Gaussian 09 GINC-KIMIK2024 CBGUSER 000285281 EM64L-G09RevD.01 29-Mar-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 320.5208999999998 0 1 AuxInfo=1/0/N:20,18,12,13,17,14,15,9,10,19,16,11,1,2,3,7,4,5,8,6/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.2,18.2,19.2/rA:28ClClClNN2NN2N2C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;;;;;s4;s5s9;s4s5s6;s9;s10;s1s12;s2s13s14;s6s7s8;s7;s17;s3s8s18;s17;s4;s12;s13;s6;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20921.inp" -scrdir="/scratch/" chk=000285281.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 000285281 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 35 35 35 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 34.9688527 34.9688527 34.9688527 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 3 3 3 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 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 1 2 3 4 4 4 5 5 6 6 6 7 7 8 8 9 9 10 12 12 13 13 14 17 17 18 18 20 20 20 14 15 19 9 11 21 10 11 11 16 24 16 17 16 19 10 12 13 14 22 15 23 15 18 20 19 25 26 27 28 1.7156 1.7155 1.7179 1.4072 1.4156 1.0162 1.4056 1.3633 1.4118 1.3917 1.0361 1.3885 1.3591 1.3846 1.3605 1.4453 1.4037 1.4073 1.3858 1.0882 1.3848 1.0913 1.4204 1.4175 1.4865 1.3927 1.0868 1.1016 1.1052 1.1017 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 11 10 11 11 16 16 16 4 4 10 5 5 9 4 4 5 9 9 14 10 10 15 1 1 12 2 2 13 6 6 7 7 7 18 17 17 19 3 3 8 17 17 17 26 26 27 4 4 4 5 6 6 6 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 11 21 21 11 16 24 24 17 19 10 12 12 9 13 13 5 6 6 14 22 22 15 23 23 12 15 15 13 14 14 7 8 8 18 20 20 19 25 25 8 18 18 26 27 28 27 28 28 105.7795 127.2352 126.9854 105.0744 126.3032 115.8291 117.8677 117.3693 115.6305 106.3005 131.7483 121.9512 109.8425 129.9785 120.179 113.0032 125.8659 121.1309 116.3602 121.7251 121.9147 117.1622 120.4277 122.4101 119.2231 118.5967 122.1802 119.3878 118.445 122.1672 115.0832 120.2507 124.6661 121.282 117.3289 121.3891 117.3549 120.9581 121.687 116.2388 120.064 123.6972 111.4494 112.3477 111.4044 106.9921 107.4011 106.9585 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 21 21 9 9 21 21 11 11 10 10 16 16 24 24 11 11 24 24 17 17 16 16 19 19 16 16 4 4 12 12 4 4 10 10 5 5 9 9 9 9 22 22 10 10 23 23 1 1 12 12 7 7 20 20 7 7 7 18 18 18 17 17 25 25 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 17 17 17 17 17 17 18 18 18 18 9 9 9 9 11 11 11 11 10 10 11 11 11 11 11 11 16 16 16 16 16 16 17 17 16 16 19 19 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 18 18 18 18 20 20 20 20 20 20 19 19 19 19 10 12 10 12 5 6 5 6 9 13 4 6 4 5 4 5 7 8 7 8 6 8 18 20 6 7 3 18 5 13 5 13 14 22 14 22 15 23 15 23 1 15 1 15 2 14 2 14 2 13 2 13 19 25 19 25 26 27 28 26 27 28 3 8 3 8 0.002 -179.995 179.9875 -0.0095 -0.0016 179.9936 -179.9871 0.0081 0.0009 179.9985 0.0004 -179.9951 0.0084 -179.9968 -179.9997 -0.0048 179.9899 -0.0102 -0.0019 179.998 179.9995 -0.0004 0.0014 -179.9819 179.9987 -0.0013 -179.9996 0.0022 -0.0019 -179.9997 179.9955 -0.0024 179.9968 -0.0049 0.0002 179.9985 -179.9948 0.0051 0.0026 -179.9975 -179.9971 0.0017 0.0045 -179.9966 179.9986 -0.0007 -0.0013 179.9994 -0.002 179.9973 179.9992 -0.0015 -0.0006 -179.9993 179.9821 -0.0167 -120.5964 -0.5301 119.4616 59.4203 179.4866 -60.5217 -179.9995 -0.0013 -0.0008 179.9974 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 154 168 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 28 28 28 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= 11026 NPrTT= 55056 LenC2= 8684 LenP2D= 27228. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 3.48D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 154 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00945 0.01506 0.01537 0.01546 0.01629 0.01641 0.01669 0.01727 0.01779 0.01802 0.01836 0.01849 0.01915 0.01970 0.01979 0.02035 0.02057 0.02064 0.02146 0.02153 0.02159 0.02186 0.02195 0.07412 0.07437 0.13384 0.15615 0.16000 0.16000 0.16000 0.16000 0.16004 0.16064 0.20344 0.22066 0.23459 0.23738 0.24129 0.24421 0.24768 0.25000 0.25000 0.25000 0.25000 0.25000 0.25078 0.25888 0.27605 0.32457 0.33121 0.33504 0.33551 0.33855 0.34087 0.34669 0.35026 0.35192 0.35286 0.37243 0.40339 0.41217 0.41558 0.42012 0.42150 0.43409 0.44360 0.44389 0.44711 0.45013 0.45855 0.46768 0.47010 0.47192 0.49002 0.49803 0.51246 0.52849 0.66372 RFO step: Lambda=-4.41184170D-06. 1 2 0.00119974 0.00000075 0.00000060 0.00000013 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 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 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 3.43120 3.43348 3.43281 2.64813 2.63040 1.94274 2.66696 2.54470 2.63263 2.61196 1.93388 2.59339 2.57602 2.60050 2.54249 2.72313 2.65553 2.66660 2.66368 2.06515 2.65865 2.06424 2.68877 2.69963 2.85168 2.65146 2.06083 2.08878 2.07859 2.08895 1.85809 2.30247 2.12262 1.81027 2.23115 2.02222 2.02982 2.04033 2.01437 1.83260 2.31379 2.13680 1.92995 2.26056 2.09267 1.99386 2.15010 2.13922 2.03597 2.14842 2.09879 2.05658 2.11467 2.11193 2.05412 2.10631 2.12275 2.05988 2.10171 2.12160 2.01694 2.06954 2.19671 2.11753 2.05202 2.11364 2.02893 2.12421 2.13004 2.02832 2.08638 2.16849 1.93491 1.91852 1.93465 1.90238 1.87089 1.90143 0.00030 -3.14140 -3.14073 0.00075 -0.00007 -3.14117 3.14103 -0.00006 0.00040 -3.14081 -0.00020 3.14090 0.00095 -3.14011 3.14135 0.00030 3.14018 -0.00060 -0.00023 -3.14101 -3.14066 0.00005 -0.00003 -3.14154 3.14080 0.00011 3.14136 -0.00031 -0.00044 3.14080 3.14125 -0.00069 -3.14089 0.00067 0.00058 -3.14105 3.14107 -0.00041 -0.00011 -3.14158 -3.14116 0.00031 0.00046 -3.14125 -3.14021 0.00099 0.00127 -3.14072 -0.00165 3.14035 3.14006 -0.00112 -0.00015 3.14119 3.14136 -0.00049 -2.11361 -0.00914 2.09396 1.02806 3.13253 -1.04755 -3.14134 0.00033 0.00051 -3.14100 -0.00063 -0.00063 0.00010 -0.00030 0.00013 0.00012 -0.00013 -0.00023 0.00021 -0.00027 -0.00015 -0.00024 0.00003 0.00062 -0.00045 -0.00009 0.00019 0.00007 0.00013 -0.00006 0.00017 -0.00006 -0.00026 -0.00013 -0.00012 0.00011 -0.00003 0.00003 -0.00002 0.00002 -0.00007 0.00017 -0.00010 0.00005 -0.00010 0.00000 0.00010 0.00020 -0.00012 0.00011 -0.00001 -0.00009 -0.00006 0.00001 0.00005 -0.00002 0.00003 -0.00001 0.00002 -0.00011 0.00008 -0.00001 -0.00006 0.00007 0.00005 -0.00008 0.00003 0.00003 -0.00003 0.00000 0.00012 0.00005 -0.00017 -0.00009 0.00003 0.00005 -0.00004 0.00000 0.00004 0.00001 -0.00024 0.00022 0.00006 0.00008 0.00006 -0.00009 -0.00003 -0.00009 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00000 -0.00002 -0.00001 0.00001 0.00000 -0.00001 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 0.00000 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 0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00054 -0.00055 -0.00012 -0.00003 0.00052 0.00013 0.00002 0.00009 0.00055 0.00008 0.00012 0.00000 -0.00003 0.00059 -0.00014 0.00009 0.00006 -0.00006 -0.00015 -0.00016 -0.00010 -0.00012 0.00014 -0.00007 -0.00017 -0.00014 -0.00012 -0.00007 0.00003 -0.00007 0.00010 0.00008 -0.00018 0.00026 -0.00009 0.00006 0.00002 0.00029 0.00011 0.00005 -0.00007 0.00002 -0.00007 -0.00005 0.00013 -0.00034 0.00053 -0.00019 -0.00013 -0.00005 0.00018 -0.00019 -0.00001 0.00020 -0.00046 0.00039 0.00007 -0.00050 0.00039 0.00011 -0.00012 0.00062 -0.00050 0.00003 -0.00013 0.00010 -0.00009 0.00002 0.00007 0.00007 -0.00024 0.00016 -0.00001 0.00036 -0.00002 -0.00018 0.00001 -0.00018 0.00008 0.00005 0.00003 0.00000 -0.00006 -0.00003 -0.00002 0.00001 0.00003 0.00001 0.00002 -0.00001 0.00010 0.00014 0.00005 0.00009 -0.00003 0.00006 0.00002 0.00011 0.00008 -0.00002 0.00001 0.00002 -0.00010 0.00001 -0.00001 0.00001 -0.00007 -0.00005 -0.00005 -0.00003 0.00005 0.00003 0.00002 0.00000 0.00003 0.00002 0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 0.00003 0.00001 0.00004 0.00003 -0.00003 -0.00002 -0.00004 -0.00003 0.00000 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00002 0.00002 0.00002 0.00002 0.00001 -0.00001 0.00002 0.00000 -0.00183 -0.00181 0.00042 -0.00076 0.00010 0.00022 -0.00035 -0.00056 0.00022 -0.00073 -0.00047 -0.00056 0.00006 0.00115 -0.00091 -0.00031 0.00046 0.00021 0.00039 -0.00013 0.00045 -0.00014 -0.00076 -0.00033 -0.00033 0.00032 -0.00003 0.00012 -0.00008 0.00012 -0.00039 0.00105 -0.00066 0.00004 -0.00076 0.00001 0.00075 0.00077 -0.00060 0.00044 -0.00005 -0.00039 -0.00026 0.00006 0.00020 0.00016 -0.00026 0.00010 0.00019 -0.00070 0.00051 0.00003 -0.00044 0.00041 0.00044 -0.00050 0.00006 0.00037 -0.00028 -0.00009 0.00068 -0.00031 -0.00037 -0.00045 0.00023 0.00022 -0.00024 -0.00002 0.00026 0.00005 -0.00094 0.00089 0.00051 0.00025 0.00048 -0.00064 -0.00001 -0.00062 -0.00012 -0.00010 0.00074 0.00075 -0.00012 -0.00005 -0.00086 -0.00080 -0.00036 -0.00010 0.00029 0.00023 -0.00074 -0.00067 -0.00066 -0.00059 -0.00008 -0.00137 -0.00016 -0.00145 -0.00064 0.00075 -0.00027 -0.00030 0.00075 -0.00069 0.00015 0.00014 0.00030 0.00007 0.00029 0.00006 -0.00015 -0.00002 -0.00014 -0.00001 -0.00026 -0.00024 0.00002 0.00004 0.00017 0.00015 0.00004 0.00002 -0.00002 -0.00001 -0.00004 -0.00003 -0.00010 -0.00010 -0.00007 -0.00008 -0.00019 -0.00003 -0.00017 0.00000 0.00051 0.00019 -0.00012 0.00048 0.00016 -0.00015 0.00025 0.00026 0.00009 0.00010 -0.00237 -0.00236 0.00029 -0.00079 0.00062 0.00036 -0.00033 -0.00047 0.00078 -0.00065 -0.00035 -0.00055 0.00004 0.00175 -0.00105 -0.00022 0.00052 0.00016 0.00024 -0.00029 0.00035 -0.00027 -0.00062 -0.00040 -0.00050 0.00018 -0.00015 0.00005 -0.00005 0.00005 -0.00029 0.00113 -0.00084 0.00030 -0.00085 0.00008 0.00077 0.00107 -0.00049 0.00050 -0.00012 -0.00038 -0.00033 0.00001 0.00032 -0.00018 0.00028 -0.00010 0.00006 -0.00076 0.00069 -0.00016 -0.00045 0.00061 -0.00002 -0.00011 0.00013 -0.00013 0.00012 0.00002 0.00056 0.00031 -0.00088 -0.00042 0.00011 0.00031 -0.00034 0.00000 0.00034 0.00012 -0.00117 0.00105 0.00050 0.00061 0.00046 -0.00082 0.00000 -0.00080 -0.00004 -0.00005 0.00077 0.00076 -0.00018 -0.00008 -0.00089 -0.00079 -0.00033 -0.00009 0.00031 0.00022 -0.00063 -0.00053 -0.00061 -0.00051 -0.00011 -0.00131 -0.00013 -0.00133 -0.00056 0.00074 -0.00026 -0.00028 0.00065 -0.00068 0.00014 0.00015 0.00023 0.00002 0.00024 0.00003 -0.00011 0.00001 -0.00012 0.00000 -0.00023 -0.00023 0.00003 0.00004 0.00017 0.00016 0.00006 0.00004 0.00001 0.00000 0.00001 0.00000 -0.00013 -0.00012 -0.00011 -0.00011 -0.00020 -0.00004 -0.00018 -0.00002 0.00051 0.00020 -0.00010 0.00049 0.00018 -0.00012 0.00026 0.00025 0.00011 0.00010 3.42883 3.43112 3.43311 2.64734 2.63102 1.94309 2.66663 2.54423 2.63340 2.61131 1.93353 2.59284 2.57605 2.60225 2.54144 2.72290 2.65605 2.66675 2.66392 2.06486 2.65900 2.06397 2.68815 2.69923 2.85118 2.65164 2.06068 2.08883 2.07854 2.08899 1.85780 2.30360 2.12178 1.81057 2.23030 2.02229 2.03059 2.04140 2.01388 1.83310 2.31367 2.13642 1.92962 2.26057 2.09299 1.99369 2.15037 2.13913 2.03603 2.14767 2.09949 2.05643 2.11422 2.11254 2.05410 2.10620 2.12288 2.05974 2.10183 2.12161 2.01750 2.06985 2.19584 2.11711 2.05212 2.11395 2.02860 2.12421 2.13038 2.02844 2.08521 2.16954 1.93541 1.91913 1.93511 1.90156 1.87089 1.90063 0.00026 -3.14145 -3.13996 0.00151 -0.00025 -3.14125 3.14015 -0.00085 0.00007 -3.14089 0.00011 3.14112 0.00031 -3.14064 3.14074 -0.00021 3.14007 -0.00191 -0.00036 3.14085 -3.14122 0.00079 -0.00028 3.14137 3.14145 -0.00057 3.14150 -0.00016 -0.00021 3.14082 3.14149 -0.00066 -3.14100 0.00068 0.00045 -3.14105 3.14084 -0.00063 -0.00007 -3.14154 -3.14099 0.00047 0.00052 -3.14120 -3.14020 0.00099 0.00127 -3.14072 -0.00178 3.14023 3.13995 -0.00123 -0.00034 3.14114 3.14119 -0.00051 -2.11309 -0.00894 2.09386 1.02856 3.13271 -1.04767 -3.14108 0.00059 0.00062 -3.14090 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000633 0.000129 0.005411 0.001200 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.268543e-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 1 2 3 4 4 4 5 5 6 6 6 7 7 8 8 9 9 10 12 12 13 13 14 17 17 18 18 20 20 20 14 15 19 9 11 21 10 11 11 16 24 16 17 16 19 10 12 13 14 22 15 23 15 18 20 19 25 26 27 28 1.8157 1.8169 1.8166 1.4013 1.3919 1.0281 1.4113 1.3466 1.3931 1.3822 1.0234 1.3724 1.3632 1.3761 1.3454 1.441 1.4052 1.4111 1.4096 1.0928 1.4069 1.0923 1.4228 1.4286 1.509 1.4031 1.0905 1.1053 1.0999 1.1054 -DE/DX = -0.0006|-DE/DX = -0.0006|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0006|-DE/DX = -0.0005|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0003|-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 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 9 9 11 10 11 11 16 16 16 4 4 10 5 5 9 4 4 5 9 9 14 10 10 15 1 1 12 2 2 13 6 6 7 7 7 18 17 17 19 3 3 8 17 17 17 26 26 27 4 4 4 5 6 6 6 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 11 21 21 11 16 24 24 17 19 10 12 12 9 13 13 5 6 6 14 22 22 15 23 23 12 15 15 13 14 14 7 8 8 18 20 20 19 25 25 8 18 18 26 27 28 27 28 28 106.4609 131.9217 121.6174 103.7207 127.8356 115.8645 116.2999 116.9026 115.4149 105.0002 132.5703 122.4295 110.5781 129.5208 119.9011 114.24 123.1914 122.5685 116.6525 123.0955 120.252 117.8336 121.1615 121.0049 117.6926 120.6826 121.6248 118.0222 120.4192 121.5586 115.5619 118.5757 125.8624 121.3257 117.5718 121.1025 116.2493 121.7083 122.0424 116.2143 119.5406 124.2451 110.8624 109.9231 110.8475 108.9983 107.1943 108.9439 -DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-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 = 0.0|-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 = 0.0|-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 = 0.0|-DE/DX = -0.0002|-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 = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-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 11 11 21 21 9 9 21 21 11 11 10 10 16 16 24 24 11 11 24 24 17 17 16 16 19 19 16 16 4 4 12 12 4 4 10 10 5 5 9 9 9 9 22 22 10 10 23 23 1 1 12 12 7 7 20 20 7 7 7 18 18 18 17 17 25 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 17 17 17 17 17 17 18 18 18 9 9 9 9 11 11 11 11 10 10 11 11 11 11 11 11 16 16 16 16 16 16 17 17 16 16 19 19 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 18 18 18 18 20 20 20 20 20 20 19 19 19 10 12 10 12 5 6 5 6 9 13 4 6 4 5 4 5 7 8 7 8 6 8 18 20 6 7 3 18 5 13 5 13 14 22 14 22 15 23 15 23 1 15 1 15 2 14 2 14 2 13 2 13 19 25 19 25 26 27 28 26 27 28 3 8 3 0.0174 -179.989 -179.9505 0.0431 -0.004 -179.9755 179.9679 -0.0036 0.0227 -179.955 -0.0115 179.9602 0.0542 -179.915 179.9863 0.0172 179.9189 -0.0347 -0.013 180.0335 -179.9467 0.0029 -0.0016 180.0028 179.9548 0.0065 179.9865 -0.018 -0.0254 179.9547 179.9802 -0.0396 -179.9596 0.0384 0.033 -179.969 179.9698 -0.0234 -0.0061 -179.9994 -179.9754 0.0179 0.0266 -179.9801 -179.9206 0.0565 0.0726 -179.9503 -0.0947 179.9288 179.9122 -0.0643 -0.0085 179.9767 179.9869 -0.0279 -121.1007 -0.5239 119.9753 58.9037 179.4805 -60.0203 -179.9854 0.0192 0.0295 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 320.5208999999998 AuxInfo=1/0/N:20,18,12,13,17,14,15,9,10,19,16,11,1,2,3,7,4,5,8,6/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.2,18.2,19.2/rA:28ClClClNN2NN2N2C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;;;;;s4;s5s9;s4s5s6;s9;s10;s1s12;s2s13s14;s6s7s8;s7;s17;s3s8s18;s17;s4;s12;s13;s6;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.058611 0.000000 8.813759 10.351523 0.000000 5.239735 5.859093 4.729488 0.000000 5.884919 5.227766 6.700963 2.317546 0.000000 7.584468 7.524175 5.027734 2.517775 2.417004 0.000000 9.674244 9.854972 4.481872 4.437058 4.752482 2.345917 0.000000 7.835742 8.660298 2.620861 2.805474 4.286683 2.407362 2.456029 0.000000 3.961432 4.480474 5.942568 1.407188 2.333178 3.624153 5.751838 4.207089 0.000000 4.498400 3.971958 7.010229 2.282707 1.405593 3.553639 5.883533 4.903067 1.445301 0.000000 6.196548 6.162525 5.355005 1.415648 1.363298 1.411805 3.697140 2.925686 2.251149 2.197953 0.000000 2.680498 4.005385 6.448534 2.565332 3.663250 4.980189 7.002381 5.183995 1.403672 2.491262 3.638868 0.000000 4.005926 2.681770 8.334890 3.616812 2.549134 4.891503 7.235753 6.303737 2.472732 1.407310 3.582422 2.895692 0.000000 1.715563 2.698410 7.834267 3.740221 4.169721 5.951812 8.121494 6.477592 2.370278 2.783885 4.547140 1.385822 2.455496 0.000000 2.700606 1.715456 8.663251 4.144535 3.740452 5.915448 8.221002 6.947403 2.766095 2.382750 4.524976 2.456546 1.384792 1.420374 0.000000 8.304888 8.638509 3.895190 3.065300 3.726196 1.391711 1.388531 1.384569 4.410595 4.693068 2.501327 5.627985 6.083624 6.779371 6.969552 0.000000 10.534124 10.985940 3.997017 5.330323 6.001387 3.586888 1.359130 2.801720 6.713869 7.036383 4.839933 7.855960 8.420233 9.069932 9.314739 2.347431 0.000000 