Gaussian 09 GINC-KIMIK2019 CBGUSER 000283702 EM64L-G09RevD.01 27-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 251.60429999999985 0 1 AuxInfo=1/0/N:17,18,11,15,16,12,10,13,7,8,6,9,14,1,4,5,2,3/E:(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,17.1,18.1/rA:25ClO1O1N2NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;s2s3;;s6;s7;s4s6;s6;s7;s9;s5s10;s1s4s8;s8;s12s13;s11;s15s17;s10;s11;s12;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27447.inp" -scrdir="/scratch/" chk=000283702.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000283702 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 35 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 2 3 4 4 5 6 6 6 7 7 8 8 9 10 10 11 11 12 12 13 15 15 16 17 17 18 14 5 5 9 14 13 7 9 10 8 11 14 15 12 13 19 17 20 16 21 16 18 22 23 18 24 25 1.7249 1.219 1.2212 1.4068 1.3133 1.4796 1.4576 1.4234 1.4121 1.4195 1.4166 1.4561 1.4151 1.4218 1.3894 1.0985 1.3838 1.0917 1.378 1.0945 1.4185 1.3837 1.0923 1.0967 1.412 1.0917 1.0903 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 2 2 3 7 7 9 6 6 8 7 7 14 4 4 6 6 6 13 7 7 17 9 9 16 5 5 10 1 1 4 8 8 18 12 12 13 11 11 18 15 15 17 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 15 15 15 16 16 16 17 17 17 18 18 18 14 3 13 13 9 10 10 8 11 11 14 15 15 6 12 12 13 19 19 17 20 20 16 21 21 10 16 16 4 8 8 18 22 22 13 23 23 18 24 24 17 25 25 118.606 124.9169 117.7227 117.3605 118.7503 122.8529 118.3968 118.9175 122.2162 118.8663 116.8391 119.9172 123.2438 121.5883 117.5176 120.8941 119.7993 120.3111 119.8895 120.4495 119.527 120.0235 119.8128 118.6734 121.5138 119.3471 118.8899 121.763 116.8637 117.8375 125.2988 120.1211 120.1038 119.775 119.3339 121.5096 119.1564 120.4656 120.2259 119.3085 120.1803 120.3971 119.4225 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 14 14 9 9 2 2 3 3 9 9 10 10 7 7 10 10 7 7 9 9 6 6 11 11 6 6 8 8 7 7 15 15 7 7 14 14 4 4 6 6 6 6 19 19 7 7 20 20 9 9 21 21 5 5 10 10 8 8 22 22 11 11 24 24 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 17 17 17 17 9 9 14 14 13 13 13 13 7 7 7 7 9 9 9 9 10 10 10 10 8 8 8 8 11 11 11 11 14 14 14 14 15 15 15 15 12 12 12 12 13 13 13 13 17 17 17 17 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 6 12 1 8 10 16 10 16 8 11 8 11 4 12 4 12 13 19 13 19 14 15 14 15 17 20 17 20 1 4 1 4 18 22 18 22 16 21 16 21 5 16 5 16 18 24 18 24 13 23 13 23 12 23 12 23 17 25 17 25 15 25 15 25 -0.0034 179.9932 179.9938 0.0074 -179.9461 0.0581 0.0657 -179.9301 0.0091 -179.9896 -179.9909 0.0104 -0.0048 179.9988 179.9952 -0.0012 -179.9959 0.0049 0.0041 -179.9951 -0.0056 179.9972 179.9932 -0.0041 179.9997 0.0012 0.001 -179.9975 -179.9891 -0.0029 0.008 179.9943 0.0038 -179.9927 -179.9933 0.0102 -179.9979 0.0038 -0.0013 -179.9996 179.9997 -0.0046 -0.0011 179.9946 0.0024 -179.9951 -179.9991 0.0034 0.001 -179.9982 179.9992 0.0 179.9977 -0.0031 0.002 -179.9988 -0.0004 179.9994 179.9961 -0.0041 -0.0027 179.9976 179.9948 -0.0049 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 144 150 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 25 25 25 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= 8001 NPrTT= 41439 LenC2= 7076 LenP2D= 23734. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 3.36D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00639 0.01549 0.01581 0.01621 0.01692 0.01727 0.01750 0.01793 0.01834 0.01976 0.02008 0.02019 0.02040 0.02084 0.02092 0.02113 0.02116 0.02135 0.02161 0.02197 0.02207 0.09682 0.13721 0.15933 0.16000 0.16000 0.16000 0.16004 0.16057 0.16336 0.21990 0.22038 0.22575 0.23336 0.24494 0.24579 0.24930 0.25000 0.25000 0.25007 0.25068 0.25865 0.27551 0.32969 0.33900 0.34059 0.34306 0.34555 0.34626 0.34649 0.34802 0.35761 0.37738 0.38352 0.39109 0.40490 0.40637 0.42093 0.42690 0.43124 0.43764 0.45632 0.46365 0.46912 0.48358 0.52641 0.60354 0.72317 0.95330 RFO step: Lambda=-2.11614081D-05. 1 2 0.00182699 0.00000077 0.00000171 0.00000166 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 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 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 3.47346 2.43754 2.44013 2.64486 2.47084 2.80137 2.76678 2.72501 2.68221 2.72917 2.69197 2.74440 2.69077 2.69330 2.64682 2.06485 2.64701 2.06678 2.63721 2.06624 2.68485 2.64422 2.06622 2.06430 2.68734 2.06879 2.06787 2.07122 2.16517 2.05631 2.06170 2.06447 2.15597 2.06274 2.07172 2.14927 2.06220 2.02750 2.09739 2.15830 2.12575 2.05215 2.10528 2.08706 2.13511 2.06101 2.11072 2.09464 2.07783 2.10578 2.05194 2.12546 2.06726 2.07236 2.14357 2.02220 2.05527 2.20572 2.09897 