Gaussian 09 GINC-KIMIK2021 CBGUSER 000165503 EM64L-G09RevD.01 11-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 219.56749999999988 0 1 AuxInfo=1/0/N:14,13,10,9,15,12,11,1,4,7,6,5,8,3,2/CRV:5.3,6.3,7.3,10.2,11.2,12.2,13.2,15.1/rA:26ClO1NNN2N2N2N2CCC3C3CCC3HHHHHHHHHHH/rB:;;;;;;s2s3;s3;s4;s3s5s6;s4s5s7;s9;s10;s1s6s7;s9;s9;s10;s10;s4;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2997.inp" -scrdir="/scratch/" chk=000165503.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000165503 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 16 14 14 14 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 2 2 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 3 3 3 4 4 4 5 5 6 6 7 7 9 9 9 10 10 10 13 13 13 14 14 14 15 8 8 9 11 10 12 20 11 12 11 15 12 15 13 16 17 14 18 19 21 22 23 24 25 26 1.708 1.2353 1.3729 1.482 1.4117 1.4423 1.3866 1.0138 1.3428 1.3543 1.3428 1.3427 1.3543 1.3429 1.5165 1.0976 1.0969 1.5167 1.096 1.096 1.0947 1.0951 1.0946 1.0952 1.0954 1.0943 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 9 10 10 12 11 11 12 2 3 3 3 13 13 16 4 4 4 14 14 18 3 3 5 4 4 5 9 9 9 21 21 22 10 10 10 24 24 25 1 1 6 3 3 3 4 4 4 5 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 9 11 11 12 20 20 12 15 15 3 13 16 17 16 17 17 14 18 19 18 19 19 5 6 6 5 7 7 21 22 23 22 23 23 24 25 26 25 26 26 6 7 7 122.8309 120.9979 116.1712 123.7575 119.5658 116.6766 114.3299 113.3732 114.3223 115.4956 110.1488 110.1362 112.4769 108.7783 110.802 104.3022 110.1412 110.1505 110.1931 109.201 109.0859 108.027 116.7368 116.639 126.6242 117.6834 117.5972 124.7194 111.588 111.2738 110.2267 107.7156 107.9251 107.9651 111.0485 111.051 110.4411 107.7776 108.2114 108.1957 116.6744 116.6944 126.631 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 11 8 8 8 11 11 11 8 8 9 9 12 12 12 20 20 20 10 10 20 20 12 12 11 11 15 15 11 11 15 15 12 12 3 3 3 16 16 16 17 17 17 4 4 4 18 18 18 19 19 19 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 8 9 9 9 9 9 9 11 11 11 11 10 10 10 10 10 10 12 12 12 12 11 11 12 12 11 11 15 15 12 12 15 15 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 2 2 13 16 17 13 16 17 5 6 5 6 14 18 19 14 18 19 5 7 5 7 3 6 4 7 3 5 1 7 4 5 1 6 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 0.0634 -179.9937 -90.9592 29.0242 144.9021 89.0953 -150.9213 -35.0434 -179.9377 0.0669 0.0089 -179.9865 179.1021 -60.3853 58.7052 -1.0227 119.4899 -121.4195 -0.0068 179.9945 -179.8854 0.116 -179.9994 -0.0045 -179.9948 0.0038 -179.9955 0.0096 -179.8831 -0.0153 179.9901 -0.0084 179.8826 0.0149 -61.6194 58.7279 178.4773 177.5792 -62.0735 57.6759 63.4818 -176.1708 -56.4215 -59.9228 59.9888 -179.976 178.9949 -61.0934 58.9417 61.1387 -178.9496 -58.9145 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 131 156 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= 6786 NPrTT= 34277 LenC2= 6081 LenP2D= 20078. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 2.71D-03 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 131 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00545 0.00546 0.00614 0.01069 0.01105 0.01414 0.01526 0.01848 0.01870 0.02092 0.02127 0.02320 0.02427 0.02448 0.02483 0.04363 0.04539 0.05155 0.05554 0.05571 0.05637 0.05763 0.05852 0.09192 0.09666 0.12674 0.12728 0.14478 0.15960 0.16000 0.16000 0.16015 0.16046 0.16082 0.16305 0.21820 0.21905 0.22151 0.23738 0.24998 0.25000 0.25000 0.25347 0.25485 0.27005 0.30392 0.31067 0.32117 0.33914 0.34011 0.34125 0.34154 0.34208 0.34224 0.34254 0.34285 0.34326 0.35289 0.35898 0.38830 0.39491 0.45397 0.46033 0.46803 0.48557 0.51179 0.52222 0.55354 0.56833 0.57236 0.60073 0.79507 RFO step: Lambda=-6.92950649D-06. 1 2 3 0.00285433 0.00000460 0.00000000 0.00000337 0.00000060 0.00000060 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 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 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 3.42437 2.40457 2.71459 2.80621 2.66599 2.78806 2.56916 1.93195 2.57673 2.60154 2.59353 2.55217 2.62562 2.53832 2.91550 2.08564 2.07890 2.90341 2.09070 2.09037 2.08467 2.08442 2.08737 2.08837 2.08846 2.08443 2.12027 2.03336 2.12926 2.16815 2.09292 2.02211 2.00238 1.97609 1.97996 1.96445 1.95658 1.85156 1.87174 1.92655 1.93412 1.92086 1.92364 1.90540 1.90478 1.93344 1.93375 1.86154 2.02140 2.06755 2.19424 2.07532 2.03577 2.17210 1.93260 1.93971 1.90999 1.90315 1.89051 1.88665 1.94392 1.94358 1.91880 1.89491 1.88031 1.88006 2.01962 2.02198 2.24159 0.00139 -3.11415 -1.58622 0.51787 2.57030 1.52789 -2.65121 -0.59878 3.12776 -0.01329 0.01236 -3.12869 3.13610 -1.01973 1.00877 -0.00827 2.11909 -2.13560 0.00084 3.14073 -3.13807 0.00181 3.13767 -0.00451 -3.13974 0.00371 -3.14013 0.00206 -3.14115 0.00169 -3.14042 -0.00064 3.14051 -0.00232 -1.07604 1.04201 3.12440 -3.13607 -1.01802 1.06437 1.01455 3.13260 -1.06820 -1.06066 1.05736 3.13968 3.11186 -1.05331 1.02901 1.04943 -3.11575 -1.03342 -0.00034 -0.00155 0.00084 -0.00027 -0.00017 -0.00011 -0.00004 0.00006 0.00011 -0.00017 -0.00012 0.00006 -0.00027 0.00028 -0.00009 0.00018 0.00006 0.00018 0.00008 0.00010 0.00013 0.00013 0.00008 0.00014 0.00013 0.00007 -0.00004 -0.00019 0.00023 -0.00004 0.00009 -0.00005 0.00017 0.00001 -0.00002 -0.00029 0.00013 -0.00002 -0.00007 -0.00002 0.00001 -0.00004 -0.00002 0.00003 0.00004 -0.00001 -0.00002 -0.00001 0.00024 -0.00011 -0.00013 0.00016 -0.00016 0.00000 -0.00002 -0.00004 0.00005 0.00001 0.00000 0.00000 0.00003 0.00002 -0.00003 -0.00003 0.00000 0.00001 -0.00001 0.00003 -0.00003 -0.00009 -0.00009 0.00000 0.00004 -0.00005 0.00000 0.00003 -0.00006 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00003 0.00002 0.00001 0.00004 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00005 -0.00004 -0.00001 -0.00001 -0.00005 0.00004 0.00002 0.00000 0.00001 -0.00002 -0.00005 -0.00004 0.00004 0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00002 0.00002 0.00002 0.00084 -0.00161 0.00149 -0.00051 -0.00101 -0.00020 0.00025 -0.00013 -0.00015 -0.00091 0.00004 -0.00029 0.00019 -0.00034 0.00036 -0.00009 -0.00004 -0.00008 -0.00014 -0.00011 -0.00007 -0.00008 -0.00009 -0.00007 -0.00007 -0.00014 -0.00033 0.00102 -0.00068 -0.00014 -0.00006 0.00020 0.00007 0.00028 0.00009 -0.00005 -0.00014 0.00054 0.00070 0.00002 0.00013 -0.00126 -0.00001 0.00010 0.00017 -0.00017 -0.00021 0.00013 -0.00011 0.00033 -0.00022 -0.00003 -0.00007 0.00010 0.00030 0.00007 0.00037 -0.00038 -0.00019 -0.00020 0.00016 0.00016 0.00027 -0.00030 -0.00016 -0.00015 0.00010 0.00022 -0.00032 0.00080 0.00041 0.00053 0.00082 -0.00002 0.00098 0.00127 0.00043 -0.00038 -0.00016 -0.00079 -0.00057 0.00069 0.00054 0.00085 0.00079 0.00064 0.00095 -0.00002 -0.00002 -0.00011 -0.00011 0.00011 -0.00013 0.00008 0.00008 -0.00030 -0.00006 -0.00036 0.00035 0.00015 0.00015 0.00032 -0.00039 -0.00030 -0.00052 -0.00049 -0.00090 -0.00113 -0.00109 0.00059 0.00037 0.00040 0.00000 -0.00016 -0.00007 0.00000 -0.00017 -0.00008 0.00007 -0.00009 0.00000 -0.00016 -0.00211 0.00320 -0.00090 -0.00071 -0.00028 -0.00006 0.00011 0.00048 -0.00046 -0.00018 -0.00007 -0.00026 0.00021 -0.00049 0.00048 0.00015 0.00036 0.00019 0.00026 0.00031 0.00034 0.00020 0.00035 0.00032 0.00020 -0.00040 -0.00104 0.00143 -0.00019 0.00041 -0.00022 0.00083 0.00001 -0.00039 0.00011 0.00072 0.00045 -0.00020 -0.00019 0.00002 -0.00081 -0.00008 0.00017 0.00038 -0.00013 -0.00023 -0.00010 0.00166 -0.00083 -0.00082 0.00095 -0.00078 -0.00017 -0.00041 -0.00034 0.00032 0.00003 0.00024 0.00019 0.00012 0.00008 -0.00017 -0.00017 0.00004 0.00010 -0.00035 -0.00019 0.00055 -0.00518 -0.00482 -0.00065 -0.00018 -0.00098 -0.00106 -0.00059 -0.00140 -0.00092 -0.00176 -0.00054 -0.00137 0.00219 0.00209 0.00228 0.00249 0.00239 0.00258 0.00034 0.00032 0.00005 0.00003 0.00024 0.00115 -0.00085 -0.00083 0.00121 0.00028 0.00334 -0.00240 -0.00084 -0.00086 -0.00308 0.00266 0.00014 -0.00033 -0.00011 -0.00076 -0.00123 -0.00100 0.00039 -0.00008 0.00014 0.00004 -0.00004 0.00002 -0.00004 -0.00012 -0.00005 0.00031 0.00023 0.00030 0.00067 -0.00372 0.00470 -0.00141 -0.00172 -0.00048 0.00019 -0.00002 0.00033 -0.00138 -0.00015 -0.00036 -0.00007 -0.00013 -0.00012 0.00039 0.00011 0.00028 0.00004 0.00014 0.00024 0.00027 0.00011 0.00028 0.00025 0.00006 -0.00073 -0.00002 0.00074 -0.00033 0.00034 -0.00001 0.00090 0.00029 -0.00030 0.00006 0.00059 0.00099 0.00050 -0.00018 0.00015 -0.00207 -0.00010 0.00027 0.00056 -0.00030 -0.00044 0.00003 0.00154 -0.00050 -0.00104 0.00092 -0.00084 -0.00008 -0.00011 -0.00026 0.00069 -0.00035 0.00005 -0.00002 0.00028 0.00023 0.00010 -0.00047 -0.00012 -0.00005 -0.00025 0.00003 0.00022 -0.00438 -0.00442 -0.00011 0.00065 -0.00100 -0.00008 0.00068 -0.00097 -0.00130 -0.00192 -0.00132 -0.00194 0.00289 0.00263 0.00313 0.00328 0.00303 0.00353 0.00032 0.00030 -0.00006 -0.00008 0.00035 0.00102 -0.00077 -0.00075 0.00090 0.00022 0.00298 -0.00206 -0.00070 -0.00071 -0.00277 0.00228 -0.00016 -0.00085 -0.00059 -0.00166 -0.00235 -0.00209 0.00098 0.00028 0.00054 0.00004 -0.00020 -0.00005 -0.00004 -0.00028 -0.00013 0.00039 0.00014 0.00029 3.42504 2.40085 2.71929 2.80480 2.66427 2.78759 2.56935 1.93193 2.57706 2.60016 2.59338 2.55181 2.62554 2.53819 2.91538 2.08603 2.07901 2.90369 2.09074 2.09051 2.08491 2.08469 2.08748 2.08864 2.08871 2.08448 2.11954 2.03334 2.13000 2.16782 2.09326 2.02210 2.00328 1.97638 1.97967 1.96451 1.95717 1.85255 1.87224 1.92637 1.93427 1.91879 1.92355 1.90567 1.90533 1.93315 1.93331 1.86157 2.02294 2.06705 2.19320 2.07623 2.03493 2.17202 1.93249 1.93945 1.91068 1.90281 1.89056 1.88663 1.94420 1.94382 1.91890 1.89444 1.88019 1.88001 2.01937 2.02200 2.24181 -0.00298 -3.11857 -1.58633 0.51851 2.56930 1.52780 -2.65054 -0.59975 3.12646 -0.01521 0.01104 -3.13063 3.13899 -1.01709 1.01190 -0.00499 2.12212 -2.13207 0.00116 3.14103 -3.13814 0.00173 3.13802 -0.00349 -3.14050 0.00296 -3.13923 0.00228 -3.13816 -0.00037 -3.14111 -0.00135 3.13775 -0.00004 -1.07619 1.04116 3.12381 -3.13773 -1.02037 1.06227 1.01553 3.13288 -1.06766 -1.06061 1.05716 3.13963 3.11182 -1.05359 1.02888 1.04981 -3.11560 -1.03313 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001551 0.000185 0.009332 0.002855 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.211244e-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 1 2 3 3 3 4 4 4 5 5 6 6 7 7 9 9 9 10 10 10 13 13 13 14 14 14 15 8 8 9 11 10 12 20 11 12 11 15 12 15 13 16 17 14 18 19 21 22 23 24 25 26 1.8121 1.2724 1.4365 1.485 1.4108 1.4754 1.3595 1.0223 1.3635 1.3767 1.3724 1.3506 1.3894 1.3432 1.5428 1.1037 1.1001 1.5364 1.1064 1.1062 1.1032 1.103 1.1046 1.1051 1.1052 1.103 -DE/DX = -0.0003|-DE/DX = -0.0016|-DE/DX = 0.0008|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001 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 8 8 9 10 10 12 11 11 12 2 3 3 3 13 13 16 4 4 4 14 14 18 3 3 5 4 4 5 9 9 9 21 21 22 10 10 10 24 24 25 1 1 6 3 3 3 4 4 4 5 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 9 11 11 12 20 20 12 15 15 3 13 16 17 16 17 17 14 18 19 18 19 19 5 6 6 5 7 7 21 22 23 22 23 23 24 25 26 25 26 26 6 7 7 121.4824 116.5028 121.9974 124.2257 119.9155 115.8586 114.7278 113.2218 113.4436 112.555 112.104 106.0866 107.2428 110.3831 110.8172 110.0569 110.2167 109.1713 109.1356 110.7781 110.7955 106.6585 115.8174 118.4619 125.7207 118.9069 116.641 124.452 110.7298 111.1375 109.4341 109.0427 108.3181 108.097 111.3784 111.3592 109.939 108.5702 107.7337 107.7194 115.7157 115.8507 128.4335 -DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 9 11 8 8 8 11 11 11 8 8 9 9 12 12 12 20 20 20 10 10 20 20 12 12 11 11 15 15 11 11 15 15 12 12 3 3 3 16 16 16 17 17 17 4 4 4 18 18 18 19 19 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 8 8 9 9 9 9 9 9 11 11 11 11 10 10 10 10 10 10 12 12 12 12 11 11 12 12 11 11 15 15 12 12 15 15 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 2 2 13 16 17 13 16 17 5 6 5 6 14 18 19 14 18 19 5 7 5 7 3 6 4 7 3 5 1 7 4 5 1 6 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 0.0798 -178.4276 -90.8835 29.6717 147.2675 87.5415 -151.9033 -34.3076 179.2075 -0.7614 0.7084 -179.2605 179.6853 -58.4259 57.7982 -0.4738 121.4149 -122.361 0.0484 179.9505 -179.7983 0.1038 179.7752 -0.2584 -179.8936 0.2124 -179.9162 0.1182 -179.9744 0.0966 -179.9325 -0.0364 179.9383 -0.1328 -61.6523 59.703 179.0149 -179.6835 -58.3283 60.9837 58.1295 179.4848 -61.2033 -60.7711 60.582 179.8904 178.2966 -60.3502 58.9581 60.1278 -178.5191 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 219.56749999999988 AuxInfo=1/0/N:14,13,10,9,15,12,11,1,4,7,6,5,8,3,2/CRV:5.3,6.3,7.3,10.2,11.2,12.2,13.2,15.1/rA:26ClO1NNN2N2N2N2CCC3C3CCC3HHHHHHHHHHH/rB:;;;;;;s2s3;s3;s4;s3s5s6;s4s5s7;s9;s10;s1s6s7;s9;s9;s10;s10;s4;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.334781 0.000000 4.947367 2.206972 0.000000 4.947904 6.897269 4.690682 0.000000 4.388972 4.551797 2.345583 2.345550 0.000000 2.603641 3.952975 2.344352 4.092918 2.399496 0.000000 2.604088 6.121318 4.092875 2.344428 2.399482 2.399574 0.000000 5.116797 1.235280 1.372892 5.928473 3.613828 2.720940 4.941560 0.000000 6.252925 2.711249 1.482041 4.825115 2.672704 3.676690 4.929971 2.507496 0.000000 6.288851 7.129368 4.997985 1.442309 2.817223 5.039598 3.699071 6.346051 4.688706 0.000000 3.819934 3.511647 1.411721 3.538443 1.342801 1.342803 2.681155 2.423654 2.456619 4.158463 0.000000 3.838683 5.743927 3.557379 1.386560 1.354328 2.706358 1.354265 4.689619 4.027011 2.495065 2.266231 0.000000 6.870142 3.376495 2.458599 5.157285 3.269778 4.400164 5.465853 3.311863 1.516533 4.877853 3.236788 4.515334 0.000000 7.341812 8.640951 6.514517 2.426330 4.306027 6.424031 4.750771 7.860880 6.156010 1.516686 5.638566 3.757594 6.257892 0.000000 1.707957 5.291350 3.537549 3.537772 2.681017 1.342699 1.342911 4.061704 4.699502 4.761060 2.244217 2.266174 5.330987 5.963334 0.000000 7.023326 2.403232 2.126275 5.813982 3.679354 4.430574 5.882978 2.663769 1.097565 5.604941 3.333493 5.024230 2.139193 7.033893 5.551558 0.000000 6.380097 3.679115 2.154700 4.207111 2.356240 3.935999 4.708695 3.357302 1.096926 3.897600 2.626913 3.632466 2.164414 5.317567 4.737592 1.732840 0.000000 6.568691 6.813742 4.769296 2.090618 2.817506 5.093872 4.067850 6.118060 4.316284 1.096031 4.100906 2.815190 4.185803 2.143606 4.986972 5.268480 3.661345 0.000000 6.562147 6.787343 4.743990 2.091134 2.796257 5.077083 4.062154 6.093149 4.288119 1.096017 4.079662 2.805176 4.725311 2.142123 4.976343 5.068586 3.337915 1.773707 0.000000 4.962232 7.767539 5.565339 1.013765 3.246071 4.637004 2.486543 6.738415 5.808251 2.133284 4.316696 2.052416 6.126148 2.523777 3.815990 6.798853 5.206973 2.848213 2.857909 0.000000 6.425297 4.100374 2.744026 4.451422 2.840249 4.158744 4.855912 3.751110 2.172560 4.233256 3.045967 