 2.160470 3.439789 6.930848 8.440091 7.565567 0.000000 7.907538 10.172296 5.033145 4.645388 2.629732 6.144645 4.817626 6.213947 3.944802 7.429881 3.453390 2.171696 7.524809 8.559106 8.565015 3.929257 1.091466 3.440448 2.160007 5.144190 7.854664 9.550705 5.021243 0.000000 7.345046 11.589612 7.416249 4.569264 5.300650 7.088778 5.704241 7.973213 6.002232 7.835321 3.423032 3.904992 9.351932 9.227928 9.866737 2.143190 3.405808 1.090258 2.170634 8.035841 10.095234 9.909426 2.507948 4.321471 0.000000 8.538186 11.862413 7.011614 5.300262 4.571848 7.479741 6.027623 7.954191 5.696547 8.551385 3.905688 3.421181 9.341012 9.854254 10.167004 3.404494 2.143050 2.170504 1.090852 7.345755 9.859367 10.717922 4.321566 2.506662 2.467306 0.000000 0.8100226 0.1652209 0.1372300 -9.99609 -9.98208 -9.98200 -9.98134 -9.96590 -9.95660 -9.95218 -9.93859 -9.93381 -9.92924 -9.91669 -9.91452 -9.91311 -9.91267 -9.20193 -9.19772 -7.02730 -7.02326 -7.01387 -7.01313 -7.00987 -7.00840 -0.94051 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4.951459 9.642984 6.067909 2.609689 4.653202 5.116670 3.941273 6.259917 4.765012 5.629035 2.164576 3.469898 7.567626 7.037952 7.860091 1.094433 3.949585 2.187102 3.465286 6.904998 8.457096 7.620392 0.000000 8.019572 10.264718 5.005664 4.660227 2.626214 6.145625 4.814748 6.203252 3.943437 7.460651 3.471811 2.166614 7.512249 8.587397 8.580309 3.949798 1.094515 3.467641 2.186581 5.097745 7.831249 9.585333 5.043589 0.000000 7.438385 11.747643 7.416447 4.589204 5.338112 7.121744 5.738073 8.000400 6.023054 7.899347 3.447000 3.941974 9.392821 9.299769 9.935914 2.165792 3.444731 1.095405 2.190956 8.033140 10.132274 9.989770 2.532276 4.365756 0.000000 8.664423 12.002955 7.007005 5.333086 4.595770 7.511894 6.056920 7.974560 5.716177 8.617713 3.939823 3.443869 9.366784 9.922525 10.224193 3.441043 2.165151 2.190262 1.095708 7.326968 9.874934 10.795190 4.364783 2.528102 2.508875 0.000000 0.7787792 0.1618493 0.1340007 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= 206 206 206 206 206 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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= 9316 NPrTT= 47389 LenC2= 7904 LenP2D= 25716. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 4.18D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 205 205 205 205 205 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1620.71255202772 -1620.73894821421 -0.026396186488 -1620.91207611572 -0.173127901514 -1620.90000203249 0.012074083237 -1620.97743337603 -0.077431343538 -1620.98176511366 -0.004331737637 -1620.98204983657 -0.000284722909 -1620.98217636098 -0.000126524408 -1620.98218822643 -0.000011865453 -1620.98217456612 0.000013660310 -1620.98217409733 0.000000468795 -1620.98217460795 -0.000000510624 -1620.98217493015 -0.000000322199 -1620.98217498767 -0.000000057525 -1620.98217498999 -0.000000002316 -1620.98217499007 -0.000000000083 -1620.98217499010 -0.000000000024 -1620.98217499010 0.000000000000 -1620.98217499 18 1.615735220388e+03 -6.809422821535e+03 2.076158502376e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063467. IVT= 166442 IEndB= 166442 NGot= 939524096 MDV= 643857450 LenX= 643857450 LenY= 643808609 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.41170756e-01 -8.56377672e-01 6.63529200e-05 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 17 17 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 -0.014642019 0.045413305 -0.000005852 0.044354982 -0.006578407 0.000003069 -0.012027054 