2.07553 2.10868 2.06194 2.13537 2.08588 2.10343 2.08946 2.09029 2.09367 2.09673 2.09279 0.00001 3.14159 3.14154 0.00001 3.14034 -0.00128 0.00064 -3.14098 0.00000 -3.14159 3.14155 -0.00004 -0.00002 -3.14159 -3.14157 0.00004 3.14156 -0.00001 -0.00008 3.14154 0.00002 -3.14157 -3.14157 0.00002 3.14158 0.00000 -0.00001 3.14159 -3.14156 -0.00003 0.00003 3.14157 -0.00001 3.14159 3.14158 0.00000 -3.14157 0.00001 0.00000 3.14159 -3.14155 0.00007 0.00002 -3.14155 -0.00001 3.14159 3.14158 -0.00001 -0.00001 3.14153 3.14159 -0.00005 -3.14158 0.00005 -0.00002 -3.14157 0.00000 -3.14159 3.14158 -0.00001 0.00001 -3.14159 -3.14158 0.00000 0.00050 0.00118 0.00115 -0.00020 0.00022 0.00151 0.00021 0.00047 0.00051 0.00064 0.00075 0.00082 0.00051 0.00012 0.00052 -0.00013 0.00100 0.00016 0.00079 -0.00016 0.00069 0.00107 0.00016 -0.00003 0.00105 0.00019 0.00029 -0.00005 -0.00024 0.00015 0.00009 -0.00016 0.00005 0.00011 -0.00030 0.00014 0.00016 0.00035 0.00001 -0.00036 0.00052 -0.00044 -0.00008 0.00018 -0.00006 -0.00012 -0.00005 0.00008 -0.00003 0.00003 -0.00001 -0.00002 0.00013 0.00027 -0.00040 0.00028 0.00009 -0.00037 0.00006 -0.00008 0.00002 0.00017 -0.00009 -0.00007 -0.00012 0.00007 0.00005 -0.00006 0.00001 0.00006 0.00000 0.00000 0.00000 0.00000 0.00009 0.00009 -0.00009 -0.00009 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00144 0.00131 0.00144 -0.00093 0.00132 0.00520 -0.00019 0.00080 0.00057 0.00046 0.00062 0.00108 0.00087 0.00072 -0.00002 -0.00014 0.00111 0.00033 0.00108 -0.00019 0.00011 0.00111 0.00027 -0.00010 0.00131 0.00028 0.00043 -0.00041 0.00026 -0.00018 -0.00012 -0.00073 0.00042 0.00031 -0.00075 0.00058 0.00017 0.00174 -0.00007 -0.00167 0.00179 -0.00141 -0.00038 -0.00071 0.00063 0.00008 0.00013 0.00008 -0.00021 0.00046 -0.00056 0.00009 -0.00095 -0.00044 0.00139 0.00034 0.00130 -0.00165 0.00022 -0.00031 0.00009 -0.00107 0.00041 0.00067 -0.00018 -0.00002 0.00020 -0.00026 -0.00011 0.00038 0.00000 0.00001 0.00002 0.00000 -0.00231 -0.00229 0.00229 0.00230 0.00000 0.00000 0.00002 0.00002 0.00000 -0.00001 -0.00001 -0.00002 0.00003 0.00000 0.00005 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00004 -0.00006 -0.00001 -0.00003 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00003 -0.00001 0.00004 0.00002 -0.00002 0.00004 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00266 0.00060 0.00050 0.00009 -0.00071 -0.00044 0.00034 0.00034 0.00031 0.00080 0.00068 0.00062 0.00019 -0.00026 0.00082 -0.00015 0.00081 0.00015 0.00048 -0.00018 0.00104 0.00086 0.00017 -0.00002 0.00089 0.00021 0.00031 -0.00008 -0.00121 0.00070 0.00052 -0.00001 -0.00005 0.00006 -0.00031 0.00009 0.00022 -0.00008 -0.00001 0.00009 0.00022 -0.00018 -0.00004 0.00078 -0.00037 -0.00041 -0.00020 0.00023 -0.00003 -0.00020 0.00032 -0.00012 0.00072 0.00092 -0.00163 0.00043 -0.00069 0.00027 -0.00001 -0.00021 0.00021 0.00104 -0.00051 -0.00052 -0.00007 0.00010 -0.00003 0.00007 -0.00004 -0.00003 -0.00001 0.00001 0.00006 -0.00003 0.00333 0.00336 -0.00294 -0.00291 -0.00001 -0.00002 0.00001 0.00000 0.00003 0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00001 -0.00002 -0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00004 0.00004 -0.00004 0.00004 0.00001 0.00001 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00001 0.00002 -0.00002 0.00003 0.00000 0.00001 0.00000 0.00002 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00003 -0.00003 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00122 0.00191 0.00194 -0.00083 0.00061 0.00477 0.00015 0.00114 0.00087 0.00125 0.00130 0.00170 0.00106 0.00046 0.00080 -0.00029 0.00192 0.00049 0.00156 -0.00038 0.00114 0.00197 0.00044 -0.00013 0.00219 0.00049 0.00074 -0.00049 -0.00094 0.00053 0.00042 -0.00074 0.00037 0.00037 -0.00106 0.00067 0.00039 0.00166 -0.00008 -0.00158 0.00201 -0.00159 -0.00042 0.00006 0.00026 -0.00033 -0.00007 0.00030 -0.00024 0.00026 -0.00024 -0.00002 -0.00024 0.00048 -0.00024 0.00077 0.00061 -0.00138 0.00021 -0.00051 0.00030 -0.00004 -0.00011 0.00014 -0.00026 0.00008 0.00017 -0.00019 -0.00016 0.00035 -0.00001 0.00002 0.00007 -0.00003 0.00103 0.00107 -0.00065 -0.00061 -0.00001 -0.00002 0.00003 0.00002 0.00003 0.00000 -0.00001 -0.00004 0.00003 -0.00001 0.00007 0.00003 -0.00002 -0.00002 -0.00002 -0.00002 0.00001 0.00001 0.00001 0.00000 -0.00006 0.00004 -0.00006 0.00005 0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00001 -0.00003 -0.00007 0.00002 -0.00003 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00004 -0.00002 0.00003 -0.00001 -0.00005 0.00004 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 