3.899290 1.094743 5.573754 4.877201 3.065064 2.546872 3.443249 4.311992 5.369861 0.000000 7.074229 2.976827 2.716756 6.019896 4.024915 4.635403 6.020777 3.126848 2.168956 5.871613 3.681267 5.242451 1.095138 7.259770 5.683660 2.503619 3.080098 5.155565 5.775957 6.952022 1.768450 0.000000 7.880720 4.132693 3.410851 5.636027 3.999810 5.414931 6.294427 4.257188 2.155394 5.079793 4.183025 5.213242 1.094557 6.333082 6.292103 2.459280 2.482018 4.321288 4.846214 6.621201 1.770339 1.771108 0.000000 7.373944 9.115916 6.971144 2.698717 4.726905 6.686483 4.855382 8.286187 6.714110 2.166311 6.014485 4.026053 7.015963 1.095178 6.109497 7.548682 5.816170 3.063778 2.498235 2.546666 6.395131 8.028187 7.138612 0.000000 7.381634 9.137215 6.989971 2.699345 4.740953 6.701067 4.861797 8.306232 6.733404 2.166478 6.030573 4.034520 6.666554 1.095357 6.119966 7.685289 6.008313 2.499812 3.062886 2.536634 5.847185 7.596412 6.794907 1.769678 0.000000 8.324269 9.008340 6.977591 3.376494 4.934730 7.197364 5.720857 8.347718 6.395360 2.158067 6.276035 4.618728 6.404973 1.094342 6.871968 7.187709 5.509263 2.476356 2.474425 3.601082 5.797364 7.440894 6.290936 1.773730 1.773699 0.000000 0.5146527 0.4203141 0.2381309 -14.02892 -14.02781 -14.02424 -10.04030 -10.03811 -10.03668 -9.95131 -9.94295 -9.91071 -9.89512 -9.20240 -7.02794 -7.01496 -7.01273 -1.09392 -0.99978 -0.92623 -0.90527 -0.86306 -0.84318 -0.80187 -0.72666 -0.71749 -0.68260 -0.62734 -0.61269 -0.59134 -0.56313 -0.54170 -0.50306 -0.47954 -0.46610 -0.45964 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1.66394 5.86007 5.88638 5.88916 8.86189 22.37540 22.42381 22.42748 22.50777 22.52114 22.61498 22.63334 31.32011 31.44612 31.45916 31.48375 31.52653 31.54052 41.49003 217.78064 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -100.72119 -18.80063 -14.12531 -14.08750 -14.04898 -14.02892 -14.02781 -14.02424 -10.04030 -10.03811 -10.03668 -9.95131 -9.94295 -9.91071 -9.89512 -9.20240 -7.02794 -7.01496 -7.01273 -1.09392 -0.99978 -0.92623 -0.90527 -0.86306 -0.84318 -0.80187 -0.72666 -0.71749 -0.68260 -0.62734 -0.61269 -0.59134 -0.56313 -0.54170 -0.50306 -0.47954 -0.46610 -0.45964 -0.44780 -0.44382 -0.42724 -0.42405 -0.40158 -0.37487 -0.36737 -0.36652 -0.35763 -0.35314 -0.34645 -0.34163 -0.33214 -0.32963 -0.31401 -0.28659 -0.27362 -0.25327 -0.24239 -0.23820 -0.23068 -0.18965 -0.11781 -0.08153 -0.05456 0.01960 0.05461 0.05655 0.07038 0.07394 0.09310 0.09765 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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 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|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 0.97483 1.00908 1.10194 0.89089 1.80459 1.78298 1.80093 0.22633 0.22805 0.22736 0.95662 0.68079 0.90120 0.93337 0.50430 0.92472 1.13265 0.85893 0.98787 0.91279 1.10579 1.24284 0.97878 0.29204 0.34795 0.35677 1.15935 0.83072 0.84696 0.70460 0.94542 0.97686 1.12281 0.01993 0.11424 0.40460 1.15911 0.83119 0.82504 0.69724 0.96753 0.97726 1.18254 0.14608 0.08517 0.45689 1.15959 0.83040 0.87880 0.71303 0.91836 1.14697 0.92358 -0.09917 0.29719 0.32013 1.15966 0.83032 0.88715 0.71246 1.11084 0.95174 0.90487 0.16560 -0.07348 0.27894 1.15964 0.83041 0.88252 0.70522 1.07491 0.98157 0.91368 0.14265 0.00218 0.29532 1.16041 0.82957 0.96214 0.84762 0.82214 1.12744 0.76759 0.02309 0.15442 0.20755 1.17423 0.81427 0.73368 0.62004 0.99264 0.74650 0.92635 0.17767 0.07461 0.12489 1.17424 0.81433 0.73614 0.58420 0.91965 0.77556 0.97067 0.06585 0.05439 0.21898 1.17431 0.81430 0.78635 0.20414 0.87891 0.89372 0.80086 0.05078 0.07569 0.18446 1.17436 0.81431 0.78654 0.20232 0.88149 0.88851 0.79281 0.05323 0.13780 0.18347 1.17420 0.81437 0.72796 0.66464 0.94136 0.92030 0.87111 0.23290 0.19983 0.12432 1.17418 0.81433 0.72372 0.69069 0.86707 0.93620 0.93399 0.11773 0.25142 0.21344 1.17431 0.81422 0.77922 0.46860 0.90748 0.87139 0.80663 0.30029 0.00813 0.21989 0.51057 0.23178 0.51000 0.23314 0.51704 0.24833 0.51700 0.24939 0.49272 0.16815 0.51311 0.24907 0.51221 0.24864 0.51303 0.26326 0.51337 0.25914 0.51343 0.25998 0.51201 0.25065 -6.0779 4.6672 -0.0888 7.6636 -99.9088 -95.9151 -92.7764 -1.9912 1.2589 -0.0082 -3.7087 0.2850 3.4237 -1.9912 1.2589 -0.0082 -111.6930 80.3268 -9.5698 7.3030 37.8296 1.0696 12.9956 16.8355 -5.3351 0.5249 -3170.3024 -2366.1193 -188.2601 -60.2487 15.5882 -5.5547 2.6134 -13.5723 6.9610 -908.9547 -522.9246 -433.4014 4.7721 -0.8762 8.5200 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 0 219.56749999999988 AuxInfo=1/0/N:14,13,10,9,15,12,11,1,4,7,6,5,8,3,2/CRV:5.3,6.3,7.3,10.2,11.2,12.2,13.2,15.1/rA:26ClO1NNN2N2N2N2CCC3C3CCC3HHHHHHHHHHH/rB:;;;;;;s2s3;s3;s4;s3s5s6;s4s5s7;s9;s10;s1s6s7;s9;s9;s10;s10;s4;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.415702 0.000000 5.080015 2.254965 0.000000 5.023797 6.960110 4.706143 0.000000 4.516441 4.605182 2.350551 2.356492 0.000000 