10.221172 11.067658 2.699642 5.226444 6.418832 4.124229 2.420144 2.427566 6.631477 7.234838 5.117728 7.592479 8.642142 8.901293 9.358834 2.733574 1.417455 0.000000 8.910946 9.948645 1.717923 4.094143 5.639397 3.612565 2.764161 1.360511 5.471759 6.251042 4.281504 6.321219 7.646533 7.662134 8.233192 2.323292 2.400623 1.392702 0.000000 11.977049 12.283876 5.232016 6.749601 7.173192 4.775960 2.431434 4.287887 8.111329 8.313414 6.122533 9.296582 9.666915 10.478441 10.641298 3.701769 1.486472 2.532515 3.781218 0.000000 5.605048 6.642064 3.777737 1.016202 3.289879 2.873457 4.317595 2.231493 2.177931 3.273757 2.183498 2.966307 4.562285 4.294823 4.933396 2.939677 4.979491 4.626704 3.367555 6.452145 0.000000 2.856806 4.865776 5.957992 2.915514 4.514668 5.432895 7.224504 5.140958 2.181913 3.484571 4.214813 1.088156 3.983838 2.167718 3.450255 5.836388 7.917275 7.460304 6.115635 9.392607 2.941018 0.000000 4.874870 2.869374 9.180239 4.456121 2.866315 5.282194 7.608628 6.991812 3.466305 2.174162 4.122940 3.986960 1.091276 3.455470 2.174501 6.581605 8.867664 9.240488 8.350877 10.017773 5.446563 5.075110 0.000000 8.227539 7.805702 5.935829 3.402342 2.578714 1.036100 2.488228 3.329196 4.320069 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0.61530 0.86849 0.86712 0.87934 -0.00749 0.21597 -0.07375 1.17430 0.81393 0.74389 0.61863 0.82523 0.87698 0.91445 -0.00912 0.22404 -0.06345 1.17440 0.81432 0.77960 0.26967 0.86822 0.81000 0.85482 0.07731 0.19183 0.16140 1.17449 0.81403 0.78019 0.32546 0.90794 0.73898 0.89225 -0.12737 0.18340 0.04754 1.17426 0.81413 0.74784 0.47898 0.91738 0.82924 0.91333 0.07765 0.21827 0.09130 1.17438 0.81405 0.77012 0.50816 0.93792 0.81009 0.82537 0.15700 0.20412 -0.03696 1.17415 0.81430 0.72507 0.72295 0.88404 0.93012 0.94126 0.14887 0.20544 0.24318 0.47315 0.15938 0.51206 0.22026 0.50868 0.21347 0.47109 0.15638 0.51023 0.22509 0.50630 0.25276 0.50431 0.23249 0.50619 0.25249 7.0814 0.0652 -1.5893 7.2578 -128.0075 -137.5600 -135.6239 2.4042 -0.5889 0.2573 5.7230 -3.8295 -1.8934 2.4042 -0.5889 0.2573 471.1253 -58.4272 97.8936 64.7626 1.8930 21.0005 55.8170 -19.8593 32.6356 -3.6132 -12179.9754 -372.8395 -2027.4324 -180.7404 505.0098 -258.7183 -234.3739 643.7035 -206.9570 -2186.5727 -2424.8007 -406.3615 -72.1060 215.5733 -83.3518 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 0 320.5208999999998 AuxInfo=1/0/N:20,18,12,13,17,14,15,9,10,19,16,11,1,2,3,7,4,5,8,6/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.2,18.2,19.2/rA:28ClClClNN2NN2N2C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;;;;;s4;s5s9;s4s5s6;s9;s10;s1s12;s2s13s14;s6s7s8;s7;s17;s3s8s18;s17;s4;s12;s13;s6;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.269317 0.000000 8.653376 10.350057 0.000000 5.334194 5.968400 4.686509 0.000000 6.018091 5.324175 6.700365 2.299988 0.000000 7.643124 7.598752 5.065398 2.449789 2.402879 0.000000 9.693458 9.913808 4.575717 4.359266 4.721439 2.330403 0.000000 7.802062 8.691720 2.696164 2.724851 4.242206 2.371445 2.447422 0.000000 4.064049 4.603250 5.841091 1.401331 2.344763 3.579080 5.686102 4.114478 0.000000 4.626352 4.081079 6.941394 2.255118 1.411296 3.519730 5.833024 4.822797 1.441016 0.000000 6.288438 6.246293 5.378258 1.391949 1.346595 1.393127 3.670178 2.896979 2.237563 2.169472 0.000000 2.768119 4.141814 6.289014 2.569588 3.677821 4.932384 6.927644 5.078366 1.405248 2.494612 3.627479 0.000000 4.140173 2.771722 8.251432 3.595268 2.552951 4.866563 7.194624 6.225003 2.468820 1.411102 3.557239 2.898274 0.000000 1.815714 2.818428 7.697956 3.763741 4.204751 5.935942 8.081543 6.401589 2.395547 2.810642 4.556178 1.409559 2.469651 0.000000 2.820971 1.816919 8.559408 4.155764 3.773534 5.908995 8.194919 6.880418 2.786347 2.413387 4.528841 2.472769 1.406897 1.422838 0.000000 8.334537 8.708319 3.968799 3.003857 3.708548 1.382189 1.372365 1.376124 4.357503 4.651598 2.492694 5.566779 6.048578 6.750460 6.950705 0.000000 10.522817 11.039352 4.096028 5.250853 5.971317 3.570607 1.363169 2.797156 6.638062 6.980365 4.815389 7.764607 8.372409 9.014399 9.277263 2.331215 0.000000 10.167773 11.107475 2.789608 5.148942 6.389519 4.108762 2.433923 2.429702 6.542988 7.168901 5.098245 7.480067 8.579762 8.822580 9.300639 2.726853 1.428580 0.000000 8.825406 9.955231 1.816565 3.997045 5.581471 3.568854 2.759452 1.345426 5.354317 6.152040 4.238472 6.181060 7.547367 7.552183 8.138772 2.300670 2.404692 1.403093 0.000000 11.998455 12.367656 5.347742 6.694550 7.169120 4.787084 2.457585 4.305912 8.064243 8.287977 6.121564 9.233910 9.652203 10.453826 10.637286 3.709137 1.509044 2.558377 3.808737 0.000000 5.772426 6.820888 3.674510 1.028053 3.254696 2.709157 4.115516 2.031107 2.223882 3.272501 2.120094 3.050800 4.580180 4.395889 5.005304 2.754673 4.773467 4.431469 3.164680 6.269182 0.000000 2.881429 4.993802 5.782423 2.952267 4.545856 5.402055 7.162357 5.053011 2.201386 3.499119 4.229075 1.092832 3.990869 2.175608 3.459761 5.791069 7.833727 7.351546 5.984294 9.334946 3.070663 0.000000 5.001695 2.901059 9.127119 4.440613 2.878548 5.281398 7.594771 6.935052 3.468563 2.186241 4.109579 3.990588 1.092347 3.461789 2.180790 6.569977 8.849198 9.207272 8.277053 10.034265 5.458535 5.083108 0.000000 8.313388 7.897362 5.963900 3.334415 2.573359 1.023368 2.448846 3.277012 4.287420 3.907567 2.057176 5.683373 5.125798 6.547284 6.317041 2.052112 3.806919 4.640174 4.351310 4.772910 3.712006 6.261488 5.335149 0.000000 10.999709 12.102492 2.951155 6.134104 7.469954 5.199306 3.424043 3.413016 7.513050 8.210813 6.168196 8.367688 