3.47469 2.43945 2.44208 2.64402 2.47146 2.80613 2.76693 2.72615 2.68309 2.73043 2.69327 2.74611 2.69182 2.69376 2.64761 2.06456 2.64893 2.06726 2.63877 2.06586 2.68599 2.64619 2.06666 2.06417 2.68953 2.06928 2.06862 2.07073 2.16424 2.05684 2.06211 2.06373 2.15634 2.06311 2.07065 2.14995 2.06259 2.02916 2.09730 2.15672 2.12776 2.05056 2.10486 2.08713 2.13537 2.06068 2.11065 2.09494 2.07759 2.10604 2.05170 2.12544 2.06702 2.07284 2.14333 2.02297 2.05588 2.20434 2.09918 2.07502 2.10898 2.06190 2.13526 2.08602 2.10318 2.08955 2.09046 2.09347 2.09658 2.09314 0.00000 -3.14158 -3.14157 -0.00002 3.14136 -0.00021 -0.00002 3.14159 -0.00001 3.14157 3.14158 -0.00002 0.00001 -3.14159 -3.14158 0.00001 3.14159 -0.00003 -0.00001 3.14156 0.00000 3.14159 -3.14159 0.00000 -3.14159 0.00000 0.00000 3.14159 3.14157 0.00002 -0.00002 -3.14157 0.00000 3.14159 3.14159 0.00000 -3.14159 0.00000 0.00001 -3.14158 -3.14158 -0.00001 0.00003 -3.14158 0.00000 3.14159 -3.14159 0.00000 -0.00002 3.14157 3.14157 -0.00002 -3.14159 0.00000 0.00002 -3.14157 0.00000 3.14159 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001512 0.000327 0.008409 0.001827 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.611422e-05 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 2 3 4 4 5 6 6 6 7 7 8 8 9 10 10 11 11 12 12 13 15 15 16 17 17 18 14 5 5 9 14 13 7 9 10 8 11 14 15 12 13 19 17 20 16 21 16 18 22 23 18 24 25 1.8381 1.2899 1.2913 1.3996 1.3075 1.4824 1.4641 1.442 1.4194 1.4442 1.4245 1.4523 1.4239 1.4252 1.4006 1.0927 1.4007 1.0937 1.3956 1.0934 1.4208 1.3993 1.0934 1.0924 1.4221 1.0948 1.0943 -DE/DX = 0.0005|-DE/DX = 0.0012|-DE/DX = 0.0012|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0015|-DE/DX = 0.0002|-DE/DX = 0.0005|-DE/DX = 0.0005|-DE/DX = 0.0006|-DE/DX = 0.0008|-DE/DX = 0.0008|-DE/DX = 0.0005|-DE/DX = 0.0001|-DE/DX = 0.0005|-DE/DX = -0.0001|-DE/DX = 0.001|-DE/DX = 0.0002|-DE/DX = 0.0008|-DE/DX = -0.0002|-DE/DX = 0.0007|-DE/DX = 0.0011|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0011|-DE/DX = 0.0002|-DE/DX = 0.0003 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 9 2 2 3 7 7 9 6 6 8 7 7 14 4 4 6 6 6 13 7 7 17 9 9 16 5 5 10 1 1 4 8 8 18 12 12 13 11 11 18 15 15 17 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 15 15 15 16 16 16 17 17 17 18 18 18 14 3 13 13 9 10 10 8 11 11 14 15 15 6 12 12 13 19 19 17 20 20 16 21 21 10 16 16 4 8 8 18 22 22 13 23 23 18 24 24 17 25 25 118.6719 124.0554 117.818 118.1265 118.2857 123.5282 118.1861 118.7006 123.1442 118.1551 116.167 120.1714 123.6616 121.7965 117.5797 120.6238 119.5798 122.3328 118.0874 120.9352 120.0141 119.0507 120.6524 117.5675 121.7801 118.445 118.7375 122.8175 115.8634 117.7583 126.3783 120.2621 118.9194 120.8185 118.1404 122.3475 119.5121 120.5179 119.7174 119.7647 119.9583 120.1338 119.9079 -DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = 0.0005|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = -0.0004|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 14 14 9 9 2 2 3 3 9 9 10 10 7 7 10 10 7 7 9 9 6 6 11 11 6 6 8 8 7 7 15 15 7 7 14 14 4 4 6 6 6 6 19 19 7 7 20 20 9 9 21 21 5 5 10 10 8 8 22 22 11 11 24 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 17 17 17 9 9 14 14 13 13 13 13 7 7 7 7 9 9 9 9 10 10 10 10 8 8 8 8 11 11 11 11 14 14 14 14 15 15 15 15 12 12 12 12 13 13 13 13 17 17 17 17 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 6 12 1 8 10 16 10 16 8 11 8 11 4 12 4 12 13 19 13 19 14 15 14 15 17 20 17 20 1 4 1 4 18 22 18 22 16 21 16 21 5 16 5 16 18 24 18 24 13 23 13 23 12 23 12 23 17 25 17 25 15 25 15 0.0008 -180.0003 -180.0028 0.0005 179.9281 -0.0736 0.0365 180.0348 0.0 180.0 179.9974 -0.0025 -0.001 -179.9999 -179.9986 0.0025 179.998 -0.0006 -0.0045 179.9968 0.0012 180.0011 -179.9989 0.001 -180.0007 -0.0003 -0.0006 179.9998 180.0019 -0.0015 0.002 -180.0014 -0.0006 179.9998 179.9993 -0.0003 -179.9987 0.0008 0.0001 -180.0003 -179.9978 0.004 0.001 -179.9973 -0.0003 180.0 -180.0007 -0.0004 -0.0009 179.9965 179.9996 -0.0031 -179.9995 0.0031 -0.0012 -179.9986 -0.0003 180.0 179.9993 -0.0004 0.0007 -179.9996 -179.9996 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 251.60429999999985 AuxInfo=1/0/N:17,18,11,15,16,12,10,13,7,8,6,9,14,1,4,5,2,3/E:(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,17.1,18.1/rA:25ClO1O1N2NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;s2s3;;s6;s7;s4s6;s6;s7;s9;s5s10;s1s4s8;s8;s12s13;s11;s15s17;s10;s11;s12;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.857106 0.000000 8.630584 2.163641 0.000000 2.597524 6.309263 6.335903 0.000000 