2.689148 3.975201 2.391521 4.103381 2.434748 0.000000 2.685251 6.180750 4.145324 2.339414 2.447423 2.425598 0.000000 5.163015 1.272442 1.436500 5.960949 3.648863 2.707075 4.966552 0.000000 6.441007 2.701626 1.484984 4.975213 2.791700 3.769989 5.080309 2.548874 0.000000 6.411233 7.242957 5.043228 1.475379 2.854883 5.097034 3.737640 6.435228 4.866548 0.000000 3.942848 3.530509 1.410779 3.560971 1.363547 1.372437 2.734650 2.421264 2.532916 4.216308 0.000000 3.956907 5.809722 3.588095 1.359543 1.376674 2.744084 1.389416 4.728747 4.168346 2.506290 2.307586 0.000000 7.105276 3.391371 2.511903 5.342477 3.417298 4.538151 5.657478 3.395037 1.542816 5.078782 3.352817 4.690815 0.000000 7.450996 8.777185 6.579311 2.470630 4.360212 6.487826 4.783752 7.967130 6.358719 1.536419 5.711294 3.776521 6.480898 0.000000 1.812099 5.321269 3.577676 3.522604 2.704362 1.350551 1.343220 4.055866 4.806157 4.790498 2.273598 2.284669 5.481697 5.993113 0.000000 7.120093 2.296342 2.081233 5.977101 3.783565 4.441845 5.989145 2.612359 1.103671 5.834628 3.352275 5.148784 2.187351 7.302700 5.589370 0.000000 6.534308 3.669779 2.093780 4.337101 2.426631 3.982582 4.822035 3.366039 1.100109 4.060656 2.646737 3.735344 2.190181 5.511754 4.800693 1.805860 0.000000 6.682117 6.896190 4.783250 2.114905 2.823854 5.130032 4.097693 6.182671 4.455875 1.106352 4.129344 2.811242 4.357040 2.188748 5.001105 5.469312 3.781192 0.000000 6.680131 6.895754 4.771365 2.114317 2.815883 5.123236 4.095243 6.175962 4.448607 1.106174 4.120197 2.806703 4.899931 2.188834 4.997247 5.295030 3.491042 1.774624 0.000000 4.997040 7.819035 5.578828 1.022345 3.259073 4.628640 2.449699 6.754710 5.959763 2.174035 4.333471 2.026322 6.317066 2.576825 3.777666 6.957431 5.342014 2.891075 2.895017 0.000000 6.702522 4.140123 2.796397 4.609957 2.969138 4.326659 5.060921 3.849806 2.191372 4.372894 3.172663 4.066706 1.103162 5.727952 5.055674 3.105046 2.530553 3.549122 4.411175 5.541440 0.000000 7.269497 2.998571 2.787474 6.170873 4.147362 4.749073 6.176513 3.214785 2.196427 6.049587 3.777874 5.387535 1.103028 7.460270 5.804422 2.533103 3.109289 5.304980 5.936871 7.104124 1.796570 0.000000 8.137678 4.129708 3.455492 5.886865 4.177161 5.562699 6.522999 4.332035 2.175876 5.354990 4.309256 5.429433 1.104589 6.642417 6.464335 2.525026 2.531105 4.581431 5.086332 6.883450 1.789703 1.787097 0.000000 7.485399 9.260138 7.045270 2.753643 4.792612 6.758143 4.895890 8.396997 6.925624 2.195391 6.097350 4.057287 7.246404 1.105116 6.148478 7.819006 6.019580 3.113518 2.550785 2.610587 6.561884 8.236930 7.445627 0.000000 7.484278 9.260113 7.052845 2.751884 4.796333 6.761530 4.895243 8.401223 6.930571 2.195185 6.102420 4.058470 6.887353 1.105165 6.149207 7.939775 6.194685 2.551756 3.113427 2.602848 6.010264 7.789020 7.107516 1.794598 0.000000 8.447358 9.163415 7.049409 3.425097 4.992799 7.272600 5.764261 8.473977 6.601658 2.175575 6.355526 4.643739 6.624935 1.103031 6.911942 7.484064 5.709918 2.520367 2.522148 3.660810 5.930237 7.647125 6.602453 1.783408 1.783285 0.000000 0.4957750 0.4061321 0.2295192 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= 173 173 173 173 173 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 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 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= 6786 NPrTT= 34277 LenC2= 6049 LenP2D= 19871. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 2.90D-03 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 173 173 173 173 173 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1135.76472687666 -1135.86000041020 -0.095273533545 -1135.87043533105 -0.010434920853 -1135.37510304002 0.495332291033 -1136.08392094923 -0.708817909209 -1136.10865163512 -0.024730685894 -1136.11848584336 -0.009834208234 -1136.11878731809 -0.000301474729 -1136.11881902411 -0.000031706021 -1136.11882856843 -0.000009544323 -1136.11891296092 -0.000084392494 -1136.11891324037 -0.000000279443 -1136.11891315092 0.000000089447 -1136.11891336393 -0.000000213005 -1136.11891337614 -0.000000012218 -1136.11891337681 -0.000000000669 -1136.11891337698 -0.000000000165 -1136.11891337700 -0.000000000020 -1136.11891337701 -0.000000000016 -1136.11891338 19 1.132811006245e+03 -4.871914659001e+03 1.502321784285e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772937. IVT= 117962 IEndB= 117962 NGot= 939524096 MDV= 806715940 LenX= 806715940 LenY= 806683099 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.39122994e+00 1.83621465e+00 -3.49439267e-02 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 8 7 7 7 7 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.003226887 -0.044328782 0.003561906 0.035268915 0.036093921 -0.004199798 -0.034310782 0.034290156 -0.011321063 0.023824522 -0.021777993 0.000956232 0.002000915 0.015134593 -0.000866703 0.008387357 -0.016164832 0.001342547 -0.008711830 -0.017724624 0.001707899 -0.013582696 -0.056709940 0.005604971 0.008489878 0.013648089 -0.006618270 -0.001110141 0.011328753 -0.000964749 0.022805558 0.003919191 -0.001162279 -0.035145825 0.020803475 -0.000846117 -0.001130968 0.004178143 0.009468534 -0.006285559 -0.000358199 0.000316520 -0.007052915 0.025861236 -0.001702982 0.009476908 -0.005713632 -0.001028387 -0.005145565 -0.009400655 0.001691376 0.006017555 0.003669352 0.003578574 0.005945680 0.002713590 -0.004229890 -0.003800602 -0.006312661 0.000642309 -0.005500290 -0.002007399 0.002111538 0.005554886 -0.000235794 0.002284058 -0.000628483 0.006664238 -0.000204655 -0.003763335 -0.001812925 -0.005879673 -0.003555805 -0.000820996 0.006124253 -0.001274266 0.005063695 -0.000366151 0.056709940 0.014608289 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1136.13543007504 -1136.13546077438 -0.000030699334 -1136.13543001881 0.000030755562 -1136.13546511611 -0.000035097298 -1136.13546667778 -0.000001561667 -1136.13546678015 -0.000000102371 -1136.13546679353 -0.000000013380 -1136.13546679484 -0.000000001311 -1136.13546679499 -0.000000000145 -1136.13546679501 -0.000000000028 -1136.13546679502 -0.000000000001 -1136.13546680 11 1.131941908461e+03 -4.833993325051e+03 1.484039932255e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772937. IVT= 117962 IEndB= 117962 NGot= 939524096 MDV= 806715940 LenX= 806715940 LenY= 806683099 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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180 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|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 0.74386 1.22398 0.97508 1.00956 1.09951 0.90511 1.80413 1.78161 1.80131 0.22684 0.22883 0.22774 0.94510 0.65484 0.90126 0.95371 0.55212 0.95259 1.13273 0.85888 0.99212 0.92581 1.09178 1.23198 0.97226 0.29719 0.35744 0.36456 1.15942 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0.83665 0.79193 0.28566 0.00625 0.21842 0.50679 0.24484 0.50892 0.24351 0.51213 0.25101 0.51217 0.25092 0.48752 0.16901 0.50926 0.25639 0.50859 0.25298 0.50857 0.26838 0.50898 0.26363 0.50902 0.26424 0.50834 0.25577 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 O N N N N N N C C C C C C C H H H H H H H H H H H 0.012823 -0.224746 -0.153513 -0.325787 -0.116093 0.060419 -0.000675 0.125372 -0.349493 -0.307868 0.147536 0.104814 -0.655755 -0.711760 -0.304320 0.248367 0.247571 0.236862 0.236916 0.343475 0.234351 0.238438 0.223046 0.227386 0.226743 0.235888 0.00000 -2.36791101e+00 2.22657451e+00 -3.81192028e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.0186 5.6594 -0.0969 8.2621 -96.4001 -98.5079 -93.2994 -1.8379 1.1103 0.2450 -0.3310 -2.4387 2.7697 -1.8379 1.1103 0.2450 -111.9601 99.3665 -7.8081 9.4894 44.2943 0.0950 13.6499 19.3839 -4.2545 0.5869 -3220.7680 -2511.7479 -188.9839 -79.3907 3.7677 -20.8324 -2.5913 -20.2908 -2.1995 -932.7540 -539.5603 -453.3073 -0.2313 -2.3888 3.2557 0 -1136.1354668 4.732E-9 3.516E-4 -0.2460629,-1.8131474,2.0592103,-1.3664102,0.8254731,0.1821561 C01 [X(C7H11Cl1N6O1)] -2.367911 2.2265745 -0.0381192 @ -0.000013739 0.000346128 0.000011956 -0.001276902 -0.000892051 -0.000012444 -0.000944347 0.000719754 -0.000152899 -0.000102757 0.000062414 0.000023503 -0.000253338 -0.000335536 0.000016006 0.000028457 0.000161189 0.000022093 -0.000330327 0.000384213 0.000031089 0.001937545 0.000356195 0.000078209 0.000045618 -0.000413297 0.000511506 0.000221474 -0.000275070 0.000027374 0.000366153 0.000088918 -0.000020807 0.000156005 0.000072005 0.000033137 -0.000010807 0.000080099 -0.000255276 -0.000022303 0.000073986 0.000014666 0.000217304 -0.000514669 -0.000105763 0.000090758 0.000089377 -0.000150051 -0.000000934 0.000013136 -0.000115777 0.000039081 0.000071782 0.000037245 0.000002919 0.000077566 -0.000083401 -0.000003684 -0.000092760 -0.000028383 -0.000098633 -0.000055278 0.000056241 0.000107636 -0.000051677 0.000054370 -0.000002727 0.000085508 0.000010933 -0.000084460 -0.000067559 -0.000087564 -0.000073473 -0.000051985 0.000094153 0.000005484 0.000067612 -0.000010117 219.56749999999988 AuxInfo=1/0/N:14,13,10,9,15,12,11,1,4,7,6,5,8,3,2/CRV:5.3,6.3,7.3,10.2,11.2,12.2,13.2,15.1/rA:26ClO1NNN2N2N2N2CCC3C3CCC3HHHHHHHHHHH/rB:;;;;;;s2s3;s3;s4;s3s5s6;s4s5s7;s9;s10;s1s6s7;s9;s9;s10;s10;s4;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000165503 EM64L-G09RevD.01 11-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C7H11ClN6O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 219.56749999999988 0 1 AuxInfo=1/0/N:14,13,10,9,15,12,11,1,4,7,6,5,8,3,2/CRV:5.3,6.3,7.3,10.2,11.2,12.2,13.2,15.1/rA:26ClO1NNN2N2N2N2CCC3C3CCC3HHHHHHHHHHH/rB:;;;;;;s2s3;s3;s4;s3s5s6;s4s5s7;s9;s10;s1s6s7;s9;s9;s10;s10;s4;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3463.inp" -scrdir="/scratch/" chk=000165503-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 000165503 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 