Gaussian 09 GINC-KIMIK2073 CBGUSER 000260566 EM64L-G09RevD.01 19-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 203.56479999999993 0 1 AuxInfo=1/0/N:11,12,9,10,13,7,8,14,1,6,3,5,4,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.2,14.1/rA:23ClO1N2NNNC3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s3;;s5;;s1s7;s7;s8;s9;s10s11;s3s7;s2s4s5;s9;s10;s11;s12;s13;s4;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25134.inp" -scrdir="/scratch/" chk=000260566.chk nprocshared=4 mem=3GB #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 000260566 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 16 14 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 3 3 4 4 5 5 5 6 6 7 7 7 8 9 9 10 10 11 11 12 13 8 14 4 13 14 20 6 14 21 22 23 8 9 13 10 11 15 12 16 12 17 18 19 1.7306 1.2007 1.3638 1.3083 1.4507 1.0235 1.4165 1.422 1.0164 1.0247 1.0247 1.4061 1.4091 1.4738 1.3965 1.3956 1.0961 1.3971 1.0901 1.3991 1.09 1.0893 1.0994 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 3 3 14 6 6 14 5 5 22 8 8 9 1 1 7 7 7 11 8 8 12 9 9 12 10 10 11 3 3 7 2 2 4 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 13 14 20 20 14 21 21 22 23 23 9 13 13 7 10 10 11 15 15 12 16 16 12 17 17 11 18 18 7 19 19 4 5 5 119.158 116.1632 121.7747 122.0622 115.6473 120.2477 124.1049 109.825 109.8265 108.4412 117.5207 121.1628 121.3165 120.5853 117.2384 122.1763 120.8549 119.2332 119.912 119.1508 120.3338 120.5154 120.3896 119.6462 119.9642 119.9078 119.8841 120.2082 118.1546 125.332 116.5134 124.2228 125.9675 109.8097 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 4 4 3 3 20 20 14 14 21 21 6 6 21 21 9 9 13 13 8 8 13 13 8 8 9 9 1 1 7 7 7 7 15 15 8 8 16 16 9 9 17 17 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 4 4 13 13 14 14 14 14 6 6 6 6 14 14 14 14 8 8 8 8 9 9 9 9 13 13 13 13 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 14 20 7 19 2 5 2 5 22 23 22 23 2 4 2 4 1 10 1 10 11 15 11 15 3 19 3 19 12 16 12 16 12 17 12 17 11 18 11 18 10 18 10 18 179.9933 -0.0119 179.9977 0.0009 -0.0249 179.9732 179.9803 -0.0215 120.4188 -120.4094 -59.5917 59.5801 0.0002 -179.9979 -179.9888 0.013 -179.9953 0.0016 0.0064 -179.9966 -0.0013 179.9965 179.9969 -0.0052 -179.8909 0.1061 0.1109 -179.8921 179.9962 -0.0027 -0.0008 -179.9998 0.0003 179.9996 -179.9976 0.0017 -0.0003 -179.9997 179.9986 -0.0007 0.0006 179.9999 -179.9987 0.0006 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 111 138 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 23 23 23 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= 5671 NPrTT= 28761 LenC2= 4909 LenP2D= 16250. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 7.01D-04 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01021 0.01078 0.01112 0.01251 0.01274 0.01400 0.01713 0.01757 0.01773 0.02006 0.02057 0.02071 0.02103 0.02113 0.02121 0.02129 0.02131 0.02900 0.03024 0.05217 0.13430 0.15708 0.15995 0.16000 0.16002 0.16031 0.16085 0.16092 0.17021 0.20301 0.21381 0.22004 0.22043 0.22402 0.23258 0.24587 0.24928 0.25027 0.25290 0.27535 0.29339 0.33801 0.34122 0.34784 0.34827 0.34920 0.35549 0.37022 0.40628 0.41338 0.42182 0.43603 0.43771 0.44602 0.44741 0.45054 0.45989 0.46049 0.49254 0.52759 0.53982 0.65640 0.84717 RFO step: Lambda=-4.24558338D-06. 1 2 3 0.00138997 0.00000364 0.00000000 0.00000561 0.00000444 0.00000444 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 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 3.47226 2.37159 2.59598 2.49059 2.68240 1.95038 2.67105 2.65433 1.92878 1.94436 1.94435 2.68397 2.69869 2.77394 2.65887 2.65624 2.06854 2.66923 2.06664 2.67847 2.06919 2.06920 2.08977 2.05280 2.08984 2.10431 2.08903 2.12041 2.00948 2.15330 1.93423 1.93428 1.93002 2.04061 2.13129 2.11128 2.09848 2.04362 2.14109 2.11674 2.04665 2.11979 2.07800 2.09432 2.11087 2.09793 2.09062 2.09463 2.09200 2.08638 2.10481 2.09397 2.14565 2.04356 2.18364 2.14745 1.95210 3.14141 0.00018 3.14153 -0.00001 -0.00132 -3.14049 3.13990 0.00074 1.07443 -1.07523 -2.06678 2.06674 0.00102 3.14024 -3.14099 -0.00177 -3.14158 0.00001 0.00002 -3.14158 0.00000 -3.14159 3.14159 0.00000 -3.14151 0.00003 0.00009 -3.14155 3.14158 -0.00001 -0.00001 3.14159 0.00000 -3.14159 3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00030 0.00065 0.00008 0.00021 -0.00016 0.00002 0.00072 -0.00024 0.00002 0.00045 0.00046 -0.00011 0.00004 -0.00012 -0.00021 -0.00012 0.00002 -0.00003 -0.00004 -0.00009 -0.00002 -0.00003 -0.00003 0.00016 0.00006 -0.00008 0.00002 -0.00015 0.00028 -0.00013 0.00033 0.00029 -0.00005 -0.00015 0.00016 0.00000 -0.00004 -0.00016 0.00021 0.00001 -0.00005 0.00003 -0.00011 0.00007 0.00004 0.00002 0.00000 -0.00002 0.00002 -0.00002 0.00001 0.00001 -0.00004 0.00003 -0.00017 -0.00011 