8.116755 1.218957 1.221214 5.665231 0.000000 4.506643 4.736193 4.136037 2.470411 3.775778 0.000000 4.027209 6.056965 5.101713 2.862496 4.997007 1.457622 0.000000 2.727827 7.213608 6.460151 2.460701 6.236879 2.478021 1.419482 0.000000 3.917443 4.940184 4.946477 1.406821 4.259345 1.423372 2.479218 2.828652 0.000000 5.915208 3.561459 2.724677 3.738362 2.476767 1.412051 2.520252 3.790371 2.435481 0.000000 5.169454 6.462066 5.056447 4.278618 5.288499 2.516579 1.416629 2.441996 3.792155 2.978889 0.000000 5.008286 4.113571 4.722966 2.418469 3.757783 2.475026 3.793194 4.249867 1.421811 2.825027 4.989569 0.000000 6.648223 2.313638 2.311120 4.185935 1.479559 2.423668 3.778431 4.900250 2.779823 1.389366 4.367110 2.413773 0.000000 1.724860 7.229160 6.909133 1.313307 6.430667 2.781826 2.449806 1.456107 2.339468 4.191095 3.751387 3.616190 4.975850 0.000000 3.056479 8.488438 7.525277 3.745824 7.448700 3.777756 2.453788 1.415090 4.243565 4.972319 2.809193 5.664439 6.188039 2.526241 0.000000 6.277347 2.736776 3.583942 3.683789 2.495823 2.837874 4.294455 5.101182 2.422539 2.453027 5.220046 1.378026 1.418491 4.759936 6.493704 0.000000 5.331049 7.835586 6.343671 5.098817 6.652369 3.777209 2.430787 2.803646 4.909380 4.362130 1.383819 6.208323 5.749583 4.258394 2.423334 6.558487 0.000000 4.438591 8.754945 7.474821 4.885696 7.622692 4.274837 2.817628 2.425342 5.093749 5.197319 2.426909 6.494806 6.537562 3.779591 1.383688 7.109016 1.411953 0.000000 6.590202 3.892177 2.410548 4.645356 2.683202 2.183198 2.770998 4.177165 3.439401 1.098516 2.664934 3.923284 2.158290 4.880521 5.143039 3.443839 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.72700 -18.80422 -18.80294 -14.22852 -14.02939 -10.01667 -9.97933 -9.97661 -9.95747 -9.95620 -9.95574 -9.94810 -9.94225 -9.93873 -9.93743 -9.93723 -9.93659 -9.93582 -9.20820 -7.03335 -7.02065 -7.01912 -1.17981 -1.00961 -0.91813 -0.83855 -0.82361 -0.80912 -0.75412 -0.74047 -0.72374 -0.69923 -0.65585 -0.61402 -0.60833 -0.56933 -0.56272 -0.52853 -0.50997 -0.50980 -0.49704 -0.48212 -0.46173 -0.45307 -0.43588 -0.42722 -0.42343 -0.41948 -0.41516 -0.41110 -0.38549 -0.36581 -0.36001 -0.35789 -0.34257 -0.33517 -0.30584 -0.29433 -0.29213 -0.28270 -0.27095 -0.26737 -0.25019 -0.24557 -0.24041 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24 H 1S 2S 25 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 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 0.74383 1.22401 0.97484 1.00897 1.09585 0.90476 1.79031 1.79701 1.80129 0.22762 0.22710 0.22744 0.77217 0.85802 0.90457 0.65387 0.79727 0.93793 1.13260 0.85893 0.98263 0.90571 1.05510 1.25145 1.04326 0.23987 0.35540 0.35230 1.13259 0.85894 0.98192 0.90495 1.37844 0.92501 1.04747 0.43332 0.16698 0.35526 1.15970 0.83031 0.88161 0.74894 0.92218 1.16489 0.85325 -0.16484 0.25738 0.27320 1.15949 0.83052 0.90047 0.56085 1.01685 0.98445 0.98389 0.15150 0.08545 0.29404 1.17427 0.81371 0.75107 0.43701 0.92473 0.92185 0.78864 -0.17449 -0.23078 0.22220 1.17431 0.81372 0.75494 0.43815 0.91624 0.93461 0.77033 -0.21134 -0.11391 0.21025 1.17428 0.81379 0.75038 0.43520 0.93940 0.89430 0.80011 -0.21131 -0.21193 0.21210 1.17437 0.81379 0.76482 0.41297 0.88934 0.91169 0.78389 0.02158 0.10490 0.21422 1.17431 0.81389 0.74766 0.60717 0.91873 0.96904 0.74938 0.14516 0.18756 0.21004 1.17432 0.81398 0.75176 0.54273 0.95179 0.92204 0.76280 0.13024 0.07561 0.23048 1.17437 0.81398 0.75527 0.54831 0.91498 0.96082 0.74830 -0.00597 0.15009 0.21972 1.17435 0.81383 0.76390 0.39108 0.83030 0.91473 0.84461 -0.08550 -0.22030 0.22683 1.17435 0.81387 0.75439 0.68117 0.86346 0.90287 0.80685 0.10222 0.22510 0.23898 1.17435 0.81396 0.75359 0.55973 0.93804 0.94262 0.74664 0.11727 0.08650 0.22845 1.17435 0.81400 0.75247 0.58878 0.97225 0.90943 0.74677 0.14594 0.07638 0.21634 1.17440 0.81406 0.75685 0.53348 0.92368 0.95383 0.73823 -0.02373 0.15077 0.22960 1.17438 0.81410 0.75685 0.52939 0.94283 0.93042 0.74853 0.11282 -0.01190 0.23180 0.50740 0.22008 0.51857 0.24408 0.50938 0.21352 0.51158 0.23105 0.50533 0.20458 0.51628 0.24108 0.51664 0.24000 -4.3033 1.6240 -0.0009 4.5995 -119.6643 -107.3056 -110.9180 -17.5557 0.0010 -0.0083 -7.0350 5.3237 1.7113 -17.5557 0.0010 -0.0083 -93.8257 76.4024 0.0144 16.9574 2.8588 0.0091 37.6331 13.8525 -0.0170 -0.0176 -5455.4581 -1859.6122 -115.2982 -399.5236 -0.0830 -343.0201 -0.0402 -0.1839 0.0314 -1151.7584 -875.3808 -358.0266 -0.0994 -0.0763 -34.1178 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 251.60429999999985 