9.619587 9.737515 10.289160 3.817372 2.206311 1.090544 2.186681 2.805056 5.345481 8.143606 10.273395 5.712918 0.000000 12.527466 12.990856 5.542672 7.277834 7.844994 5.475154 3.199316 4.819207 8.652044 8.930123 6.775316 9.779790 10.298316 11.022671 11.251647 4.360843 2.164951 2.868975 4.173729 1.105334 6.796960 9.828574 10.702039 5.497030 2.850617 0.000000 12.211902 12.287972 6.220473 6.878158 6.990768 4.710289 2.520865 4.778923 8.189817 8.220864 6.098162 9.447346 9.530402 10.582638 10.618707 3.890318 2.149025 3.459677 4.553359 1.099942 6.609110 9.670558 9.796405 4.461483 3.863294 1.795334 0.000000 12.525500 12.986075 5.550355 7.274169 7.837290 5.467624 3.192616 4.818705 8.648145 8.924054 6.768933 9.777287 10.292083 11.019499 11.246912 4.355894 2.164830 2.876166 4.177983 1.105422 6.795221 9.827570 10.694594 5.487175 2.864023 1.779359 1.794797 0.000000 0.5992688 0.0984773 0.0846239 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 219 219 219 219 219 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 11026 NPrTT= 55056 LenC2= 8682 LenP2D= 27195. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 4.06D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 218 218 218 218 218 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -2114.48705004042 -2114.46115897892 0.025891061505 -2114.72870969272 -0.267550713805 -2114.69681871583 0.031890976896 -2114.81251249050 -0.115693774677 -2114.81940609886 -0.006893608359 -2114.82006689202 -0.000660793161 -2114.82018079255 -0.000113900523 -2114.82018666214 -0.000005869595 -2114.82026754668 -0.000080884533 -2114.82026696726 0.000000579417 -2114.82026791156 -0.000000944298 -2114.82026807296 -0.000000161401 -2114.82026810947 -0.000000036513 -2114.82026811163 -0.000000002159 -2114.82026811188 -0.000000000246 -2114.82026811192 -0.000000000045 -2114.82026811185 0.000000000074 -2114.82026811 18 2.108138599448e+03 -8.472146270920e+03 2.507893743231e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=425390586. IVT= 194286 IEndB= 194286 NGot= 939524096 MDV= 521132151 LenX= 521132151 LenY= 521074110 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.78602921e+00 2.56620901e-02 -6.25280876e-01 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 17 17 17 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 -0.034989084 -0.013311911 -0.032829281 -0.045487495 0.003129183 0.021313106 -0.007484640 -0.013369413 -0.039983668 -0.006584316 0.005860415 0.020053464 0.013794219 -0.000832678 -0.006104609 -0.008289484 -0.003663405 -0.009403386 -0.014043103 -0.000343978 0.002465564 -0.001896350 0.002849093 0.009331064 0.002441270 0.001630436 0.004560573 0.011982825 -0.002173518 -0.009895193 -0.006447308 0.000590542 0.003513161 0.019825899 0.000845069 -0.002436308 0.015178817 0.003908985 0.008401799 0.015566123 0.008097923 0.021453868 0.023362722 -0.002916342 -0.015128383 0.012589149 0.000646933 -0.001072039 -0.010150443 0.000351449 0.003584305 0.007644833 0.000358964 -0.000811048 -0.007120392 0.011412484 0.037634680 0.013434237 0.004377219 0.010159625 0.009993124 0.000594238 -0.000762937 -0.001759094 -0.001258790 -0.003469557 -0.001339483 0.000007574 0.000420876 -0.001439658 -0.003525551 -0.010668406 0.002283249 -0.000510791 -0.002235094 0.001516897 0.000841812 -0.003192024 -0.004365888 -0.001273784 -0.002801572 0.001783374 -0.002322159 -0.002098580 0.045487495 0.012522504 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -2114.83832236508 -2114.83839756545 -0.000075200375 -2114.83836723583 0.000030329619 -2114.83840588331 -0.000038647479 -2114.83846610470 -0.000060221389 -2114.83846566094 0.000000443762 -2114.83846643025 -0.000000769308 -2114.83846660826 -0.000000178014 -2114.83846666258 -0.000000054325 -2114.83846666312 -0.000000000531 -2114.83846666330 -0.000000000183 -2114.83846666333 -0.000000000030 -2114.83846666 12 2.107660096321e+03 -8.446304900562e+03 2.495144050347e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=425390586. IVT= 194286 IEndB= 194286 NGot= 939524096 MDV= 521132151 LenX= 521132151 LenY= 521074110 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 0.74384 1.22401 0.97477 1.00999 1.09169 0.92273 1.79151 1.80120 1.79466 0.22805 0.22787 0.22795 0.78171 0.89903 0.82065 0.73823 0.94685 0.79610 0.74384 1.22401 0.97476 1.01000 1.09150 0.92281 1.78394 1.80273 1.80070 0.22875 0.22774 0.22742 0.68426 0.91855 0.89821 0.60401 0.97484 0.90474 0.74385 1.22399 0.97507 1.00952 1.09650 0.91464 1.80287 1.79989 1.78438 0.22709 0.22782 0.22865 0.92732 0.88356 0.68996 0.94686 0.92158 0.60455 1.15913 0.83109 0.82959 0.74100 0.98618 1.13007 1.01256 0.14273 0.42258 0.20694 1.15977 0.83031 0.88302 0.77090 0.88759 0.94095 1.08959 -0.06711 0.30961 0.27748 1.15905 0.83124 0.82523 0.70679 0.96528 1.16260 1.02451 0.05712 0.41622 0.19010 1.15973 0.83032 0.88669 0.73997 0.91180 0.90697 1.11920 -0.09119 0.29984 0.30983 1.15960 0.83047 0.87397 0.72524 1.11975 0.92846 0.92745 0.26242 0.29104 -0.03796 1.17430 0.81398 0.76031 0.28599 0.82476 0.85219 0.92875 -0.09769 0.17639 -0.07327 1.17433 0.81396 0.75977 0.40387 0.89936 0.83072 0.87186 -0.08804 0.21167 0.09038 1.17430 0.81429 0.77644 0.21079 0.85766 0.85725 0.85288 -0.04243 0.18879 0.21176 1.17429 0.81412 0.74364 0.53819 0.88521 0.82327 0.93438 0.01634 0.22837 0.19806 1.17433 0.81406 0.74931 0.55062 0.89626 0.79830 0.93490 0.02540 0.21145 0.17353 1.17444 0.81398 0.73980 0.66745 0.84020 0.85236 0.85268 -0.00494 0.21528 -0.09559 1.17444 0.81397 0.73880 0.67177 0.78476 0.86474 0.89814 0.00307 0.21978 -0.09357 1.17436 