0.00028 0.00000 -0.00001 0.00001 0.00000 0.00005 -0.00007 0.00007 -0.00006 0.00019 -0.00019 0.00020 -0.00018 -0.00006 0.00006 -0.00006 0.00006 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 0.00028 0.00036 0.00004 0.00000 -0.00006 0.00009 0.00076 -0.00027 0.00006 0.00023 0.00023 0.00030 0.00008 0.00004 0.00029 0.00020 -0.00003 0.00014 0.00011 0.00025 0.00007 0.00008 0.00013 -0.00029 0.00023 0.00005 -0.00027 0.00014 -0.00057 0.00042 0.00186 0.00186 0.00209 0.00030 -0.00023 -0.00007 0.00013 0.00036 -0.00049 0.00002 -0.00012 0.00010 0.00031 -0.00023 -0.00008 -0.00013 0.00003 0.00010 -0.00002 -0.00004 0.00006 0.00020 -0.00021 0.00002 0.00015 0.00000 -0.00009 -0.00003 0.00002 0.00002 -0.00001 -0.00011 0.00023 -0.00015 0.00019 0.00270 -0.00270 0.00266 -0.00274 0.00011 -0.00022 0.00016 -0.00017 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00004 0.00002 0.00004 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 0.00133 0.00053 0.00008 0.00037 -0.00052 0.00000 -0.00089 -0.00019 0.00014 -0.00002 -0.00001 -0.00069 0.00002 -0.00054 -0.00093 -0.00054 0.00011 -0.00030 -0.00023 -0.00049 -0.00017 -0.00019 -0.00021 0.00079 0.00023 -0.00068 0.00045 -0.00067 0.00260 -0.00193 0.00139 0.00135 0.00153 -0.00106 0.00095 0.00012 -0.00045 -0.00114 0.00159 0.00006 -0.00030 0.00025 -0.00095 0.00063 0.00032 0.00027 -0.00001 -0.00025 0.00010 -0.00016 0.00005 -0.00016 -0.00007 0.00023 -0.00106 0.00005 0.00101 0.00013 -0.00015 -0.00001 0.00001 0.00081 -0.00143 0.00109 -0.00115 0.00194 -0.00194 0.00211 -0.00177 -0.00091 0.00127 -0.00109 0.00109 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00003 -0.00005 -0.00004 -0.00006 -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 0.00161 0.00089 0.00011 0.00038 -0.00058 0.00010 -0.00013 -0.00047 0.00020 0.00021 0.00022 -0.00039 0.00010 -0.00049 -0.00064 -0.00034 0.00008 -0.00015 -0.00012 -0.00024 -0.00009 -0.00010 -0.00008 0.00050 0.00046 -0.00063 0.00018 -0.00053 0.00203 -0.00151 0.00326 0.00322 0.00363 -0.00076 0.00072 0.00005 -0.00032 -0.00078 0.00110 0.00008 -0.00043 0.00035 -0.00064 0.00041 0.00024 0.00014 0.00001 -0.00016 0.00009 -0.00020 0.00011 0.00004 -0.00029 0.00025 -0.00093 0.00003 0.00090 0.00010 -0.00014 0.00001 0.00001 0.00070 -0.00119 0.00093 -0.00096 0.00463 -0.00463 0.00476 -0.00451 -0.00080 0.00105 -0.00093 0.00092 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -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 3.47387 2.37249 2.59609 2.49096 2.68182 1.95047 2.67092 2.65386 1.92898 1.94457 1.94457 2.68357 2.69880 2.77345 2.65823 2.65589 2.06861 2.66907 2.06652 2.67823 2.06909 2.06910 2.08969 2.05330 2.09030 2.10368 2.08921 2.11988 2.01151 2.15179 1.93749 1.93750 1.93365 2.03985 2.13201 2.11133 2.09816 2.04283 2.14219 2.11682 2.04623 2.12014 2.07735 2.09473 2.11110 2.09808 2.09063 2.09448 2.09208 2.08619 2.10492 2.09401 2.14537 2.04381 2.18271 2.14748 1.95299 3.14151 0.00004 3.14154 0.00000 -0.00063 3.14151 3.14084 -0.00022 1.07906 -1.07987 -2.06202 2.06224 0.00022 3.14129 3.14126 -0.00085 -3.14157 0.00001 0.00002 -3.14159 0.00000 3.14159 3.14159 0.00000 -3.14152 0.00002 0.00007 -3.14157 3.14157 -0.00001 -0.00001 3.14159 0.00000 -3.14159 3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000719 0.000156 0.007969 0.001388 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.818210e-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 1 2 3 3 4 4 5 5 5 6 6 7 7 7 8 9 9 10 10 11 11 12 13 8 14 4 13 14 20 6 14 21 22 23 8 9 13 10 11 15 12 16 12 17 18 19 1.8374 1.255 1.3737 1.318 1.4195 1.0321 1.4135 1.4046 1.0207 1.0289 1.0289 1.4203 1.4281 1.4679 1.407 1.4056 1.0946 1.4125 1.0936 1.4174 1.095 1.095 1.1059 -DE/DX = 0.0003|-DE/DX = 0.0006|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0007|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0005|-DE/DX = 0.0005|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-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 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 4 3 3 14 6 6 14 5 5 22 8 8 9 1 1 7 7 7 11 8 8 12 9 9 12 10 10 11 3 3 7 2 2 4 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 13 14 20 20 14 21 21 22 23 23 9 13 13 7 10 10 11 15 15 12 16 16 12 17 17 11 18 18 7 19 19 4 5 5 117.6169 119.7391 120.5681 119.6928 121.4905 115.1346 123.375 110.8233 110.8261 110.5818 116.9182 122.1141 120.9677 120.234 117.0906 122.6754 121.2805 117.2646 121.4549 119.0605 119.9958 120.9437 120.2028 119.7836 120.0136 119.8626 119.5409 120.5965 119.9756 122.9368 117.0875 125.1131 123.0398 111.8469 -DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0003 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 13 13 4 4 3 3 20 20 14 14 21 21 6 6 21 21 9 9 13 13 8 8 13 13 8 8 9 9 1 1 7 7 