AuxInfo=1/0/N:17,18,11,15,16,12,10,13,7,8,6,9,14,1,4,5,2,3/E:(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,17.1,18.1/rA:25ClO1O1N2NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;s2s3;;s6;s7;s4s6;s6;s7;s9;s5s10;s1s4s8;s8;s12s13;s11;s15s17;s10;s11;s12;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.013749 0.000000 8.791864 2.279608 0.000000 2.680466 6.367769 6.394823 0.000000 8.228120 1.289890 1.291263 5.673393 0.000000 4.625674 4.812083 4.179126 2.482962 3.784440 0.000000 4.149321 6.146358 5.144011 2.874993 5.017818 1.464118 0.000000 2.823850 7.312270 6.526565 2.463978 6.272738 2.502062 1.444216 0.000000 4.004843 5.008950 5.014009 1.399598 4.274804 1.442011 2.494788 2.841003 0.000000 6.039671 3.633031 2.759850 3.752120 2.477361 1.419365 2.540458 3.828289 2.455097 0.000000 5.284044 6.587296 5.114283 4.298329 5.342744 2.540396 1.424531 2.461015 3.824599 3.026975 0.000000 5.083185 4.163923 4.796196 2.416039 3.767839 2.490889 3.810387 4.265489 1.425235 2.838550 5.027883 0.000000 6.756341 2.376143 2.381115 4.191078 1.482420 2.437022 3.803953 4.936174 2.792385 1.400634 4.425540 2.415863 0.000000 1.838078 7.291703 6.958560 1.307514 6.437425 2.787838 2.458602 1.452275 2.329056 4.203298 3.761739 3.609601 4.981272 0.000000 3.128883 8.603862 7.600884 3.756379 7.500100 3.810899 2.486017 1.423892 4.264556 5.023624 2.832138 5.688526 6.238404 2.535541 0.000000 6.382677 2.769454 3.658209 3.703202 2.498282 2.871569 4.334228 5.145925 2.450907 2.477362 5.285588 1.395553 1.420762 4.777631 6.549373 0.000000 5.435646 7.979661 6.418148 5.126254 6.726005 3.816522 2.458227 2.826985 4.951318 4.426877 1.400735 6.256819 5.824196 4.277527 2.442866 6.637712 0.000000 4.524878 8.894062 7.556655 4.911753 7.693630 4.318541 2.855185 2.448176 5.132396 5.263209 2.451005 6.538260 6.608217 3.801597 1.399262 7.184441 1.422079 0.000000 6.749685 3.924503 2.378170 4.676501 2.643072 2.206236 2.828131 4.255189 3.467479 1.092670 2.762656 3.929619 2.144018 4.922806 5.242938 3.444798 4.113843 5.188635 0.000000 6.272679 6.010768 4.289007 4.964361 4.727670 2.786105 2.187260 3.459596 4.211860 2.718046 1.093691 5.205653 4.076611 4.642793 3.925608 5.169296 2.155462 3.435258 2.086314 0.000000 5.054349 4.855474 5.784367 2.593474 4.672904 3.462859 4.655173 4.846288 2.160841 3.931169 5.959589 1.093407 3.426350 3.897794 6.237462 2.179535 7.112155 7.234341 5.022715 6.229451 0.000000 2.647507 9.486561 8.613146 4.075746 8.433475 4.675203 3.469727 2.174566 4.872941 5.971413 3.925469 6.264269 7.110556 2.769077 1.093398 7.267293 3.440961 2.172810 6.276463 5.018988 6.658678 0.000000 7.267535 2.424146 3.976979 4.598482 2.694343 3.963195 5.426333 6.214838 3.456012 3.451759 6.350414 2.184539 2.177365 5.754523 7.625398 1.092380 7.714014 8.276809 4.317938 6.169038 2.555896 8.315241 0.000000 6.494601 8.484516 6.708204 6.197409 7.202166 4.700881 3.446745 3.921737 5.932868 5.083178 2.163539 7.182485 6.477643 5.372170 3.431549 7.429950 1.094758 2.183244 4.560132 2.474514 8.087073 4.343696 8.481657 0.000000 5.113612 9.960516 8.548827 5.881340 8.746021 5.412811 3.949401 3.441598 6.197383 6.335413 3.438321 7.610962 7.691269 4.696698 2.166270 8.278162 2.184386 1.094271 6.200109 4.330769 8.274827 2.508791 9.370498 2.511172 0.000000 0.7105340 0.2317912 0.1747757 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= 194 194 194 194 194 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 8001 NPrTT= 41439 LenC2= 7057 LenP2D= 23594. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 3.51D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 192 194 194 194 194 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1218.10464348458 -1218.08024744531 0.024396039278 -1218.42367754284 -0.343430097536 -1218.42772671947 -0.004049176634 -1218.46263447505 -0.034907755575 -1218.46613632119 -0.003501846138 -1218.46695664980 -0.000820328612 -1218.46720602475 -0.000249374952 -1218.46721285907 -0.000006834314 -1218.46721555789 -0.000002698822 -1218.46730799137 -0.000092433486 -1218.46730819544 -0.000000204066 -1218.46730804566 0.000000149782 -1218.46730830846 -0.000000262803 -1218.46730832770 -0.000000019239 -1218.46730833149 -0.000000003794 -1218.46730833161 -0.000000000118 -1218.46730833159 0.000000000025 -1218.46730833159 -0.000000000003 -1218.46730833 19 1.214640346863e+03 -5.455353343586e+03 1.724944498932e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522804. IVT= 143436 IEndB= 143436 NGot= 939524096 MDV= 729183905 LenX= 729183905 LenY= 729142660 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.69303710e+00 6.38943760e-01 -3.36326334e-04 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 