0.025455473 -0.000001097 -0.013790769 0.015196645 -0.000002830 0.001595160 -0.005405112 -0.000000792 -0.010966076 -0.014648919 -0.000006886 0.013124940 -0.031453398 0.000012734 -0.007617267 -0.000437092 0.000004750 0.010057357 0.007187396 -0.000007359 0.015495863 -0.026327278 0.000004899 0.003042398 0.013067448 -0.000000031 -0.002528021 -0.012843388 0.000006013 -0.006227364 -0.006420713 -0.000002571 0.001705940 0.007293008 -0.000002808 -0.022310932 0.002738242 0.000002352 0.019082541 0.005368830 -0.000005545 0.016299863 -0.012093787 -0.000002071 -0.018915429 -0.002319952 -0.000000100 -0.016679303 0.009910203 -0.000001186 0.000622223 -0.010456701 0.000001585 0.002303420 -0.003300894 0.000000410 0.000746551 0.000607639 -0.000000567 0.001467991 0.000867103 0.000001028 0.000670478 -0.001896083 0.000000806 -0.002052608 0.002987100 0.000001086 -0.002812865 -0.001910669 0.000000964 0.045413305 0.011804689 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1620.99344745995 -1620.99379281119 -0.000345351248 -1620.99369685616 0.000095955033 -1620.99388710736 -0.000190251199 -1620.99389618277 -0.000009075409 -1620.99392898319 -0.000032800423 -1620.99392876188 0.000000221309 -1620.99392896447 -0.000000202587 -1620.99392927225 -0.000000307777 -1620.99392932954 -0.000000057292 -1620.99392933368 -0.000000004138 -1620.99392933380 -0.000000000125 -1620.99392933382 -0.000000000015 -1620.99392933385 -0.000000000033 -1620.99392933 14 1.615072764994e+03 -6.775312433803e+03 2.059463136519e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063467. IVT= 166442 IEndB= 166442 NGot= 939524096 MDV= 643857450 LenX= 643857450 LenY= 643808609 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 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 -100.719986 -100.714760 -14.069793 -14.024456 -14.023381 -9.997230 -9.991579 -9.991106 -9.986551 -9.968305 -9.960643 -9.955987 -9.945970 -9.941880 -9.937414 -9.923357 -9.920906 -9.917821 -9.917471 -9.199056 -9.193770 -7.024938 -7.019861 -7.011060 -7.010582 -7.005967 -7.004845 -0.947771 -0.895722 -0.855538 -0.832950 -0.805740 -0.781307 -0.762736 -0.727756 -0.702126 -0.686641 -0.679410 -0.635016 -0.600480 -0.589011 -0.553618 -0.550727 -0.525390 -0.509767 -0.481165 -0.474262 -0.456692 -0.445374 -0.430990 -0.429531 -0.418664 -0.414477 -0.401050 -0.392393 -0.381685 -0.370007 -0.356227 -0.354344 -0.334067 -0.333799 -0.328021 -0.316333 -0.308108 -0.286556 -0.277795 -0.272394 -0.262015 -0.255521 -0.239411 -0.220148 -0.210497 -0.210040 -0.115412 -0.072339 -0.046540 -0.042800 -0.042000 -0.032571 -0.002756 0.035925 0.044061 0.085477 0.090223 0.100863 0.118560 0.121406 0.127985 0.132428 0.135284 0.144640 0.144977 0.148927 0.177510 0.190505 0.195461 0.204690 0.216374 0.221611 0.238768 0.240055 0.245042 0.254498 0.260516 0.264043 0.276103 0.285243 0.296085 0.305226 0.309967 0.322499 0.322654 0.326164 0.326752 0.333922 0.335977 0.342255 0.345702 0.351780 0.362504 0.366233 0.373488 0.374768 0.384644 0.387054 0.389748 0.395525 0.396982 0.410238 0.422847 0.429936 0.431067 0.446138 0.447623 0.452030 0.472585 0.479995 0.502402 0.515198 0.520926 0.549068 0.554254 0.569879 0.573625 0.583732 0.589961 0.595143 0.606619 0.610074 0.614151 0.632951 0.659506 0.670017 0.676137 0.680558 0.697548 0.703405 0.717727 0.730196 0.742211 0.754378 0.769816 0.794764 0.814703 0.822033 0.841321 0.884549 0.899478 0.906604 0.935474 0.951059 0.963836 0.971411 0.987058 1.002230 1.009357 1.037274 1.067160 1.090043 1.108632 1.114959 1.139446 