7 7 15 15 8 8 16 16 9 9 17 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 4 4 13 13 14 14 14 14 6 6 6 6 14 14 14 14 8 8 8 8 9 9 9 9 13 13 13 13 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 14 20 7 19 2 5 2 5 22 23 22 23 2 4 2 4 1 10 1 10 11 15 11 15 3 19 3 19 12 16 12 16 12 17 12 17 11 18 11 18 10 18 10 179.9894 0.0104 179.9963 -0.0005 -0.0759 180.0634 179.9033 0.0426 61.5602 -61.6064 -118.4179 118.4155 0.0583 179.9223 180.0346 -0.1014 -179.9993 0.0004 0.0009 -179.9994 -0.0001 180.0 179.9997 -0.0002 -179.9951 0.0019 0.0051 -179.9978 179.9992 -0.0005 -0.0005 179.9998 -0.0001 -179.9999 179.9997 0.0 0.0002 -179.9998 179.9999 -0.0001 0.0001 -179.9999 179.9998 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 203.56479999999993 AuxInfo=1/0/N:11,12,9,10,13,7,8,14,1,6,3,5,4,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.2,14.1/rA:23ClO1N2NNNC3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s3;;s5;;s1s7;s7;s8;s9;s10s11;s3s7;s2s4s5;s9;s10;s11;s12;s13;s4;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.101140 0.000000 4.365974 2.737103 0.000000 5.153684 2.346354 1.363810 0.000000 7.414658 2.338686 3.603424 2.350529 0.000000 8.786646 2.757257 4.782314 3.655602 1.416462 0.000000 2.729153 4.938485 2.388233 3.649904 5.972518 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|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 0.74381 1.22406 0.97429 1.00990 1.08486 0.92867 1.80343 1.78342 1.80232 0.22691 0.22830 0.22761 0.93581 0.68394 0.91531 0.95186 0.53738 0.96536 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0.84771 0.87065 0.78468 0.07455 0.04614 0.13907 0.50910 0.20093 0.51440 0.23194 0.51777 0.24631 0.51799 0.24541 0.51215 0.26071 0.49807 0.24089 0.50037 0.22115 0.50530 0.20871 0.50530 0.20872 2.4607 -4.8269 -0.0091 5.4179 -55.4766 -85.5076 -90.4292 -27.6777 -0.0295 -0.0042 21.6612 -8.3698 -13.2914 -27.6777 -0.0295 -0.0042 201.4210 62.7238 -0.1422 12.7959 -55.0028 -0.0704 35.8598 20.6758 -0.0854 -0.0548 -3646.5384 -989.1485 -96.7151 -595.6877 -0.6038 -224.9236 -0.0965 -0.1804 -0.1445 -1070.1134 -895.8381 -199.3915 -0.2744 -0.2215 -29.0313 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 203.56479999999993 AuxInfo=1/0/N:11,12,9,10,13,7,8,14,1,6,3,5,4,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.2,14.1/rA:23ClO1N2NNNC3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s3;;s5;;s1s7;s7;s8;s9;s10s11;s3s7;s2s4s5;s9;s10;s11;s12;s13;s4;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.269292 0.000000 4.460279 2.827660 0.000000 5.186627 2.374702 1.373733 0.000000 7.373301 2.338832 3.621599 2.339168 0.000000 8.778066 2.831338 4.858807 3.674195 1.413459 0.000000 2.832236 5.104585 2.413502 3.663374 5.992492 7.267199 0.000000 1.837440 6.484621 3.714842 4.830324 7.165166 8.497078 1.420293 0.000000 4.139657 5.019611 2.862430 4.236094 6.421932 7.546092 1.428087 2.427584 0.000000 2.776789 7.542080 4.894122 6.111064 8.449300 9.743122 2.480861 1.407013 2.827832 0.000000 4.638450 6.308255 4.267791 5.641317 7.817451 8.913141 2.469767 2.801675 1.405621 2.449053 0.000000 4.101716 7.463887 5.113092 6.449168 8.733916 9.926883 2.860162 2.430127 2.447298 1.412495 1.417387 0.000000 3.144747 4.141494 1.317963 2.302768 4.638987 5.971575 1.467905 2.527573 2.520218 3.828393 3.812924 4.328060 0.000000 6.592720 1.254992 2.415905 1.419466 1.404609 2.458643 4.829406 6.104670 5.100087 7.309967 6.480183 7.468762 3.604335 0.000000 4.992292 4.132016 2.499621 3.810816 5.795143 6.799878 2.160985 3.410704 1.094623 3.922200 2.186267 3.448989 2.700006 4.413752 0.000000 2.874253 8.563383 5.852390 7.000770 9.336339 10.664216 3.462995 2.171227 3.921359 1.093618 3.447036 2.186259 4.698092 8.258489 5.015604 0.000000 5.733364 6.568078 4.917590 6.275326 8.315860 9.299902 3.457467 3.896638 2.168813 3.441322 1.094966 2.181872 4.687669 6.933111 2.520777 4.354741 0.000000 4.948918 8.451776 6.185986 7.531278 9.802617 10.973473 3.955124 3.422102 3.441845 2.172381 2.188116 1.094973 5.423026 8.518585 4.360904 2.514742 2.522430 0.000000 2.630322 4.779358 2.131868 2.572337 4.749567 6.150360 2.203636 2.735232 3.493430 4.139959 4.671365 4.933129 1.105860 3.989190 3.794039 4.818766 5.628247 6.009375 0.000000 4.915519 3.276400 2.096299 1.032096 2.486965 3.900418 3.990703 4.938209 4.836768 6.304499 6.217696 6.848953 2.525046 2.128734 4.593767 7.085496 6.962375 7.943685 2.325460 0.000000 7.120927 3.263594 3.910088 2.537324 1.020667 2.065228 6.135486 7.170827 6.772249 8.519029 8.177771 8.962663 4.698684 2.142900 6.284182 9.327015 8.782849 10.050586 4.567689 2.247831 0.000000 9.148819 2.849191 5.104163 4.034414 2.022502 1.028912 7.494282 8.763422 7.663920 9.963330 8.997441 10.066074 6.268760 2.752666 6.860446 10.911582 9.316123 11.090029 6.534667 4.374667 2.742399 0.000000 9.147225 2.849146 5.103361 4.033869 2.022532 1.028907 7.493035 8.761976 7.662874 9.961860 8.996337 10.064757 6.267589 2.753001 6.859652 10.910005 9.315172 11.088697 6.533353 4.373848 2.742412 1.691638 0.000000 1.2744223 0.2319617 0.1964629 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= 159 159 159 159 159 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 5671 NPrTT= 28761 LenC2= 4896 LenP2D= 16180. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 7.68D-04 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 159 159 159 159 159 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -1063.30199356987 -1063.05515395224 0.246839617636 -1063.52031131054 -0.465157358298 -1063.58592347917 -0.065612168635 -1063.60586020785 -0.019936728676 -1063.61175937838 -0.005899170532 -1063.61218425605 -0.000424877674 -1063.61220332341 -0.000019067357 -1063.61220795740 -0.000004633989 -1063.61223438253 -0.000026425129 -1063.61223234548 0.000002037048 -1063.61223479881 -0.000002453329 -1063.61223477515 0.000000023664 -1063.61223482506 -0.000000049913 -1063.61223482810 -0.000000003040 -1063.61223482829 -0.000000000188 -1063.61223482831 -0.000000000025 -1063.61223482834 -0.000000000034 -1063.61223483 18 1.060142262203e+03 -4.295867495634e+03 1.275398035346e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502495. IVT= 103256 IEndB= 103256 NGot= 402653184 MDV= 306479338 LenX= 306479338 LenY= 306451341 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.68114006e-01 -1.89903852e+00 -3.56173625e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 17 8 7 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.000015635 -0.048003339 -0.000004842 -0.003606958 0.063576264 0.000087290 0.002847931 -0.000192400 -0.000007904 0.009162792 0.014260338 0.000020831 -0.005096227 0.020192800 0.000021741 0.007511260 -0.016213618 -0.000020669 0.012838775 -0.006955485 -0.000015482 -0.004071191 0.027338231 -0.000004605 0.006950624 0.012199641 0.000002060 -0.007478418 -0.001498709 0.000003090 0.003654216 0.010569112 0.000003480 -0.011024858 0.003810663 0.000007040 -0.011533805 0.005227810 0.000007917 0.001918839 -0.077741415 -0.000103522 0.000667321 -0.003494421 -0.000001006 -0.001722885 -0.002224010 0.000001469 -0.000074576 0.003489364 -0.000000728 -0.003851965 0.001347534 0.000001877 0.003696296 -0.003353730 0.000004502 0.001429180 -0.006142946 -0.000009340 -0.005163031 -0.007264937 -0.000009422 0.001461128 0.005525294 0.008256770 0.001469917 0.005547959 -0.008240550 0.077741415 0.014990030 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1063.63522779453 -1063.63526632111 -0.000038526587 -1063.63526494581 0.000001375306 -1063.63526709332 -0.000002147513 -1063.63529758625 -0.000030492929 -1063.63529733927 0.000000246983 -1063.63529762586 -0.000000286595 -1063.63529775088 -0.000000125021 -1063.63529776276 -0.000000011872 -1063.63529776327 -0.000000000512 -1063.63529776327 -0.000000000005 -1063.63529776329 -0.000000000017 -1063.63529776 12 1.059553776667e+03 -4.272986357510e+03 1.264038362198e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502495. IVT= 103256 IEndB= 103256 NGot= 402653184 MDV= 306479338 LenX= 306479338 LenY= 306451341 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= 13861 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.710908 -18.741329 -14.075283 -14.058295 -14.055182 -14.027562 -10.037352 -9.975179 -9.950618 -9.940032 -9.925564 -9.923112 -9.917919 -9.916914 -9.189942 -7.015481 -7.002008 -7.001850 -0.986310 -0.938375 -0.902709 -0.821017 -0.796208 -0.764671 -0.732826 -0.694865 -0.675219 -0.610782 -0.574219 -0.560739 -0.548242 -0.523662 -0.493458 -0.470803 -0.467247 -0.463623 -0.423031 -0.412110 -0.405758 -0.392661 -0.388298 -0.364773 -0.363032 -0.333210 -0.331463 -0.321728 -0.295554 -0.279745 -0.262829 -0.244859 -0.232715 -0.230288 -0.225043 -0.222024 -0.202119 -0.091696 -0.049739 -0.025146 -0.014379 0.005419 0.017162 0.048972 0.073047 0.093830 0.096379 0.114740 0.123359 0.130226 0.135445 0.140030 0.141499 0.165432 0.174974 0.199100 0.201267 0.227851 0.247588 0.253915 0.258652 0.271828 0.279206 0.296840 0.299579 0.305637 0.326538 0.332478 0.350894 0.352962 0.359487 0.365916 0.376437 0.383962 0.386631 0.389851 0.392470 0.407620 0.408329 0.428922 0.443043 0.456185 0.469532 0.482572 0.491041 0.491449 0.500393 0.517574 0.525430 0.555899 0.561623 0.577028 0.583869 0.611502 0.619083 0.626237 0.629913 0.664215 0.676114 0.686630 0.691973 0.729710 0.770630 0.777264 0.790475 0.811495 0.818648 0.849125 0.882648 0.905582 0.923521 0.926993 0.951783 0.975956 0.984414 1.006056 1.024893 1.052989 1.071412 1.123945 1.166651 1.200166 1.208826 