0.81431 0.78046 0.25009 0.87680 0.81672 0.85770 0.07198 0.18696 0.15745 1.17452 0.81403 0.77941 0.34629 0.90527 0.73298 0.88387 -0.11485 0.18628 0.04964 1.17429 0.81415 0.74897 0.48957 0.91265 0.82494 0.90917 0.06301 0.21813 0.08736 1.17448 0.81405 0.76456 0.55167 0.92945 0.79458 0.79783 0.14668 0.19899 -0.02791 1.17417 0.81431 0.72544 0.72704 0.87293 0.92873 0.94180 0.14572 0.20438 0.23621 0.46317 0.14868 0.50875 0.22129 0.50761 0.21371 0.47812 0.15017 0.50737 0.22483 0.50467 0.25446 0.50607 0.23238 0.50457 0.25413 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 Cl Cl Cl 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 -0.020840 -0.022818 -0.008114 -0.461874 -0.082113 -0.338131 -0.073163 -0.080435 0.354304 0.032118 0.098257 -0.355882 -0.328167 -0.055646 -0.075900 0.013171 0.242557 -0.242230 -0.144383 -0.770744 0.388153 0.269962 0.278683 0.371710 0.267795 0.240873 0.261550 0.241306 0.00000 3.23473175e+00 1.14347997e-01 -4.60928969e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 8.2219 0.2906 -1.1716 8.3100 -131.2635 -137.9837 -137.7111 2.5289 -0.4833 -0.1782 4.3893 -2.3309 -2.0583 2.5289 -0.4833 -0.1782 515.5460 -56.1768 106.0633 68.7370 5.0279 24.2529 57.3157 -18.8689 34.3645 -4.2858 -12255.8569 -383.1932 -2124.9544 -191.1485 448.5279 -264.7441 -250.2118 616.9980 -224.0874 -2186.4238 -2441.2935 -422.9940 -79.9750 203.5729 -82.9859 0 -2114.8384667 9.304E-9 2.728E-4 3.2633073,-1.7329906,-1.5303166,1.8801712,-0.3593235,-0.132479 C01 [X(C12H8Cl3N5)] 3.2347318 0.114348 -0.460929 @ 0.000446790 0.000169794 0.000420551 0.000584746 -0.000024346 -0.000223991 0.000048492 -0.000031739 -0.000111713 -0.000562457 -0.000134739 -0.000172612 0.000058425 -0.000070194 -0.000278621 0.000519785 0.000047881 0.000090192 -0.000239515 -0.000139035 -0.000328090 0.000193532 -0.000314490 -0.000936724 0.000600729 0.000140408 0.000263440 0.000061575 -0.000012789 -0.000021972 -0.000264813 0.000045567 0.000187717 -0.000155328 -0.000069203 -0.000191995 -0.000031003 0.000059007 0.000191321 -0.000588223 -0.000081002 -0.000097814 -0.000675636 -0.000093899 -0.000142695 -0.000006689 0.000361972 0.000949499 0.000232222 0.000009858 -0.000013830 0.000152838 -0.000006512 -0.000062039 -0.000500034 0.000157374 0.000630547 -0.000283097 -0.000070751 -0.000145836 0.000174930 0.000036744 -0.000023947 0.000078974 0.000032949 0.000073828 0.000078846 -0.000009390 -0.000042181 -0.000087354 -0.000054206 -0.000127251 -0.000009077 0.000011081 0.000028213 0.000042481 0.000045623 0.000047288 0.000084140 -0.000001457 -0.000018584 0.000044718 -0.000004504 0.000057299 320.5208999999998 AuxInfo=1/0/N:20,18,12,13,17,14,15,9,10,19,16,11,1,2,3,7,4,5,8,6/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.2,18.2,19.2/rA:28ClClClNN2NN2N2C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;;;;;s4;s5s9;s4s5s6;s9;s10;s1s12;s2s13s14;s6s7s8;s7;s17;s3s8s18;s17;s4;s12;s13;s6;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000285281 EM64L-G09RevD.01 29-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C12H8Cl3N5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 320.5208999999998 0 1 AuxInfo=1/0/N:20,18,12,13,17,14,15,9,10,19,16,11,1,2,3,7,4,5,8,6/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.2,18.2,19.2/rA:28ClClClNN2NN2N2C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;;;;;s4;s5s9;s4s5s6;s9;s10;s1s12;s2s13s14;s6s7s8;s7;s17;s3s8s18;s17;s4;s12;s13;s6;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21381.inp" -scrdir="/scratch/" chk=000285281-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 000285281 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 35 35 35 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 34.9688527 34.9688527 34.9688527 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 3 3 3 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 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| 0.000928 0.000268 0.024135 0.005177 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -7.113877e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1728.6622706730 240 548 240 83 83 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 28 28 28 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 0 320.5208999999998 AuxInfo=1/0/N:20,18,12,13,17,14,15,9,10,19,16,11,1,2,3,7,4,5,8,6/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.2,18.2,19.2/rA:28ClClClNN2NN2N2C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;;;;;s4;s5s9;s4s5s6;s9;s10;s1s12;s2s13s14;s6s7s8;s7;s17;s3s8s18;s17;s4;s12;s13;s6;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.269317 0.000000 8.653377 10.350057 0.000000 5.334194 5.968400 4.686509 0.000000 6.018091 5.324175 6.700365 2.299988 0.000000 7.643124 7.598752 5.065397 2.449789 2.402879 0.000000 9.693458 9.913808 4.575717 4.359266 4.721439 2.330403 0.000000 7.802063 8.691720 2.696164 2.724851 4.242206 2.371444 2.447422 0.000000 4.064049 4.603250 5.841091 1.401332 2.344763 3.579081 5.686103 4.114479 0.000000 4.626352 4.081079 6.941394 2.255119 1.411297 3.519730 5.833025 4.822797 1.441016 0.000000 6.288438 6.246292 5.378258 1.391949 1.346595 1.393127 3.670179 2.896979 2.237563 2.169472 0.000000 2.768118 4.141814 6.289014 2.569589 3.677822 4.932384 6.927645 5.078366 1.405249 2.494612 3.627479 0.000000 4.140174 2.771722 8.251432 3.595268 2.552951 4.866562 7.194624 6.225003 2.468820 1.411101 3.557238 2.898274 0.000000 1.815715 2.818428 7.697956 3.763741 4.204752 5.935942 8.081543 6.401590 2.395547 2.810642 4.556177 1.409558 2.469651 0.000000 2.820972 1.816919 8.559408 4.155764 