1.147327 1.155798 1.201320 1.213943 1.267283 1.282636 1.363732 1.454718 1.470268 1.509931 1.519261 5.856944 5.870387 5.889789 5.893731 5.904112 5.921639 8.790295 8.866369 22.234158 22.357497 22.484199 22.516136 22.539473 22.556626 22.560775 22.604761 22.635211 22.657373 22.665616 22.701385 22.752894 22.769081 31.488612 31.551625 31.554087 217.690270 217.780637 137.016847 137.016804 22.044352 22.045581 22.045528 15.953141 15.956854 15.955649 15.954149 15.952068 15.954419 15.954036 15.951530 15.954016 15.954035 15.956017 15.955882 15.954160 15.954269 21.398030 21.398155 20.478800 20.478568 20.497542 20.497710 20.497362 20.498416 1.793303 1.842125 2.022650 1.995451 2.531934 1.581835 2.398882 1.827154 1.913828 1.753083 1.883602 1.874516 1.668261 1.690153 1.527375 1.837359 1.598345 1.542968 1.599862 1.494336 1.594542 1.553344 1.078594 1.393020 1.739623 1.628384 1.724665 1.286655 1.089939 1.662894 1.279216 1.830572 1.548028 1.485430 1.379988 1.610011 1.327856 2.405129 2.321206 1.954363 2.026904 1.507090 1.406024 1.564456 1.967233 1.520274 1.743850 1.620554 1.676951 1.572948 2.758071 1.631181 2.763056 1.903728 1.383969 1.917622 1.410491 1.452081 2.121899 1.453325 1.305739 1.615364 1.182962 1.406425 1.285333 1.613522 1.941419 1.750801 1.885773 1.951438 1.181436 1.253325 1.259309 1.361602 1.520808 1.649535 1.295213 1.589071 1.789139 1.321954 1.768562 1.377257 2.087618 2.106022 1.355334 1.695377 1.885757 1.380931 1.975139 1.894086 1.389928 2.172869 2.014200 2.129547 1.503808 2.249568 1.941203 1.745747 2.356540 1.520828 1.530000 2.227917 2.153056 1.527506 2.306019 1.503806 2.284346 2.356622 2.265706 2.452783 1.561649 2.572488 2.823303 2.933995 1.668142 2.482484 1.943208 1.941768 2.640749 2.072237 3.083359 2.965614 2.678587 2.393336 3.126391 2.555829 3.137854 2.807069 3.104254 2.421206 2.534379 2.128331 2.518279 2.377057 2.740354 2.538419 2.652246 2.824485 2.562070 2.714426 2.780823 2.869293 2.878199 2.886071 2.908111 2.761802 2.876448 2.848591 2.882358 2.856637 2.885688 2.958717 3.011250 3.253553 2.676271 3.381737 2.926574 2.586168 3.033574 2.995509 2.683291 3.106366 3.442384 3.521940 4.216970 4.131577 16.518568 16.516745 16.552667 16.542268 16.572072 16.514810 34.855398 34.907165 57.411084 57.411747 57.409102 57.407771 57.413705 57.410414 57.401164 57.401278 57.396160 57.396902 57.398187 57.394770 57.380700 57.384309 80.072394 80.065879 80.066053 561.916597 562.012729 1.615072764994D+03 PT759S 2018-02-14T09:50:15.000+01:00 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 Cl Cl N N N C C C C C C C C C C C C C C H H H H H H H 0.060950 0.002704 -0.453513 0.072988 0.026337 0.332402 -0.118334 0.343226 -0.060314 -0.346160 0.069390 0.095984 -0.389276 -0.279411 -0.102259 -0.345557 -0.349615 -0.220220 -0.218699 0.324198 0.272876 0.276488 0.268014 0.264112 0.237033 0.236654 0.00000 -9.99723 -9.99158 -9.99111 -9.98655 -9.96830 -9.96064 -9.95599 -9.94597 -9.94188 -9.93741 -9.92336 -9.92091 -9.91782 -9.91747 -9.19906 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-0.34713 0.00000 0.52851 -0.12059 -0.00009 1.81911 0.60372 -0.53938 -0.00007 1.54328 0.65686 -0.57478 -0.59278 0.00002 0.00002 0.58908 0.17659 0.00002 0.39422 -0.00008 -0.76094 0.20492 0.02486 0.19003 0.00004 0.25820 0.18513 1.23830 -0.00008 0.49136 0.00020 1.64239 1.83124 -0.00035 -1.86224 -0.98972 0.64813 -1.09085 0.12264 0.88723 -0.00018 0.17261 -0.00001 0.48695 -0.38187 0.00000 0.26182 0.29337 0.04842 0.50579 0.32288 -0.06003 -0.17554 0.60321 0.35944 -0.51885 -0.21534 0.83893 -0.16281 0.25141 -0.05069 0.33907 1.10151 -0.27647 0.36159 -0.02961 -0.61498 -0.70498 2.38268 -0.94008 -0.94545 2.76359 -0.53286 0.42890 -1.26222 -0.08946 1.84423 1.30293 0.15392 -1.04191 0.00000 0.00000 0.00827 -0.00182 0.02051 0.01653 -0.05281 -0.01374 -0.06262 -0.00438 0.01430 -0.01922 -0.13093 0.03116 -0.04401 -0.00819 0.04485 -0.02620 -0.00147 -0.02071 -0.04042 0.02289 -0.02878 -0.01983 -0.03436 -0.01068 -0.00213 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 0.74384 1.22400 0.97495 1.00948 1.09646 0.91691 1.80207 1.78314 1.80210 0.22690 0.22875 0.22764 0.91965 0.67490 0.91196 0.91448 0.57391 0.95864 0.74384 1.22401 0.97473 1.01007 1.09075 0.92756 1.78209 1.80294 1.80244 0.22881 0.22712 0.22780 0.66160 0.92760 0.91433 0.56286 0.95243 0.97449 1.15908 0.83115 0.82115 0.74422 0.96382 0.99634 1.17579 0.11050 0.18553 0.45722 1.15980 0.83018 0.89225 0.77244 0.92912 1.16193 0.81298 -0.14245 0.26183 0.26081 1.15973 0.83029 0.88253 0.77559 0.92781 1.14067 0.85951 -0.12581 0.24783 0.28204 1.17422 0.81381 0.74387 0.45580 0.91011 0.89574 0.84445 -0.09454 -0.31054 0.21675 1.17429 0.81387 0.76208 0.40044 0.91248 0.88290 0.81203 -0.11966 0.25226 0.22664 1.17435 0.81388 0.76215 0.32535 0.90196 0.87136 0.80961 -0.11327 -0.06507 0.20581 1.17431 0.81403 0.77036 0.28840 0.86938 0.89795 0.81312 -0.03657 0.26342 0.19819 1.17445 0.81385 0.73792 0.76234 0.93515 0.79120 0.81727 0.09599 -0.06034 0.24593 1.17436 0.81393 0.76438 0.39132 0.87834 0.91161 0.79604 -0.03983 0.01198 0.22579 1.17438 0.81391 0.76554 0.38943 0.90824 0.88201 0.78656 -0.11840 0.07329 0.21946 1.17426 0.81413 0.74142 0.53803 0.89544 0.93640 0.82089 0.04553 0.16747 0.24008 1.17432 0.81407 0.74671 0.52796 0.90921 0.91728 0.80687 0.07377 0.07614 0.22672 1.17450 0.81399 0.75182 0.64537 0.76330 0.94554 0.82134 -0.06732 -0.03057 0.25113 1.17440 0.81401 0.75640 0.55891 0.91703 0.94642 0.74632 0.00955 0.18961 0.22669 1.17438 0.81403 0.75466 0.55560 0.90613 0.95152 0.75776 0.03864 0.15983 0.23355 1.17442 0.81415 0.75629 0.53379 0.93478 0.91746 0.75063 0.07278 0.02351 0.24690 1.17443 0.81414 0.75776 0.53530 0.94419 0.91104 0.74197 0.13349 -0.03435 0.24372 0.48498 0.18438 0.50891 0.22033 0.50631 0.21480 0.51142 0.22145 0.51203 0.22609 0.51480 0.25020 0.51493 0.25071 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 Cl Cl N N N C C C C C C C C C C C C C C H H H H H H H 0.010212 -0.035494 -0.444798 0.061095 0.019822 0.350326 -0.117327 0.313857 -0.052589 -0.313763 0.072081 0.105572 -0.373655 -0.273058 -0.069108 -0.339330 -0.346099 -0.224702 -0.221703 0.330638 0.270762 0.278883 0.267136 0.261884 0.234997 0.234363 0.00000 -4.23517373e-01 -9.67131202e-01 1.05824978e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.0765 -2.4582 0.0003 2.6836 -112.0280 -114.6009 -126.3438 -5.7148 0.0007 -0.0014 5.6296 3.0566 -8.6862 -5.7148 0.0007 -0.0014 -293.3706 -77.0812 0.0014 -39.3239 -2.8235 -0.0023 -46.2447 -17.8118 0.0033 -0.0012 -7742.2989 -1569.8622 -135.8808 -8.3044 -0.0232 -138.0177 0.0661 -0.0236 0.0914 -1495.1208 -1465.2433 -319.9456 0.0043 0.0045 -13.4564 0 -1620.9939293 4.881E-9 0.001233 4.1854503,2.2725244,-6.4579747,-4.2487774,0.0004924,-0.0010583 C01 [X(C14H7Cl2N3)] -0.4235174 -0.9671312 0.0001058 @ -0.000692417 0.001927762 -0.000000278 0.001558114 -0.000226393 0.000000292 0.000677512 -0.001770349 -0.000000838 -0.000884270 0.000838478 0.000000137 -0.001826059 -0.000013493 0.000000259 -0.001041665 0.003470762 0.000001780 0.000909015 -0.002122620 -0.000002859 0.000578874 -0.000175958 -0.000000733 0.001147348 0.001907581 0.000002394 0.001433236 -0.005875564 0.000000542 0.000653034 0.001003824 -0.000000629 -0.000140815 -0.001599098 -0.000001153 0.002208578 -0.000339381 0.000000262 0.001367958 0.002002298 0.000000327 -0.004978088 -0.000002247 -0.000001169 -0.000718807 -0.000422933 0.000001563 -0.000123591 0.000653886 0.000001038 0.000109595 -0.000679523 0.000000072 0.000367307 0.000690873 -0.000000061 -0.000152606 0.000663981 -0.000000136 -0.000219406 0.000494390 0.000000186 -0.000249773 -0.000461595 0.000000168 -0.000222434 -0.000051766 -0.000000361 -0.000252352 0.000195446 -0.000000257 0.000262947 0.000021007 -0.000000332 0.000228764 -0.000129369 -0.000000214 281.0758999999998 AuxInfo=1/0/N:18,19,16,17,14,13,15,10,11,12,8,6,7,9,2,1,4,5,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2/rA:26ClClNN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;;s4s6;s3s6;s3s5s7;s1s6;s4;s5s11;s8;s10;s2s13s14;s11;s12;s16;s17s18;s3;s13;s14;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000254359 EM64L-G09RevD.01 14-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C14H7Cl2N3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 281.0758999999998 0 1 AuxInfo=1/0/N:18,19,16,17,14,13,15,10,11,12,8,6,7,9,2,1,4,5,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2/rA:26ClClNN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;;s4s6;s3s6;s3s5s7;s1s6;s4;s5s11;s8;s10;s2s13s14;s11;s12;s16;s17s18;s3;s13;s14;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1356.inp" -scrdir="/scratch/" chk=000254359-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 000254359 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 35 35 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 34.9688527 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.005876 0.001234 0.010681 0.003017 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -9.341878e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1479.7826259145 220 508 220 73 73 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 26 26 26 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 0 281.0758999999998 AuxInfo=1/0/N:18,19,16,17,14,13,15,10,11,12,8,6,7,9,2,1,4,5,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2/rA:26ClClNN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;;s4s6;s3s6;s3s5s7;s1s6;s4;s5s11;s8;s10;s2s13s14;s11;s12;s16;s17s18;s3;s13;s14;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.527745 0.000000 5.111950 5.307263 0.000000 3.407892 7.168268 3.588858 0.000000 5.892267 7.641498 2.433517 2.940639 0.000000 2.802658 4.627302 2.317575 2.558481 3.633197 0.000000 3.411781 6.049176 2.318884 1.342137 2.488059 1.457653 0.000000 4.127453 4.069719 1.405384 3.650754 3.577212 1.441230 2.325936 0.000000 4.816944 6.355596 1.393396 2.452865 1.332490 2.342722 1.467660 2.287113 0.000000 1.800780 4.093296 3.634024 3.357952 5.013604 1.412569 2.653358 2.447850 3.746917 0.000000 4.772553 8.355347 4.072120 1.393995 2.494367 3.737427 2.309762 4.553978 2.702542 4.709243 0.000000 5.855005 8.566312 3.629613 2.500102 1.396514 4.160980 2.746259 4.530751 2.286804 5.394841 1.458689 0.000000 4.669932 2.778484 2.530335 4.965144 4.900386 2.500598 3.678042 1.407179 3.657137 2.869572 5.946073 5.925064 0.000000 2.766224 2.778551 4.199891 4.735792 6.032667 2.451313 3.877061 2.809599 4.707708 1.409926 6.056516 6.608757 2.483865 0.000000 4.085106 1.812800 3.745840 5.360487 5.955822 2.814733 4.239384 2.393978 4.640677 