1.268867 1.300504 1.345582 1.397074 1.456878 1.524353 1.651764 5.871105 5.905691 5.923287 8.816553 22.259331 22.342263 22.508777 22.557015 22.584177 22.651598 22.673870 22.763069 31.373383 31.415729 31.451668 31.520789 41.533643 217.719265 137.016882 29.117800 22.045623 22.047745 22.046769 22.050644 15.960077 15.955803 15.953718 15.954373 15.954867 15.956186 15.955615 15.954597 21.398091 20.479422 20.497489 20.497121 2.196105 2.195755 2.298242 1.871623 2.068472 2.237226 1.917349 1.815385 1.995814 1.735054 1.673740 1.555210 1.612979 1.613512 1.466343 1.311046 1.412592 1.543356 1.633064 1.492435 1.380739 1.417449 1.507506 1.138635 2.449034 1.523299 1.535592 1.537722 1.766653 2.311948 1.387017 1.910892 2.004078 1.531086 2.289252 1.895499 1.702364 1.696877 1.490694 2.681931 1.772724 2.186542 1.581462 1.578230 1.434081 2.092624 1.769787 1.364928 1.925327 1.265181 1.312066 1.368847 1.570427 1.762025 2.232796 1.405190 1.298742 1.166579 1.494846 1.331904 1.380707 1.605998 1.290762 1.273049 1.317892 2.382549 1.365480 1.928319 2.253729 1.791091 1.443132 1.950660 2.228415 2.175746 1.560880 1.878554 1.768680 2.116032 1.541513 2.504589 2.090228 2.194649 1.964438 2.189385 1.622853 2.758121 2.733322 1.757347 2.595890 2.789223 2.025572 2.291363 2.430834 2.678048 2.329881 1.995386 2.258689 2.219933 2.787029 2.603897 3.167066 2.730557 2.792330 2.647870 2.974591 2.739504 2.679019 2.812104 2.841119 2.989632 3.022362 2.728278 3.075786 2.925709 2.953188 2.872056 3.209608 2.662406 2.741371 2.638373 3.035837 3.352425 2.911396 3.004793 3.080140 3.728905 3.506336 2.953147 3.908129 5.066861 16.518833 16.579683 16.513432 34.865338 57.411236 57.398475 57.409402 57.404929 57.402310 57.392500 57.397026 57.381586 80.094311 80.095731 80.051105 80.046809 105.847206 561.939740 1.059553776667D+03 PT1310.800S 2018-02-19T14:13:03.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 Cl O N N N N C C C C C C C C H H H H H H H H H -0.027227 -0.163659 0.062474 -0.435005 -0.455118 -0.466625 0.519315 -0.333557 -0.353321 -0.230355 -0.233455 -0.221695 -0.385957 0.369410 0.289967 0.253659 0.235915 0.236607 0.227137 0.261038 0.278477 0.285994 0.285981 0.00000 -14.02756 -10.03735 -9.97518 -9.95062 -9.94003 -9.92556 -9.92311 -9.91792 -9.91691 -9.18994 -7.01548 -7.00201 -7.00185 -0.98631 -0.93837 -0.90271 -0.82102 -0.79621 -0.76467 -0.73283 -0.69486 -0.67522 -0.61078 -0.57422 -0.56074 -0.54824 -0.52366 -0.49346 -0.47080 -0.46725 -0.46362 -0.42303 -0.41211 -0.40576 -0.39266 -0.38830 -0.36477 -0.36303 -0.33321 -0.33146 -0.32173 -0.29555 -0.27975 -0.26283 -0.24486 -0.23272 -0.23029 -0.22504 -0.22202 -0.20212 -0.09170 -0.04974 -0.02515 -0.01438 0.00542 0.01716 0.04897 0.07305 0.09383 0.09638 0.11474 0.12336 0.13023 0.13545 0.14003 0.14150 0.16543 0.17497 0.19910 0.20127 0.22785 0.24759 0.25392 0.25865 0.27183 0.27921 0.29684 0.29958 0.30564 0.32654 0.33248 0.35089 0.35296 0.35949 0.36592 0.37644 0.38396 0.38663 0.38985 0.39247 0.40762 0.40833 0.42892 0.44304 0.45619 0.46953 0.48257 0.49104 0.49145 0.50039 0.51757 0.52543 0.55590 0.56162 0.57703 0.58387 0.61150 0.61908 0.62624 0.62991 0.66422 0.67611 0.68663 0.69197 0.72971 0.77063 0.77726 0.79047 0.81149 0.81865 0.84913 0.88265 0.90558 0.92352 0.92699 0.95178 0.97596 0.98441 1.00606 1.02489 1.05299 1.07141 1.12394 1.16665 1.20017 1.20883 1.26887 1.30050 1.34558 1.39707 1.45688 1.52435 1.65176 5.87111 5.90569 5.92329 8.81655 22.25933 22.34226 22.50878 22.55701 22.58418 22.65160 22.67387 22.76307 31.37338 31.41573 31.45167 31.52079 41.53364 217.71927 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -100.71091 -18.74133 -14.07528 -14.05829 -14.05518 -14.02756 -10.03735 -9.97518 -9.95062 -9.94003 -9.92556 -9.92311 -9.91792 -9.91691 -9.18994 -7.01548 -7.00201 -7.00185 -0.98631 -0.93837 -0.90271 -0.82102 -0.79621 -0.76467 -0.73283 -0.69486 -0.67522 -0.61078 -0.57422 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0.10094 0.12997 -0.03747 -0.06757 0.27215 0.04168 0.31447 -0.37755 0.01893 0.17734 -0.06697 -0.03129 -0.07412 0.07204 -0.02134 0.00085 0.04684 0.09829 0.04362 -0.03481 0.09757 0.00821 -0.32741 -0.15953 0.37537 0.35209 0.30057 0.10747 -0.27492 -0.68399 -0.03024 0.28071 0.47871 -0.50305 0.02461 0.09629 -0.35696 0.61934 0.04972 0.06904 -0.13053 -0.27434 0.07740 -0.09125 0.02594 -0.43791 -0.12737 -0.07803 0.03834 -0.54148 0.20401 -0.77701 -0.61426 1.51404 -0.78970 -0.44340 -0.07314 0.00677 0.24188 -0.06004 0.05320 0.00998 -0.05841 0.00577 0.01346 -0.06019 0.24588 -0.24494 -0.03839 -0.02839 0.07843 0.15332 -0.00173 -0.00313 -0.01157 -0.00970 -0.00717 -0.00756 -0.00226 0.00208 0.00012 -0.00168 -0.00386 -0.00193 -0.06763 0.01038 0.05540 0.00720 0.01237 -0.00195 