3.773534 5.908995 8.194919 6.880418 2.786346 2.413387 4.528840 2.472769 1.406897 1.422838 0.000000 8.334538 8.708319 3.968799 3.003857 3.708548 1.382189 1.372365 1.376124 4.357503 4.651599 2.492694 5.566780 6.048578 6.750460 6.950705 0.000000 10.522817 11.039352 4.096028 5.250852 5.971317 3.570607 1.363169 2.797155 6.638062 6.980365 4.815389 7.764608 8.372409 9.014399 9.277262 2.331214 0.000000 10.167774 11.107475 2.789608 5.148943 6.389519 4.108762 2.433923 2.429703 6.542989 7.168902 5.098246 7.480068 8.579762 8.822580 9.300640 2.726853 1.428580 0.000000 8.825406 9.955231 1.816566 3.997044 5.581471 3.568854 2.759451 1.345426 5.354318 6.152040 4.238472 6.181061 7.547367 7.552184 8.138772 2.300669 2.404692 1.403093 0.000000 11.998455 12.367655 5.347742 6.694549 7.169119 4.787083 2.457584 4.305912 8.064243 8.287977 6.121564 9.233910 9.652202 10.453825 10.637286 3.709136 1.509044 2.558377 3.808736 0.000000 5.772427 6.820888 3.674510 1.028053 3.254696 2.709157 4.115516 2.031107 2.223883 3.272502 2.120094 3.050801 4.580181 4.395890 5.005304 2.754673 4.773467 4.431469 3.164680 6.269181 0.000000 2.881430 4.993803 5.782422 2.952267 4.545856 5.402055 7.162357 5.053011 2.201387 3.499119 4.229075 1.092832 3.990869 2.175608 3.459762 5.791069 7.833727 7.351546 5.984294 9.334946 3.070663 0.000000 5.001695 2.901059 9.127119 4.440613 2.878548 5.281398 7.594771 6.935052 3.468563 2.186240 4.109579 3.990588 1.092347 3.461789 2.180790 6.569977 8.849198 9.207272 8.277053 10.034264 5.458536 5.083108 0.000000 8.313388 7.897361 5.963900 3.334415 2.573359 1.023368 2.448847 3.277012 4.287420 3.907567 2.057176 5.683373 5.125797 6.547284 6.317041 2.052112 3.806919 4.640175 4.351310 4.772910 3.712006 6.261488 5.335148 0.000000 10.999710 12.102491 2.951155 6.134104 7.469954 5.199305 3.424043 3.413016 7.513050 8.210814 6.168197 8.367688 9.619587 9.737515 10.289160 3.817371 2.206310 1.090543 2.186680 2.805056 5.345480 8.143606 10.273394 5.712918 0.000000 12.527466 12.990856 5.542672 7.277834 7.844994 5.475154 3.199316 4.819207 8.652044 8.930124 6.775316 9.779791 10.298316 11.022671 11.251647 4.360843 2.164951 2.868975 4.173729 1.105334 6.796960 9.828574 10.702040 5.497031 2.850617 0.000000 12.211903 12.287972 6.220473 6.878158 6.990768 4.710289 2.520865 4.778923 8.189818 8.220865 6.098163 9.447347 9.530403 10.582638 10.618707 3.890318 2.149026 3.459677 4.553359 1.099942 6.609110 9.670558 9.796405 4.461484 3.863293 1.795334 0.000000 12.525500 12.986075 5.550355 7.274169 7.837290 5.467623 3.192615 4.818705 8.648146 8.924055 6.768933 9.777288 10.292083 11.019499 11.246912 4.355893 2.164830 2.876166 4.177983 1.105423 6.795220 9.827570 10.694594 5.487175 2.864023 1.779359 1.794797 0.000000 C12H8Cl3N5 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 0 320.5208999999998 AuxInfo=1/0/N:20,18,12,13,17,14,15,9,10,19,16,11,1,2,3,7,4,5,8,6/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.2,18.2,19.2/rA:28ClClClNN2NN2N2C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;;;;;s4;s5s9;s4s5s6;s9;s10;s1s12;s2s13s14;s6s7s8;s7;s17;s3s8s18;s17;s4;s12;s13;s6;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5992688 0.0984773 0.0846239 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= 11026 NPrTT= 55056 LenC2= 8682 LenP2D= 27195. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 4.06D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 218 218 218 218 218 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -2114.53153447624 -2114.49651478418 0.035019692059 -2114.75101913246 -0.254504348279 -2114.70817757903 0.042841553425 -2114.83038326720 -0.122205688164 -2114.83756684864 -0.007183581438 -2114.83829547195 -0.000728623316 -2114.83838975569 -0.000094283736 -2114.83839735340 -0.000007597708 -2114.83841336646 -0.000016013060 -2114.83841234871 0.000001017747 -2114.83841397841 -0.000001629703 -2114.83841410866 -0.000000130252 -2114.83841415245 -0.000000043784 -2114.83841415457 -0.000000002124 -2114.83841415488 -0.000000000312 -2114.83841415485 0.000000000030 -2114.83841415495 -0.000000000093 -2114.83841415 18 2.107659887638e+03 -8.446304338249e+03 2.495143765783e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=425390974. IVT= 194674 IEndB= 194674 NGot= 939524096 MDV= 521131763 LenX= 521131763 LenY= 521073722 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= 28920 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 939523572 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=425205035. 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.50D-14 1.15D-09 XBig12= 9.92D+02 2.35D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.50D-14 1.15D-09 XBig12= 1.50D+02 2.50D+00. 84 vectors produced by pass 2 Test12= 1.50D-14 1.15D-09 XBig12= 1.09D+00 1.80D-01. 84 vectors produced by pass 3 Test12= 1.50D-14 1.15D-09 XBig12= 2.68D-03 8.56D-03. 80 vectors produced by pass 4 Test12= 1.50D-14 1.15D-09 XBig12= 9.06D-07 9.93D-05. 24 vectors produced by pass 5 Test12= 1.50D-14 1.15D-09 XBig12= 1.04D-10 9.66D-07. 2 vectors produced by pass 6 Test12= 1.50D-14 1.15D-09 XBig12= 1.58D-14 1.12D-08. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 442 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 226.