2.434466 6.543596 6.799615 1.409466 1.415383 0.000000 5.398481 9.590927 5.501657 2.425461 3.780446 4.970023 3.620317 5.923829 4.131131 5.739321 1.429869 2.491574 7.296540 7.136601 7.780953 0.000000 7.186150 9.946086 4.855232 3.782210 2.433068 5.588043 4.172645 5.886465 3.604126 6.817114 2.491327 1.428083 7.260526 8.036634 8.197016 2.855547 0.000000 6.794496 10.804283 6.341518 3.707136 4.243061 6.180680 4.761468 6.979392 4.949059 7.061417 2.451734 2.846754 8.380235 8.442814 8.991827 1.397288 2.461752 0.000000 7.579269 10.962965 6.068927 4.237780 3.712665 6.438781 4.981610 6.961901 4.735873 7.525903 2.844270 2.449171 8.362985 8.838285 9.174156 2.457503 1.398429 1.434318 0.000000 6.105290 5.603695 1.019540 4.518142 2.767768 3.302924 3.300363 2.169144 2.140015 4.559704 4.823855 4.121846 2.891373 4.951859 4.257173 6.244337 5.164617 6.941173 6.478553 0.000000 5.763128 2.917169 2.869684 5.848113 5.300158 3.500469 4.519849 2.197373 4.192686 3.962987 6.699160 6.474729 1.093524 3.471582 2.185237 8.093300 7.724916 9.086577 8.922562 2.838756 0.000000 2.894183 2.904572 5.292263 5.511579 7.065857 3.442941 4.809511 3.902596 5.751437 2.178205 6.878950 7.555766 3.466374 1.093126 2.184286 7.847677 8.981789 9.196875 9.702728 6.039627 4.363557 0.000000 4.951459 9.642983 6.067909 2.609689 4.653202 5.116671 3.941273 6.259918 4.765012 5.629035 2.164576 3.469898 7.567625 7.037952 7.860091 1.094433 3.949586 2.187101 3.465286 6.904998 8.457096 7.620391 0.000000 8.019571 10.264717 5.005663 4.660227 2.626214 6.145625 4.814748 6.203252 3.943436 7.460651 3.471810 2.166613 7.512248 8.587396 8.580309 3.949798 1.094514 3.467642 2.186581 5.097744 7.831249 9.585332 5.043589 0.000000 7.438385 11.747642 7.416448 4.589204 5.338112 7.121744 5.738074 8.000401 6.023054 7.899347 3.447000 3.941974 9.392820 9.299769 9.935914 2.165793 3.444731 1.095404 2.190956 8.033140 10.132274 9.989770 2.532276 4.365755 0.000000 8.664423 12.002955 7.007005 5.333086 4.595770 7.511893 6.056920 7.974560 5.716177 8.617713 3.939823 3.443868 9.366783 9.922525 10.224193 3.441043 2.165151 2.190262 1.095708 7.326967 9.874933 10.795189 4.364783 2.528102 2.508875 0.000000 C14H7Cl2N3 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 0 281.0758999999998 AuxInfo=1/0/N:18,19,16,17,14,13,15,10,11,12,8,6,7,9,2,1,4,5,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2/rA:26ClClNN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;;s4s6;s3s6;s3s5s7;s1s6;s4;s5s11;s8;s10;s2s13s14;s11;s12;s16;s17s18;s3;s13;s14;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7787792 0.1618493 0.1340007 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= 9316 NPrTT= 47389 LenC2= 7904 LenP2D= 25716. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 4.18D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 205 205 205 205 205 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1620.74806641228 -1620.76974596420 -0.021679551915 -1620.92788187804 -0.158135913840 -1620.91467779858 0.013204079455 -1620.98868887350 -0.074011074918 -1620.99354998587 -0.004861112365 -1620.99378484744 -0.000234861577 -1620.99390035095 -0.000115503505 -1620.99391198288 -0.000011631928 -1620.99391354739 -0.000001564508 -1620.99393919870 -0.000025651315 -1620.99393929390 -0.000000095200 -1620.99393919150 0.000000102402 -1620.99393947100 -0.000000279505 -1620.99393949097 -0.000000019971 -1620.99393949331 -0.000000002334 -1620.99393949347 -0.000000000165 -1620.99393949349 -0.000000000021 -1620.99393949349 0.000000000004 -1620.99393949 19 1.615072714138e+03 -6.775312366540e+03 2.059463086993e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=301063823. IVT= 166798 IEndB= 166798 NGot= 939524096 MDV= 643857094 LenX= 643857094 LenY= 643808253 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= 24310 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 939523612 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=300905096. 