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|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 0.74383 1.22402 0.97462 1.01029 1.08625 0.93291 1.80312 1.78201 1.80244 0.22726 0.22900 0.22789 0.92777 0.65826 0.91331 0.96847 0.58036 0.98192 1.13253 0.85918 0.97773 0.83890 1.29855 1.02055 1.06086 0.44703 0.21827 0.39274 1.15989 0.83012 0.90181 0.77413 0.85595 1.15389 0.85501 -0.06582 0.22081 0.25968 1.15916 0.83116 0.83044 0.71540 0.92352 0.96201 1.21164 0.12214 0.16654 0.48021 1.15911 0.83133 0.81988 0.69366 0.88530 0.96824 1.24700 0.13336 0.15765 0.51455 1.15939 0.83108 0.84930 0.76212 0.92279 1.13448 0.97957 0.28122 0.38824 0.19317 1.17435 0.81394 0.75781 0.40317 0.89896 0.91610 0.79479 -0.20199 -0.28907 0.20821 1.17450 0.81385 0.74343 0.72740 0.95865 0.73148 0.83595 0.07187 -0.03363 0.26436 1.17439 0.81402 0.75577 0.56507 0.95853 0.90538 0.74296 0.13266 0.08594 0.21957 1.17438 0.81410 0.75503 0.51104 0.92186 0.92411 0.77165 0.08210 0.03929 0.23225 1.17440 0.81415 0.75496 0.52463 0.91048 0.94447 0.75376 -0.04435 0.15089 0.24498 1.17443 0.81417 0.75817 0.52189 0.93974 0.90835 0.75104 0.11159 -0.00064 0.24249 1.17431 0.81414 0.76137 0.51059 0.88150 0.93043 0.80260 0.02742 0.22856 0.24193 1.17449 0.81453 0.79956 0.08899 0.84508 0.86639 0.78280 0.11421 0.04953 0.15534 0.50933 0.20094 0.51149 0.23215 0.51468 0.24971 0.51457 0.24885 0.50964 0.26318 0.49448 0.23621 0.49475 0.19750 0.49730 0.19555 0.49729 0.19555 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 Cl O N N N N C C C C C C C C H H H H H H H H H -0.073724 -0.246326 0.054530 -0.402204 -0.410081 -0.501363 0.523732 -0.287866 -0.354294 -0.225823 -0.228389 -0.221230 -0.372849 0.309055 0.289725 0.256359 0.235614 0.236582 0.227183 0.269309 0.307748 0.307158 0.307155 0.00000 -3.79124321e-02 -8.39669579e-01 -4.05625209e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0964 -2.1342 -0.0010 2.1364 -75.8195 -84.8492 -90.6798 -13.0863 -0.0027 -0.0043 7.9633 -1.0664 -6.8969 -13.0863 -0.0027 -0.0043 1.5220 77.0062 -0.0974 13.3766 53.9155 -0.0190 33.3210 25.7100 -0.0190 -0.0395 -5117.1273 -1031.6621 -97.3062 91.1962 -0.2178 -180.8659 -0.3118 -0.5361 -0.3632 -1087.2074 -917.4551 -209.3002 -0.2052 -0.2463 -6.0039 0 -1063.6352978 7.192E-9 2.482E-4 5.920526,-0.792822,-5.127704,-9.7293497,-0.0020422,-0.0031913 C01 [X(C8H9Cl1N4O1)] -0.0379124 -0.8396696 -0.0004056 @ -0.000026960 -0.000306229 0.000000034 0.000015748 0.000646872 0.000120406 0.000094243 -0.000019534 0.000020778 0.000216262 0.000323513 0.000061575 -0.000427221 -0.000345091 0.000070349 -0.000062238 0.000348310 0.000021432 0.000177678 -0.000370058 -0.000005152 -0.000090753 0.000817480 -0.000000469 -0.000216054 0.000127172 0.000000237 0.000007217 -0.000280041 0.000000427 0.000038519 -0.000106874 0.000000495 0.000124184 0.000052012 0.000000098 -0.000331028 0.000020696 0.000002190 0.000053817 -0.001136990 -0.000310677 0.000034572 -0.000023136 -0.000000400 0.000024938 0.000028313 0.000000123 -0.000010631 -0.000025308 -0.000000056 0.000015967 -0.000025186 -0.000000190 0.000033317 0.000031308 0.000000275 -0.000053048 -0.000021497 0.000010553 -0.000212332 -0.000001887 0.000014597 0.000306668 0.000128051 0.000408197 0.000287137 0.000138105 -0.000414823 203.56479999999993 AuxInfo=1/0/N:11,12,9,10,13,7,8,14,1,6,3,5,4,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.2,14.1/rA:23ClO1N2NNNC3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s3;;s5;;s1s7;s7;s8;s9;s10s11;s3s7;s2s4s5;s9;s10;s11;s12;s13;s4;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000260566 EM64L-G09RevD.01 19-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C8H9ClN4O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 203.56479999999993 0 1 AuxInfo=1/0/N:11,12,9,10,13,7,8,14,1,6,3,5,4,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.2,14.1/rA:23ClO1N2NNNC3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s3;;s5;;s1s7;s7;s8;s9;s10s11;s3s7;s2s4s5;s9;s10;s11;s12;s13;s4;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25742.inp" -scrdir="/scratch/" chk=000260566-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000260566 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 16 14 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.001140 0.000250 0.007157 0.002013 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -5.114725e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 885.7588937957 166 384 166 55 55 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 23 23 23 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 0 203.56479999999993 AuxInfo=1/0/N:11,12,9,10,13,7,8,14,1,6,3,5,4,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.2,14.1/rA:23ClO1N2NNNC3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s3;;s5;;s1s7;s7;s8;s9;s10s11;s3s7;s2s4s5;s9;s10;s11;s12;s13;s4;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.269292 