17 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 -0.036354898 -0.027283919 0.000002247 0.081294598 -0.053474922 -0.000085623 -0.006287140 0.095824852 0.000082590 0.008067787 -0.000513391 0.000004053 -0.061888810 -0.033007539 0.000013750 -0.000369343 0.004414418 -0.000003480 0.011310349 0.002670271 0.000002303 -0.003641727 -0.009885204 0.000003982 -0.011054412 -0.012749228 0.000007991 -0.001703579 0.012741696 -0.000001421 0.010379116 0.000062622 0.000000734 -0.010393933 -0.007888340 -0.000002713 -0.007337114 -0.009736327 -0.000002355 0.030095607 0.022658349 -0.000013479 -0.007761927 -0.008425303 0.000007670 0.019908171 0.001700934 -0.000007225 -0.004661897 0.012136410 -0.000006094 -0.007483418 0.008740789 -0.000001509 0.003975861 -0.004563894 0.000000568 -0.000447771 0.002097507 -0.000000952 -0.001647024 0.001256055 0.000002283 0.000282209 -0.001792005 -0.000003993 -0.001695014 0.001763091 -0.000001492 0.000417183 0.002390605 0.000002385 -0.003002874 0.000862473 -0.000000219 0.095824852 0.019733305 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1218.48608740439 -1218.48620440210 -0.000116997710 -1218.48617181915 0.000032582951 -1218.48623417790 -0.000062358755 -1218.48624173529 -0.000007557389 -1218.48624406285 -0.000002327560 -1218.48624419658 -0.000000133730 -1218.48624420861 -0.000000012034 -1218.48624421159 -0.000000002980 -1218.48624421166 -0.000000000062 -1218.48624421169 -0.000000000035 -1218.48624421167 0.000000000025 -1218.48624421 12 1.213709222786e+03 -5.419937862785e+03 1.707862830295e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522804. IVT= 143436 IEndB= 143436 NGot= 939524096 MDV= 729183905 LenX= 729183905 LenY= 729142660 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.719073 -18.809086 -18.808462 -14.219801 -14.037401 -10.024431 -9.989430 -9.984802 -9.965823 -9.964395 -9.964201 -9.954266 -9.949250 -9.945330 -9.943669 -9.943301 -9.943180 -9.942258 -9.198048 -7.023585 -7.010629 -7.009502 -1.119042 -0.963495 -0.920192 -0.832404 -0.820767 -0.790886 -0.753463 -0.740289 -0.723617 -0.700654 -0.660322 -0.617735 -0.610218 -0.573905 -0.565108 -0.529701 -0.513092 -0.494508 -0.482475 -0.478018 -0.465464 -0.450357 -0.433845 -0.427179 -0.421015 -0.418575 -0.416677 -0.412667 -0.385738 -0.364206 -0.363008 -0.355276 -0.347507 -0.337226 -0.302829 -0.295497 -0.285681 -0.276891 -0.271883 -0.265664 -0.250264 -0.248301 -0.244857 -0.242319 -0.149920 -0.109851 -0.104072 -0.063128 -0.041349 -0.035278 -0.007801 0.045836 0.052895 0.073634 0.093763 0.102393 0.112082 0.116654 0.121523 0.124938 0.136427 0.155172 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 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 0.74385 1.22399 0.97511 1.00944 1.09508 0.91237 1.78978 1.79585 1.80148 0.22827 0.22772 0.22782 0.75793 0.83671 0.90248 0.70304 0.81946 0.96183 1.13276 0.85882 0.99201 0.92971 1.01983 1.22936 1.03610 0.25955 0.37230 0.36881 1.13276 0.85883 0.99124 0.92854 1.37208 0.87307 1.04208 0.45219 0.18408 0.37203 1.15967 0.83034 0.88083 0.74323 0.92676 1.16468 0.85793 -0.17005 0.24586 0.27448 1.15966 0.83046 0.89420 0.64797 0.99032 0.95798 0.96152 0.14326 0.08170 0.31315 1.17430 0.81373 0.74985 0.46030 0.92004 0.91402 0.78469 -0.18194 -0.22841 0.22361 1.17435 0.81375 0.75352 0.46254 0.90661 0.92778 0.76767 -0.21516 -0.11217 0.21355 1.17431 0.81382 0.75036 0.44909 0.93316 0.88771 0.79822 -0.22110 -0.24719 0.21680 1.17438 0.81381 0.76480 0.41682 0.88734 0.90625 0.78440 0.02196 0.10958 0.21596 1.17432 0.81390 0.74867 0.61192 0.91141 0.97092 0.74686 0.14121 0.18850 0.21000 1.17435 0.81400 0.75147 0.55678 0.94582 0.91698 0.75937 0.12999 0.07353 0.23302 1.17439 0.81399 0.75553 0.55897 0.90957 0.95975 0.74380 -0.01383 0.15015 0.22177 1.17438 0.81387 0.76487 0.39243 0.82129 0.91239 0.84119 -0.10682 -0.22440 0.22568 1.17445 0.81388 0.74809 0.73099 0.84282 0.88018 0.79368 0.12845 0.20916 0.23125 1.17438 0.81397 0.75447 0.57412 0.93365 0.93829 0.73986 0.11915 0.09743 0.22702 1.17437 0.81401 0.75345 0.59578 0.97000 0.90501 0.74297 0.14705 0.08043 0.21531 1.17443 0.81408 0.75758 0.54055 0.91590 0.95043 0.73311 -0.02425 0.14689 0.23196 1.17441 0.81412 0.75688 0.54034 0.93984 0.92275 0.74407 0.10901 -0.00760 0.23447 0.50772 0.21169 0.51679 0.24322 0.50960 0.21196 0.50991 0.22777 0.50569 0.19952 0.51446 0.24418 0.51429 0.24317 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 Cl O O N N C C C C C C C C C C C C C H H H H H H H -0.012204 -0.199248 -0.206894 0.086278 0.019763 0.369798 0.307555 0.444827 -0.095303 -0.517705 -0.355294 -0.274089 0.385126 -0.552955 -0.372342 -0.398393 -0.240670 -0.228293 0.280591 0.239998 0.278440 0.262322 0.294792 0.241355 0.242546 0.00000 -1.68729852e+00 7.15606531e-01 -1.01554723e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.2887 1.8189 -0.0026 4.6585 -122.9425 -107.3699 -111.5613 -19.9881 -0.0101 -0.0028 -8.9846 6.5880 2.3965 -19.9881 -0.0101 -0.0028 -100.8264 81.2887 0.0099 19.3780 7.3811 -0.0638 37.7209 14.4637 -0.0050 -0.0040 -5661.6641 -1903.0806 -116.4102 -453.2462 -0.4858 -368.4481 0.0285 -0.2096 0.0631 -1194.0422 -904.0043 -368.2263 -0.0271 -0.0577 -38.9702 0 -1218.4862442 4.351E-9 3.544E-4 -6.6798067,4.8980307,1.781776,-14.8606831,-0.0075179,-0.0021083 C01 [X(C13H7Cl1N2O2)] -1.6872985 0.7156065 -0.0010155 @ -0.000440633 -0.000245273 0.000001539 0.001087560 -0.000488948 -0.000085280 0.000094469 0.001156340 -0.000083934 0.000691294 -0.000100629 -0.000000218 0.000109198 0.000113880 0.000241459 -0.000022094 0.000118405 0.000000142 0.000242745 0.000017989 0.000001028 0.000440853 0.000128886 0.000001061 -0.000731170 -0.000105019 0.000002749 -0.000155360 0.000331747 -0.000007388 0.000758889 0.000136818 -0.000000607 -0.000623010 -0.000781301 0.000003301 -0.000359632 -0.000095511 -0.000064812 -0.000192313 -0.000732601 -0.000004734 -0.000271340 -0.000781270 0.000000943 0.000361794 -0.000252201 -0.000005253 0.000015387 0.000900612 -0.000000686 -0.000707677 0.000351099 0.000000275 0.000023923 -0.000135272 0.000000197 0.000099263 0.000135957 0.000000588 0.000011786 0.000155964 0.000000717 -0.000102343 -0.000132948 -0.000000254 -0.000034778 0.000003858 -0.000000857 -0.000025673 0.000193239 -0.000000002 -0.000271137 0.000106178 0.000000028 251.60429999999985 AuxInfo=1/0/N:17,18,11,15,16,12,10,13,7,8,6,9,14,1,4,5,2,3/E:(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,17.1,18.1/rA:25ClO1O1N2NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;s2s3;;s6;s7;s4s6;s6;s7;s9;s5s10;s1s4s8;s8;s12s13;s11;s15s17;s10;s11;s12;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000283702 EM64L-G09RevD.01 27-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C13H7ClN2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 251.60429999999985 0 1 AuxInfo=1/0/N:17,18,11,15,16,12,10,13,7,8,6,9,14,1,4,5,2,3/E:(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,17.1,18.1/rA:25ClO1O1N2NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;s2s3;;s6;s7;s4s6;s6;s7;s9;s5s10;s1s4s8;s8;s12s13;s11;s15s17;s10;s11;s12;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27953.inp" -scrdir="/scratch/" chk=000283702-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 000283702 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 35 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.001201 0.000356 0.009030 0.002396 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.669175e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1279.8795116140 202 472 202 66 66 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 25 25 25 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 0 251.60429999999985 AuxInfo=1/0/N:17,18,11,15,16,12,10,13,7,8,6,9,14,1,4,5,2,3/E:(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,17.1,18.1/rA:25ClO1O1N2NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;s2s3;;s6;s7;s4s6;s6;s7;s9;s5s10;s1s4s8;s8;s12s13;s11;s15s17;s10;s11;s12;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.013750 0.000000 8.791865 2.279608 0.000000 2.680467 6.367769 6.394823 0.000000 8.228121 1.289890 1.291263 5.673392 0.000000 4.625674 4.812083 4.179126 2.482962 3.784439 0.000000 4.149322 6.146359 5.144011 2.874993 5.017818 1.464118 0.000000 2.823850 7.312270 6.526565 2.463977 6.272737 2.502062 1.444217 0.000000 4.004844 5.008951 5.014009 1.399598 4.274804 1.442012 2.494788 2.841003 0.000000 6.039672 3.633031 2.759850 3.752120 2.477360 1.419365 2.540458 3.828289 2.455097 0.000000 5.284045 6.587296 5.114282 4.298328 5.342743 2.540395 1.424530 2.461015 3.824598 3.026975 0.000000 5.083186 4.163923 4.796196 2.416039 3.767838 2.490890 3.810388 4.265489 1.425235 2.838551 5.027883 0.000000 6.756341 2.376144 2.381116 4.191077 1.482420 2.437022 3.803953 4.936174 2.792384 1.400634 4.425539 2.415862 0.000000 1.838078 7.291704 6.958560 1.307514 6.437425 2.787838 2.458602 1.452274 2.329056 4.203298 3.761739 3.609602 4.981271 0.000000 3.128883 8.603863 7.600884 3.756379 7.500100 3.810899 2.486017 1.423892 4.264556 5.023624 2.832138 5.688526 6.238404 2.535541 0.000000 6.382678 2.769454 3.658210 3.703202 2.498282 2.871570 4.334229 5.145925 2.450908 2.477363 