16 14 14 14 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 2 2 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.001941 0.000353 0.105395 0.033580 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.742226e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1081.8760052498 180 416 180 60 60 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 0 219.56749999999988 AuxInfo=1/0/N:14,13,10,9,15,12,11,1,4,7,6,5,8,3,2/CRV:5.3,6.3,7.3,10.2,11.2,12.2,13.2,15.1/rA:26ClO1NNN2N2N2N2CCC3C3CCC3HHHHHHHHHHH/rB:;;;;;;s2s3;s3;s4;s3s5s6;s4s5s7;s9;s10;s1s6s7;s9;s9;s10;s10;s4;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.415701 0.000000 5.080015 2.254964 0.000000 5.023797 6.960110 4.706143 0.000000 4.516441 4.605181 2.350551 2.356493 0.000000 2.689148 3.975200 2.391521 4.103381 2.434748 0.000000 2.685251 6.180750 4.145324 2.339414 2.447423 2.425598 0.000000 5.163014 1.272442 1.436500 5.960949 3.648863 2.707075 4.966552 0.000000 6.441006 2.701626 1.484984 4.975212 2.791699 3.769989 5.080308 2.548874 0.000000 6.411233 7.242957 5.043229 1.475380 2.854883 5.097034 3.737640 6.435229 4.866548 0.000000 3.942848 3.530508 1.410780 3.560972 1.363547 1.372436 2.734650 2.421264 2.532916 4.216309 0.000000 3.956907 5.809722 3.588095 1.359543 1.376675 2.744084 1.389416 4.728748 4.168345 2.506290 2.307586 0.000000 7.105276 3.391371 2.511903 5.342477 3.417298 4.538151 5.657478 3.395038 1.542816 5.078782 3.352816 4.690814 0.000000 7.450996 8.777185 6.579312 2.470630 4.360212 6.487826 4.783751 7.967131 6.358719 1.536419 5.711294 3.776521 6.480898 0.000000 1.812099 5.321269 3.577677 3.522604 2.704363 1.350552 1.343221 4.055866 4.806157 4.790498 2.273598 2.284669 5.481697 5.993113 0.000000 7.120093 2.296342 2.081234 5.977102 3.783566 4.441845 5.989145 2.612360 1.103672 5.834628 3.352276 5.148785 2.187351 7.302700 5.589371 0.000000 6.534308 3.669779 2.093780 4.337101 2.426630 3.982582 4.822035 3.366040 1.100109 4.060656 2.646737 3.735343 2.190181 5.511754 4.800693 1.805861 0.000000 6.682117 6.896189 4.783251 2.114906 2.823854 5.130031 4.097692 6.182671 4.455874 1.106352 4.129344 2.811241 4.357040 2.188749 5.001105 5.469312 3.781191 0.000000 6.680131 6.895754 4.771365 2.114317 2.815883 5.123236 4.095243 6.175963 4.448606 1.106173 4.120198 2.806703 4.899931 2.188834 4.997247 5.295031 3.491042 1.774624 0.000000 4.997040 7.819035 5.578828 1.022344 3.259073 4.628640 2.449698 6.754711 5.959762 2.174035 4.333471 2.026322 6.317066 2.576825 3.777666 6.957431 5.342014 2.891075 2.895017 0.000000 6.702522 4.140122 2.796398 4.609958 2.969138 4.326659 5.060921 3.849807 2.191373 4.372895 3.172664 4.066707 1.103161 5.727953 5.055675 3.105047 2.530553 3.549122 4.411176 5.541441 0.000000 7.269498 2.998571 2.787475 6.170874 4.147362 4.749073 6.176513 3.214786 2.196428 6.049587 3.777875 5.387536 1.103028 7.460270 5.804423 2.533104 3.109290 5.304980 5.936871 7.104124 1.796570 0.000000 8.137678 4.129708 3.455492 5.886865 4.177160 5.562699 6.522998 4.332035 2.175876 5.354990 4.309256 5.429433 1.104589 6.642417 6.464335 2.525026 2.531105 4.581431 5.086332 6.883450 1.789703 1.787097 0.000000 7.485399 9.260138 7.045270 2.753643 4.792612 6.758143 4.895890 8.396997 6.925624 2.195391 6.097350 4.057287 7.246404 1.105116 6.148477 7.819006 6.019579 3.113518 2.550785 2.610586 6.561885 8.236930 7.445627 0.000000 7.484279 9.260113 7.052846 2.751884 4.796334 6.761530 4.895243 8.401224 6.930571 2.195185 6.102420 4.058470 6.887353 1.105164 6.149208 7.939776 6.194685 2.551757 3.113427 2.602849 6.010265 7.789021 7.107516 1.794598 0.000000 8.447358 9.163415 7.049409 3.425097 4.992799 7.272599 5.764261 8.473978 6.601657 2.175575 6.355526 4.643738 6.624934 1.103031 6.911942 7.484064 5.709918 2.520367 2.522148 3.660810 5.930237 7.647125 6.602453 1.783409 1.783285 0.000000 C7H11ClN6O 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 0 219.56749999999988 AuxInfo=1/0/N:14,13,10,9,15,12,11,1,4,7,6,5,8,3,2/CRV:5.3,6.3,7.3,10.2,11.2,12.2,13.2,15.1/rA:26ClO1NNN2N2N2N2CCC3C3CCC3HHHHHHHHHHH/rB:;;;;;;s2s3;s3;s4;s3s5s6;s4s5s7;s9;s10;s1s6s7;s9;s9;s10;s10;s4;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4957750 0.4061321 0.2295192 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= 6786 NPrTT= 34277 LenC2= 6049 LenP2D= 19871. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 2.90D-03 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 173 173 173 173 173 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1135.78873599707 -1135.86090641698 -0.072170419911 -1135.79005141235 0.070855004631 -1135.45387043399 0.336180978356 -1136.11641176744 -0.662541333444 -1136.11824493658 -0.001833169148 -1136.13484718745 -0.016602250870 -1136.13528025608 -0.000433068622 -1136.13531427316 -0.000034017084 -1136.13532941286 -0.000015139700 -1136.13546614965 -0.000136736791 -1136.13546442840 0.000001721255 -1136.13546655877 -0.000002130371 -1136.13546645449 0.000000104280 -1136.13546664038 -0.000000185888 -1136.13546664633 -0.000000005949 -1136.13546664651 -0.000000000186 -1136.13546664654 -0.000000000025 -1136.13546664651 0.000000000024 -1136.13546665 19 1.131941898871e+03 -4.833993275182e+03 1.484039904415e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=135773233. IVT= 118258 IEndB= 118258 NGot= 939524096 MDV= 806715644 LenX= 806715644 LenY= 806682803 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= 16290 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= 939523652 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=135662826. 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= 16290 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= 8.89D-15 1.23D-09 XBig12= 5.42D+02 1.71D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 8.89D-15 1.23D-09 XBig12= 3.48D+02 4.45D+00. 78 vectors produced by pass 2 Test12= 8.89D-15 1.23D-09 XBig12= 1.52D+00 1.72D-01. 78 vectors produced by pass 3 Test12= 8.89D-15 1.23D-09 XBig12= 1.08D-03 5.55D-03. 58 vectors produced by pass 4 Test12= 8.89D-15 1.23D-09 XBig12= 3.02D-07 5.67D-05. 13 vectors produced by pass 5 Test12= 8.89D-15 1.23D-09 XBig12= 2.25D-11 5.04D-07. 2 vectors produced by pass 6 Test12= 8.89D-15 1.23D-09 XBig12= 4.75D-15 6.78D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 385 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 145.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 193.110 -1.316 170.163 3.033 2.919 72.622 406.766 -2.104 301.354 10.876 11.774 113.944 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1212.100S 2017-09-11T01:30:32.000+02:00 -100.70939 -18.80892 -14.13316 -14.08917 -14.05658 -14.03166 -14.03057 -14.02691 -10.04381 -10.03982 -10.03887 -9.96143 -9.95165 -9.91840 -9.90312 -9.18840 -7.01442 -7.00098 -6.99927 -1.06931 -0.98519 -0.91937 -0.89725 -0.84931 -0.83373 -0.77252 -0.72114 -0.71682 -0.67260 -0.62469 -0.61458 -0.58940 -0.56267 -0.53374 -0.50313 -0.47474 -0.46277 -0.45465 -0.44426 -0.43842 -0.41663 -0.41196 -0.40186 -0.37174 -0.36758 -0.36357 -0.35865 -0.35573 -0.34252 -0.34071 -0.33384 -0.32922 -0.32196 -0.27540 -0.26691 -0.25156 -0.24352 -0.23866 -0.23301 -0.20415 -0.13066 -0.08143 -0.06235 -0.01866 0.04771 0.04844 0.06514 0.06642 0.08009 0.08979 0.09148 0.09915 0.11360 0.13363 0.14215 0.14392 0.15001 0.15634 0.17014 0.17070 0.17596 0.18354 0.18569 0.18961 0.20196 0.20594 0.22427 0.23647 0.24750 0.25389 0.25655 0.26113 0.26756 0.27293 0.28394 0.28503 0.29856 0.31340 0.32409 0.34621 0.34725 0.36684 0.37022 0.37133 0.38593 0.40044 0.40863 0.42453 0.43795 0.46176 0.47147 0.47699 0.50562 0.52926 0.54606 0.54808 0.57352 0.57619 0.58938 0.60814 0.61491 0.65302 0.66573 0.68331 0.68701 0.69590 0.70682 0.71273 0.72585 0.75338 0.76613 0.78082 0.79241 0.80756 0.85135 0.85430 0.87379 0.91562 0.94437 0.95103 0.98086 1.02691 1.04225 1.04310 1.05387 1.06519 1.07209 1.07785 1.09116 1.11920 1.12416 1.16853 1.24508 1.26129 1.26903 1.32901 1.38178 1.43872 1.46754 1.50344 1.64138 5.87109 5.89403 5.90135 8.82419 22.36195 22.41603 22.42043 22.49968 22.51117 22.59896 22.61465 31.30228 31.44274 31.45227 31.48047 31.52278 31.53118 41.46763 217.72861 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 O N N N N N N C C C C C C C H H H H H H H H H H H 0.012822 -0.224745 -0.153512 -0.325784 -0.116085 0.060419 -0.000683 0.125373 -0.349519 -0.307873 0.147534 0.104809 -0.655746 -0.711757 -0.304314 0.248372 0.247580 0.236864 0.236917 0.343476 0.234350 0.238439 0.223047 0.227385 0.226743 0.235887 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 Cl O N N N N N N C C C C C C C 0.012822 -0.224745 -0.153512 0.017692 -0.116085 0.060419 -0.000683 0.125373 0.146432 0.165908 0.147534 0.104809 0.040090 -0.021741 -0.304314 0.00000 2.35383747e+00 -2.24173499e+00 -1.06347236e-02 1.93109645e+02 -1.31563313e+00 1.70162946e+02 3.03333483e+00 2.91920770e+00 7.26219092e+01 -16.1319 -8.1283 -0.0025 -0.0020 -0.0019 4.7180 5.1914 20.7427 53.6941 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 -15.0164 20.0714 53.6616 86.6599 90.7186 94.7789 140.1414 159.4438 198.6335 202.8048 208.3398 252.1370 268.4815 272.2867 292.2929 343.1903 348.4854 398.1904 451.4959 493.3354 533.1934 569.5379 645.4792 649.1042 702.0798 707.6835 749.9876 792.0877 793.9594 796.8598 843.6537 883.3461 922.1018 971.7800 1008.9570 1075.7166 1081.1789 1100.7767 1140.8860 1144.4980 1170.7653 1193.8717 1255.0315 1262.6537 1303.2469 1331.9213 1344.0347 1365.5654 1371.8556 1388.1563 1401.7091 1421.7475 1435.9155 1458.0754 1470.9985 1479.8448 1480.5492 1481.4568 1492.0763 1501.9895 1582.2147 2990.5210 2994.8494 2997.4541 3037.9931 3038.4781 3087.2099 3096.2644 3098.3954 3100.0849 3122.1169 3553.6505 2.2949 4.5336 2.7020 3.7364 3.6545 5.4961 8.6672 11.1553 2.9527 1.5186 2.1109 7.6488 1.5237 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