0.000000 4.460279 2.827660 0.000000 5.186626 2.374703 1.373734 0.000000 7.373301 2.338831 3.621599 2.339168 0.000000 8.778066 2.831338 4.858808 3.674196 1.413460 0.000000 2.832236 5.104585 2.413502 3.663374 5.992493 7.267200 0.000000 1.837440 6.484621 3.714842 4.830323 7.165166 8.497078 1.420293 0.000000 4.139657 5.019611 2.862430 4.236094 6.421932 7.546093 1.428087 2.427585 0.000000 2.776789 7.542080 4.894122 6.111064 8.449300 9.743123 2.480861 1.407013 2.827833 0.000000 4.638450 6.308254 4.267791 5.641317 7.817450 8.913142 2.469767 2.801675 1.405621 2.449053 0.000000 4.101715 7.463887 5.113092 6.449168 8.733916 9.926884 2.860162 2.430127 2.447299 1.412495 1.417388 0.000000 3.144746 4.141494 1.317963 2.302767 4.638986 5.971576 1.467906 2.527573 2.520219 3.828393 3.812925 4.328060 0.000000 6.592720 1.254992 2.415905 1.419467 1.404609 2.458643 4.829406 6.104670 5.100087 7.309967 6.480183 7.468762 3.604335 0.000000 4.992293 4.132016 2.499621 3.810817 5.795143 6.799879 2.160985 3.410704 1.094623 3.922200 2.186266 3.448990 2.700007 4.413752 0.000000 2.874253 8.563382 5.852390 7.000770 9.336338 10.664217 3.462995 2.171227 3.921359 1.093618 3.447036 2.186259 4.698092 8.258489 5.015604 0.000000 5.733364 6.568079 4.917590 6.275326 8.315861 9.299903 3.457467 3.896638 2.168813 3.441322 1.094966 2.181873 4.687670 6.933111 2.520777 4.354742 0.000000 4.948919 8.451777 6.185986 7.531279 9.802618 10.973474 3.955124 3.422103 3.441846 2.172381 2.188117 1.094974 5.423027 8.518585 4.360904 2.514742 2.522430 0.000000 2.630322 4.779358 2.131867 2.572336 4.749566 6.150360 2.203637 2.735232 3.493430 4.139960 4.671365 4.933129 1.105859 3.989190 3.794040 4.818766 5.628247 6.009375 0.000000 4.915519 3.276399 2.096299 1.032096 2.486965 3.900418 3.990704 4.938209 4.836769 6.304500 6.217696 6.848953 2.525046 2.128734 4.593768 7.085496 6.962376 7.943685 2.325461 0.000000 7.120927 3.263594 3.910089 2.537324 1.020667 2.065228 6.135487 7.170827 6.772250 8.519030 8.177771 8.962663 4.698684 2.142900 6.284182 9.327015 8.782849 10.050586 4.567689 2.247831 0.000000 9.148819 2.849191 5.104163 4.034415 2.022502 1.028912 7.494282 8.763422 7.663920 9.963330 8.997441 10.066074 6.268760 2.752666 6.860446 10.911582 9.316123 11.090029 6.534667 4.374666 2.742398 0.000000 9.147225 2.849146 5.103362 4.033869 2.022531 1.028906 7.493035 8.761975 7.662874 9.961860 8.996337 10.064757 6.267589 2.753001 6.859652 10.910005 9.315173 11.088697 6.533352 4.373848 2.742412 1.691638 0.000000 C8H9ClN4O 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 0 203.56479999999993 AuxInfo=1/0/N:11,12,9,10,13,7,8,14,1,6,3,5,4,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.2,14.1/rA:23ClO1N2NNNC3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s3;;s5;;s1s7;s7;s8;s9;s10s11;s3s7;s2s4s5;s9;s10;s11;s12;s13;s4;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.2744223 0.2319617 0.1964629 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= 5671 NPrTT= 28761 LenC2= 4896 LenP2D= 16180. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 7.68D-04 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 159 159 159 159 159 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -1063.34721884124 -1063.06964827964 0.277570561597 -1063.54318160261 -0.473533322967 -1063.60725483215 -0.064073229539 -1063.62785410761 -0.020599275465 -1063.63445352028 -0.006599412666 -1063.63520196914 -0.000748448857 -1063.63525796517 -0.000055996033 -1063.63528022481 -0.000022259637 -1063.63528296841 -0.000002743601 -1063.63528074133 0.000002227078 -1063.63528345849 -0.000002717164 -1063.63528343483 0.000000023666 -1063.63528350043 -0.000000065602 -1063.63528350305 -0.000000002618 -1063.63528350335 -0.000000000304 -1063.63528350340 -0.000000000047 -1063.63528350339 0.000000000005 -1063.63528350 18 1.059553768588e+03 -4.272986190064e+03 1.264038244177e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=98502767. IVT= 103528 IEndB= 103528 NGot= 402653184 MDV= 306479066 LenX= 306479066 LenY= 306451069 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= 13861 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 402652784 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=98406259. 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.48D-15 1.39D-09 XBig12= 7.26D+02 2.35D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.48D-15 1.39D-09 XBig12= 2.29D+02 4.40D+00. 69 vectors produced by pass 2 Test12= 8.48D-15 1.39D-09 XBig12= 1.21D+00 2.17D-01. 69 vectors produced by pass 3 Test12= 8.48D-15 1.39D-09 XBig12= 8.92D-04 5.21D-03. 57 vectors produced by pass 4 Test12= 8.48D-15 1.39D-09 XBig12= 1.79D-07 5.24D-05. 