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 397.394 6.007 207.255 -0.016 -0.011 75.458 662.037 3.699 450.893 -0.050 -0.057 113.698 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1924.200S 2018-03-29T03:41:56.000+02:00 -100.73431 -100.70697 -100.70357 -14.07965 -14.06302 -14.05121 -14.03830 -14.00516 -10.05093 -10.03712 -10.02506 -10.00004 -9.97800 -9.97517 -9.96506 -9.95217 -9.94914 -9.93459 -9.92599 -9.92290 -9.21332 -9.18589 -9.18248 -7.03916 -7.02563 -7.02465 -7.01203 -7.00864 -6.99779 -6.99730 -6.99436 -6.99390 -0.98344 -0.95755 -0.89632 -0.87087 -0.82845 -0.82637 -0.80419 -0.77501 -0.76263 -0.74716 -0.69147 -0.68757 -0.67898 -0.63961 -0.61244 -0.58383 -0.56943 -0.56257 -0.52953 -0.52435 -0.50198 -0.47737 -0.46821 -0.45232 -0.45045 -0.43130 -0.42296 -0.41796 -0.41278 -0.40767 -0.39978 -0.39303 -0.37077 -0.37023 -0.36154 -0.35189 -0.34953 -0.31799 -0.30609 -0.30242 -0.29840 -0.29322 -0.28025 -0.27957 -0.27716 -0.25932 -0.24865 -0.24786 -0.24251 -0.21441 -0.20056 -0.10413 -0.09303 -0.05477 -0.04385 -0.04263 -0.03288 0.00460 0.01432 0.04179 0.05102 0.07670 0.08074 0.09127 0.09566 0.10697 0.11632 0.12075 0.13272 0.13586 0.14188 0.16051 0.16442 0.16623 0.17220 0.18989 0.19577 0.21025 0.21234 0.21895 0.23303 0.24085 0.24714 0.25054 0.25511 0.25695 0.26890 0.28254 0.29272 0.29704 0.31652 0.32037 0.32163 0.32383 0.32792 0.33714 0.34491 0.34812 0.35343 0.36131 0.36419 0.36525 0.37259 0.38036 0.39011 0.39052 0.40135 0.40596 0.40966 0.41738 0.42401 0.43904 0.44886 0.45595 0.47580 0.47914 0.49882 0.50886 0.51890 0.52270 0.53535 0.56228 0.57854 0.59029 0.59945 0.60778 0.62052 0.62398 0.62793 0.62958 0.65061 0.65819 0.66338 0.67491 0.67506 0.69276 0.70900 0.72007 0.72060 0.72464 0.73265 0.76631 0.77816 0.78759 0.80747 0.85022 0.86131 0.86482 0.87703 0.89593 0.91405 0.92567 0.93281 0.94979 0.96296 0.98630 0.99826 1.02673 1.03628 1.04983 1.07876 1.09133 1.12766 1.12936 1.16008 1.17678 1.22398 1.22967 1.25076 1.27481 1.34234 1.37445 1.39344 1.43138 1.45339 1.47928 5.84568 5.85645 5.85825 5.86785 5.87928 5.89328 5.89845 5.92231 5.96189 8.74961 8.81732 8.90523 22.26417 22.35259 22.41145 22.44823 22.46094 22.51018 22.56860 22.59742 22.63013 22.65183 22.67293 22.76191 31.42670 31.47875 31.48731 31.50564 31.55252 217.64660 217.72473 217.81772 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 Cl Cl Cl 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 -0.020859 -0.022828 -0.008316 -0.461883 -0.082090 -0.338145 -0.073088 -0.080485 0.354291 0.032162 0.098327 -0.355860 -0.328145 -0.055625 -0.075931 0.012998 0.242549 -0.242284 -0.144083 -0.770772 0.388124 0.269965 0.278679 0.371714 0.267830 0.240879 0.261555 0.241320 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 Cl Cl Cl N N N N N C C C C C C C C C C C C -0.020859 -0.022828 -0.008316 -0.073758 -0.082090 0.033569 -0.073088 -0.080485 0.354291 0.032162 0.098327 -0.085895 -0.049466 -0.055625 -0.075931 0.012998 0.242549 0.025546 -0.144083 -0.027018 0.00000 -3.26849513e+00 7.42422756e-02 -9.63452842e-05 3.97393868e+02 6.00744989e+00 2.07254658e+02 -1.62273306e-02 -1.07552645e-02 7.54582495e+01 -27.7762 -3.0671 -0.0035 -0.0019 0.0009 2.8219 6.0142 32.3774 36.2473 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 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 -27.7349 32.3746 36.2124 50.4916 98.5208 116.1903 144.4245 145.5440 180.7442 194.1363 212.1207 221.5222 240.3123 273.1116 296.6512 312.2035 360.4515 385.9686 391.9178 406.0722 429.3618 447.0769 517.0962 541.3428 563.3667 618.8396 628.9877 629.2700 675.1376 688.8058 710.2375 716.6811 740.0774 744.2270 769.8253 816.9910 841.7634 845.9952 854.3974 864.6685 873.9332 914.4909 918.8162 966.6571 992.2889 1030.3771 1047.3973 1081.1689 1131.2350 1169.7225 1221.6544 1226.1820 1243.5976 1280.9525 1288.0623 1322.9803 1370.9666 1394.3276 1404.4521 1408.0943 1432.2266 1449.3506 1453.8836 1464.5186 1485.4829 1507.1472 1557.3334 1567.7727 1599.0801 1639.8741 2993.7025 3073.8652 3128.3463 3173.1348 3184.3553 3200.1236 3435.2244 3547.5276 1.0214 6.5428 13.8506 12.8843 8.1202 8.1264 14.2469 4.7022 18.5432 8.1964 5.6766 6.1739 6.9307 7.1086 9.2247 6.5855 10.2518 9.7937 8.1167 10.8422 3.0530 4.9408 5.8238 5.4437 4.5201 3.9173 7.5616 7.5405 2.7751 6.9778 2.0149 8.7087 5.8641 3.7020 3.9038 1.1898 4.0871 1.3440 1.5063 8.4519 1.4651 7.6864 7.6131 4.3217 2.1793 2.6545 1.5955 1.8828 1.8868 2.4911 1.8730 1.5482 4.4557 5.4257 4.1132 4.4925 3.9917 1.2401 4.0979 4.8243 3.4251 5.0213 1.4839 1.0453 2.4959 6.4939 7.1528 6.8515 7.4308 7.0178 1.0383 1.0970 1.0990 1.0936 1.0935 1.0948 1.0839 1.0766 0.0005 0.0040 0.0107 0.0194 0.0464 0.0646 0.1751 0.0587 0.3569 0.1820 0.1505 0.1785 0.2358 0.3124 0.4783 0.3782 0.7848 0.8596 0.7345 1.0534 0.3316 0.5818 0.9175 0.9399 0.8452 0.8839 1.7626 1.7592 0.7453 1.9506 0.5988 2.6355 1.8924 1.2081 1.3631 0.4679 1.7063 0.5668 0.6478 3.7231 0.6593 3.7873 3.7868 2.3793 1.2643 1.6604 1.0313 1.2967 1.4226 2.0082 1.6470 1.3715 4.0600 5.2453 4.0207 4.6328 4.4204 1.4205 4.7624 5.6357 4.1395 6.2146 1.8481 1.3210 3.2450 8.6910 10.2210 9.9220 11.1951 11.1191 5.4824 6.1071 6.3367 6.4877 6.5327 6.6059 7.5364 7.9827 0.6168 0.4178 0.4907 0.8354 0.2631 1.4558 0.0815 0.0758 0.3442 2.6081 1.0330 0.0002 0.7766 3.8181 4.0830 2.5451 9.0236 14.0126 6.4447 2.8562 8.3915 25.2358 7.4966 23.7192 0.1189 0.7006 0.3521 27.7332 29.0122 18.4202 81.2990 2.5379 13.2220 3.7887 3.6419 73.3969 2.3674 26.1575 37.1382 62.2966 48.4450 3.6820 40.2300 14.8456 9.8818 22.1578 8.3504 57.4354 30.4309 35.4633 4.1894 24.7327 1.1113 69.4663 130.3547 32.8637 108.8585 40.6770 128.2833 30.6390 37.6309 41.6833 95.2478 19.3944 7.6440 397.2461 758.7686 464.0038 456.2592 240.1236 8.4884 10.4204 6.8440 0.0809 0.0895 1.2052 301.1275 100.1763 17 17 17 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 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