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 1.32D-14 1.23D-09 XBig12= 1.34D+03 2.69D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 1.32D-14 1.23D-09 XBig12= 1.76D+02 1.80D+00. 78 vectors produced by pass 2 Test12= 1.32D-14 1.23D-09 XBig12= 1.27D+00 1.56D-01. 78 vectors produced by pass 3 Test12= 1.32D-14 1.23D-09 XBig12= 1.74D-03 6.26D-03. 74 vectors produced by pass 4 Test12= 1.32D-14 1.23D-09 XBig12= 6.35D-07 7.41D-05. 21 vectors produced by pass 5 Test12= 1.32D-14 1.23D-09 XBig12= 9.00D-11 1.57D-06. 2 vectors produced by pass 6 Test12= 1.32D-14 1.23D-09 XBig12= 2.07D-14 2.37D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 409 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 221.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 403.478 -12.477 192.135 0.003 -0.014 68.440 792.451 -37.020 453.129 0.009 -0.039 103.126 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1749.600S 2018-02-14T09:57:41.000+01:00 -100.71999 -100.71476 -14.06979 -14.02446 -14.02338 -9.99723 -9.99158 -9.99111 -9.98655 -9.96831 -9.96064 -9.95599 -9.94597 -9.94188 -9.93741 -9.92336 -9.92091 -9.91782 -9.91747 -9.19906 -9.19377 -7.02494 -7.01986 -7.01106 -7.01058 -7.00597 -7.00485 -0.94777 -0.89572 -0.85554 -0.83295 -0.80574 -0.78131 -0.76274 -0.72776 -0.70213 -0.68664 -0.67941 -0.63502 -0.60048 -0.58901 -0.55362 -0.55073 -0.52539 -0.50977 -0.48117 -0.47426 -0.45669 -0.44538 -0.43099 -0.42953 -0.41866 -0.41448 -0.40105 -0.39239 -0.38169 -0.37001 -0.35623 -0.35434 -0.33407 -0.33380 -0.32802 -0.31633 -0.30811 -0.28656 -0.27780 -0.27240 -0.26202 -0.25552 -0.23941 -0.22015 -0.21050 -0.21004 -0.11541 -0.07234 -0.04654 -0.04280 -0.04200 -0.03257 -0.00276 0.03592 0.04406 0.08548 0.09022 0.10086 0.11856 0.12140 0.12798 0.13243 0.13528 0.14464 0.14498 0.14893 0.17751 0.19050 0.19546 0.20469 0.21637 0.22161 0.23876 0.24005 0.24504 0.25450 0.26050 0.26404 0.27610 0.28524 0.29608 0.30522 0.30996 0.32250 0.32265 0.32616 0.32675 0.33392 0.33598 0.34225 0.34570 0.35178 0.36250 0.36623 0.37349 0.37477 0.38464 0.38705 0.38974 0.39552 0.39698 0.41023 0.42284 0.42993 0.43106 0.44614 0.44762 0.45203 0.47259 0.48000 0.50240 0.51520 0.52092 0.54907 0.55425 0.56988 0.57362 0.58373 0.58996 0.59514 0.60662 0.61007 0.61415 0.63295 0.65951 0.67002 0.67614 0.68056 0.69755 0.70340 0.71773 0.73020 0.74221 0.75438 0.76981 0.79476 0.81470 0.82203 0.84132 0.88455 0.89948 0.90660 0.93547 0.95105 0.96384 0.97140 0.98706 1.00223 1.00935 1.03727 1.06716 1.09004 1.10863 1.11496 1.13945 1.14733 1.15579 1.20132 1.21394 1.26728 1.28263 1.36373 1.45472 1.47027 1.50993 1.51926 5.85694 5.87039 5.88979 5.89373 5.90411 5.92164 8.79029 8.86637 22.23416 22.35750 22.48420 22.51614 22.53947 22.55662 22.56077 22.60476 22.63521 22.65737 22.66562 22.70138 22.75289 22.76908 31.48861 31.55162 31.55409 217.69027 217.78064 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 Cl Cl N N N C C C C C C C C C C C C C C H H H H H H H 0.010211 -0.035495 -0.444803 0.061106 0.019830 0.350325 -0.117353 0.313859 -0.052596 -0.313754 0.072098 0.105551 -0.373663 -0.273058 -0.069099 -0.339329 -0.346089 -0.224706 -0.221704 0.330639 0.270766 0.278882 0.267137 0.261884 0.235000 0.234364 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl Cl N N N C C C C C C C C C C C C C C 0.010211 -0.035495 -0.114165 0.061106 0.019830 0.350325 -0.117353 0.313859 -0.052596 -0.313754 0.072098 0.105551 -0.102897 0.005824 -0.069099 -0.072193 -0.084205 0.010294 0.012660 0.00000 -4.30969523e-01 -9.63837734e-01 1.05985652e-04 4.03477804e+02 -1.24767035e+01 1.92135312e+02 3.37171240e-03 -1.38113794e-02 6.84402433e+01 -3.8440 -3.8250 -0.0014 0.0011 0.0018 10.0893 42.5226 73.7555 102.1991 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 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 42.5126 73.7115 102.1991 124.7751 156.7056 169.1413 219.7413 236.7279 240.2935 283.7758 343.5384 367.1451 383.5419 410.9444 449.5439 453.7083 487.2155 511.6756 533.8011 565.0011 565.7189 587.4211 587.6995 591.1386 615.1315 679.3546 724.0317 745.8292 764.5822 768.3359 778.1431 809.3948 830.9353 849.9132 855.0353 885.1198 886.7836 941.9310 970.1120 996.9221 1004.5201 1011.1031 1080.9210 1115.6734 1151.7503 1155.5848 1208.5328 1226.0897 1234.3313 1247.6678 1281.2764 1327.3608 1341.4245 1371.3215 1393.3395 1408.2965 1430.2586 1458.8515 1465.4568 1507.4537 1545.0737 1568.5398 1579.7670 1616.8994 1632.5037 3134.0981 3148.0604 3162.8405 3166.3761 3172.3634 3177.5965 3585.7535 9.9984 5.9413 10.9353 7.5079 6.2986 19.7927 5.9039 10.1665 5.2574 9.1744 5.7724 5.8472 12.9499 5.8888 7.7895 8.7170 3.4473 6.9715 3.9280 2.4450 1.6507 3.4872 6.9039 7.4916 6.6921 9.1189 5.0685 6.8004 8.9598 3.8015 1.3878 5.4178 7.1373 1.4161 1.4725 1.6624 6.5547 7.4266 1.3570 1.3248 5.2777 2.2379 1.8255 1.6716 3.1464 1.2288 2.5482 1.8912 2.2353 3.2833 2.0351 2.8585 3.1798 5.2072 4.7092 3.7952 5.2553 3.3570 3.6939 5.1247 7.9547 9.5395 7.1782 7.4203 8.4452 1.0860 1.0895 1.0957 1.0937 1.1004 1.0930 1.0806 0.0106 0.0190 0.0673 0.0689 0.0911 0.3336 0.1680 0.3357 0.1789 0.4353 0.4014 0.4644 1.1224 0.5859 0.9275 1.0572 0.4821 1.0754 0.6594 0.4599 0.3113 0.7090 1.4049 1.5424 1.4919 2.4796 1.5655 2.2288 3.0860 1.3222 0.4951 2.0912 2.9035 0.6027 0.6343 0.7673 3.0369 3.8822 0.7524 0.7758 3.1377 1.3479 1.2567 1.2259 2.4591 0.9668 2.1928 1.6751 2.0066 3.0113 1.9685 2.9673 3.3712 5.7694 5.3866 4.4348 6.3340 4.2094 4.6740 6.8614 11.1886 13.8282 10.5548 11.4298 13.2607 6.2850 6.3617 6.4577 6.4603 6.5250 6.5021 8.1859 0.1083 0.1973 0.3249 3.0226 1.5117 0.2515 0.5480 2.1410 0.1263 2.8368 2.2152 0.2176 7.4196 0.8560 1.0396 8.9124 3.2109 0.0428 1.4731 23.7068 50.4003 58.3001 1.5628 17.9337 1.2724 2.6502 0.0064 15.5674 37.3367 2.5313 101.0170 0.1094 11.1739 30.0259 32.7443 0.0344 7.3025 100.5518 3.0489 0.0011 0.1838 12.7659 53.2490 8.5291 18.5845 10.8352 31.6825 5.7303 0.4565 11.3461 75.1323 118.3251 24.5927 33.1568 56.2285 30.6953 37.9429 10.8543 37.6061 5.1645 4.8123 63.4764 118.2562 217.7023 77.0299 2.8624 7.3728 12.7277 0.1411 33.3625 0.8827 69.2956 17 17 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.00 0.00 -0.16 0.00 0.00 0.31 0.00 0.00 -0.24 0.00 0.00 -0.05 0.00 0.00 -0.17 0.00 0.00 -0.16 0.00 0.00 -0.15 0.00 0.00 -0.18 0.00 0.00 -0.20 0.00 0.00 -0.10 0.00 0.00 0.03 0.00 0.00 -0.04 0.00 0.00 -0.07 0.00 0.00 0.02 0.00 0.00 0.05 0.00 0.00 0.20 0.00 0.00 0.07 0.00 0.00 0.31 0.00 0.00 0.24 0.00 0.00 -0.25 0.00 0.00 -0.05 0.00 0.00 0.09 0.00 0.00 0.25 0.00 0.00 0.02 0.00 0.00 0.45 0.00 0.00 0.33 0.00 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