15 vectors produced by pass 5 Test12= 8.48D-15 1.39D-09 XBig12= 1.39D-11 4.04D-07. 2 vectors produced by pass 6 Test12= 8.48D-15 1.39D-09 XBig12= 1.65D-15 6.38D-09. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 350 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 149.32 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 249.629 10.883 144.540 -0.010 -0.005 53.783 449.363 10.963 303.304 -0.045 -0.024 77.947 (Enter /mnt/data/applications/G09/g09/l716.exe) PT780.800S 2018-02-19T14:16:23.000+01:00 -100.71091 -18.74133 -14.07528 -14.05829 -14.05518 -14.02756 -10.03735 -9.97518 -9.95062 -9.94003 -9.92557 -9.92311 -9.91792 -9.91692 -9.18995 -7.01549 -7.00201 -7.00185 -0.98631 -0.93838 -0.90271 -0.82102 -0.79621 -0.76467 -0.73283 -0.69487 -0.67522 -0.61078 -0.57422 -0.56074 -0.54824 -0.52366 -0.49346 -0.47080 -0.46725 -0.46362 -0.42303 -0.41211 -0.40576 -0.39266 -0.38830 -0.36478 -0.36303 -0.33321 -0.33146 -0.32173 -0.29556 -0.27975 -0.26283 -0.24486 -0.23271 -0.23029 -0.22504 -0.22202 -0.20212 -0.09170 -0.04974 -0.02515 -0.01438 0.00542 0.01716 0.04897 0.07305 0.09383 0.09638 0.11474 0.12336 0.13023 0.13545 0.14003 0.14150 0.16543 0.17497 0.19910 0.20127 0.22785 0.24760 0.25391 0.25865 0.27182 0.27920 0.29684 0.29958 0.30564 0.32654 0.33248 0.35089 0.35296 0.35949 0.36592 0.37644 0.38396 0.38663 0.38983 0.39247 0.40761 0.40833 0.42892 0.44305 0.45619 0.46954 0.48257 0.49104 0.49145 0.50039 0.51757 0.52542 0.55589 0.56162 0.57702 0.58388 0.61150 0.61908 0.62624 0.62992 0.66422 0.67611 0.68663 0.69197 0.72971 0.77061 0.77726 0.79047 0.81150 0.81866 0.84914 0.88265 0.90558 0.92352 0.92699 0.95178 0.97595 0.98441 1.00605 1.02490 1.05299 1.07141 1.12395 1.16667 1.20016 1.20883 1.26887 1.30051 1.34558 1.39708 1.45688 1.52437 1.65174 5.87111 5.90569 5.92327 8.81655 22.25933 22.34226 22.50878 22.55702 22.58418 22.65160 22.67387 22.76307 31.37338 31.41573 31.45167 31.52079 41.53364 217.71926 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 Cl O N N N N C C C C C C C C H H H H H H H H H -0.073732 -0.246321 0.054516 -0.402204 -0.410087 -0.501352 0.523657 -0.287792 -0.354280 -0.225796 -0.228386 -0.221246 -0.372820 0.309052 0.289707 0.256350 0.235609 0.236586 0.227173 0.269308 0.307748 0.307155 0.307153 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 Cl O N N N N C C C C C C C C -0.073732 -0.246321 0.054516 -0.132895 -0.102339 0.112956 0.523657 -0.287792 -0.064573 0.030554 0.007224 0.015340 -0.145647 0.309052 0.00000 -6.97285810e-02 8.37576967e-01 -2.37606838e-04 2.49629476e+02 1.08827733e+01 1.44540319e+02 -9.94961672e-03 -4.66486408e-03 5.37828604e+01 -24.4559 -4.3077 -0.0018 -0.0017 0.0022 1.4037 4.5283 43.8731 54.7563 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -23.8951 43.8373 54.7547 101.0599 110.6492 153.4192 154.7994 188.2182 200.2176 223.5112 287.9490 314.3156 328.7336 377.1190 442.5571 452.7044 456.3796 526.8032 532.3787 601.1152 624.6530 683.2998 715.2140 725.9245 733.8225 765.3162 779.6935 860.0185 877.9692 936.9058 961.3261 998.0832 1001.2362 1010.5326 1038.1099 1066.7450 1123.0841 1167.5066 1171.4496 1228.2177 1259.2715 1286.2389 1289.8686 1330.7002 1380.5037 1425.5137 1438.1197 1460.7573 1516.7415 1558.1168 1584.0718 1605.1827 1668.7491 1687.2354 3013.2571 3138.9301 3153.4730 3166.5480 3177.6818 3362.6312 3405.2841 3520.8108 3540.7141 2.6161 4.9315 6.5271 1.9638 3.7848 3.6063 9.7429 5.6215 6.5340 2.1655 4.7503 4.0170 8.4970 9.2406 6.8253 1.9083 1.6772 6.8415 3.3092 1.3346 6.6116 6.8789 5.4735 3.8502 3.5943 1.2465 2.0041 4.7179 1.3469 1.5020 1.3787 6.2654 1.3472 7.0558 2.0345 5.1318 1.7097 2.7488 1.1103 1.6746 2.9773 1.6433 1.1544 1.7800 4.1130 2.4380 1.4506 2.4531 1.8202 6.2814 6.1516 6.8261 5.2199 1.1290 1.0876 1.0860 1.0906 1.0957 1.0996 1.0745 1.0427 1.0996 1.0789 0.0009 0.0056 0.0115 0.0118 0.0273 0.0500 0.1376 0.1173 0.1543 0.0637 0.2321 0.2338 0.5410 0.7743 0.7876 0.2304 0.2058 1.1187 0.5526 0.2841 1.5200 1.8923 1.6496 1.1954 1.1404 0.4301 0.7178 2.0560 0.6117 0.7768 0.7507 3.6773 0.7957 4.2452 1.2918 3.4406 1.2706 2.2075 0.8977 1.4884 2.7817 1.6018 1.1316 1.8571 4.6184 2.9189 1.7676 3.0840 2.4672 8.9848 9.0947 10.3626 8.5644 1.8936 5.8182 6.3044 6.3897 6.4732 6.5421 7.1585 7.1238 8.0311 7.9694 0.9778 0.3271 3.6527 26.7131 4.6220 0.3284 1.5673 1.5930 5.5472 3.7969 41.7692 0.2451 0.0249 7.0629 3.5594 83.5241 44.9430 1.4628 1.9962 208.3402 2.4895 22.2893 1.2743 4.9704 28.0886 76.7971 146.4902 5.9526 0.0855 33.9635 8.2972 0.9789 1.7066 56.3665 11.6790 1.1649 6.2590 496.7329 51.7922 82.4625 125.3769 4.0163 0.0299 27.1805 2.8724 42.1799 233.4483 55.9610 288.2782 23.7614 26.7692 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