5.285588 1.395552 1.420762 4.777631 6.549374 0.000000 5.435647 7.979661 6.418148 5.126254 6.726005 3.816521 2.458226 2.826986 4.951317 4.426878 1.400736 6.256819 5.824196 4.277527 2.442867 6.637712 0.000000 4.524878 8.894062 7.556655 4.911752 7.693629 4.318540 2.855184 2.448176 5.132395 5.263208 2.451005 6.538260 6.608216 3.801596 1.399262 7.184441 1.422079 0.000000 6.749686 3.924504 2.378170 4.676500 2.643072 2.206236 2.828131 4.255189 3.467479 1.092670 2.762655 3.929619 2.144018 4.922806 5.242938 3.444798 4.113842 5.188634 0.000000 6.272679 6.010768 4.289007 4.964361 4.727669 2.786104 2.187260 3.459596 4.211860 2.718045 1.093691 5.205653 4.076611 4.642793 3.925608 5.169296 2.155463 3.435258 2.086313 0.000000 5.054349 4.855475 5.784368 2.593474 4.672904 3.462860 4.655174 4.846288 2.160841 3.931170 5.959589 1.093407 3.426350 3.897794 6.237462 2.179536 7.112155 7.234340 5.022715 6.229451 0.000000 2.647507 9.486562 8.613147 4.075746 8.433475 4.675203 3.469727 2.174566 4.872941 5.971413 3.925469 6.264269 7.110556 2.769077 1.093398 7.267294 3.440961 2.172810 6.276462 5.018989 6.658678 0.000000 7.267535 2.424146 3.976979 4.598482 2.694343 3.963196 5.426334 6.214838 3.456013 3.451759 6.350414 2.184538 2.177366 5.754523 7.625399 1.092380 7.714014 8.276809 4.317939 6.169038 2.555897 8.315241 0.000000 6.494601 8.484517 6.708204 6.197409 7.202166 4.700881 3.446744 3.921737 5.932868 5.083178 2.163539 7.182485 6.477643 5.372170 3.431549 7.429951 1.094758 2.183243 4.560131 2.474515 8.087074 4.343696 8.481657 0.000000 5.113612 9.960517 8.548827 5.881340 8.746020 5.412810 3.949400 3.441598 6.197383 6.335413 3.438322 7.610962 7.691268 4.696697 2.166269 8.278162 2.184386 1.094271 6.200108 4.330770 8.274827 2.508790 9.370498 2.511172 0.000000 C13H7ClN2O2 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 0 251.60429999999985 AuxInfo=1/0/N:17,18,11,15,16,12,10,13,7,8,6,9,14,1,4,5,2,3/E:(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,17.1,18.1/rA:25ClO1O1N2NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;s2s3;;s6;s7;s4s6;s6;s7;s9;s5s10;s1s4s8;s8;s12s13;s11;s15s17;s10;s11;s12;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.7105340 0.2317912 0.1747757 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= 8001 NPrTT= 41439 LenC2= 7057 LenP2D= 23594. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 3.51D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 193 194 194 194 194 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1218.11945625118 -1218.01879124258 0.100665008604 -1218.43272294923 -0.413931706656 -1218.42066982192 0.012053127311 -1218.42750573470 -0.006835912779 -1218.47146135354 -0.043955618838 -1218.48398328598 -0.012521932442 -1218.48602815954 -0.002044873564 -1218.48608346075 -0.000055301205 -1218.48609227284 -0.000008812089 -1218.48627177034 -0.000179497500 -1218.48627105875 0.000000711590 -1218.48627197330 -0.000000914551 -1218.48627187770 0.000000095602 -1218.48627215146 -0.000000273758 -1218.48627224087 -0.000000089415 -1218.48627224121 -0.000000000334 -1218.48627224121 -0.000000000003 -1218.48627224121 -0.000000000005 -1218.48627224 19 1.213709284052e+03 -5.419937931960e+03 1.707862864052e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=214523132. IVT= 143764 IEndB= 143764 NGot= 939524096 MDV= 729183577 LenX= 729183577 LenY= 729142332 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= 20503 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 939523640 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=214387049. 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 1.15D-14 1.28D-09 XBig12= 1.13D+03 2.07D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 1.15D-14 1.28D-09 XBig12= 4.33D+02 4.92D+00. 75 vectors produced by pass 2 Test12= 1.15D-14 1.28D-09 XBig12= 1.63D+00 1.92D-01. 75 vectors produced by pass 3 Test12= 1.15D-14 1.28D-09 XBig12= 2.18D-03 4.92D-03. 72 vectors produced by pass 4 Test12= 1.15D-14 1.28D-09 XBig12= 5.12D-07 8.50D-05. 25 vectors produced by pass 5 Test12= 1.15D-14 1.28D-09 XBig12= 4.74D-11 5.64D-07. 2 vectors produced by pass 6 Test12= 1.15D-14 1.28D-09 XBig12= 1.11D-14 1.25D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 399 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 191.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 305.990 17.182 206.072 0.024 0.016 61.843 664.602 47.102 510.254 0.065 0.060 92.713 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1549.700S 2018-03-27T03:40:34.000+02:00 -100.71906 -18.80910 -18.80846 -14.21981 -14.03740 -10.02443 -9.98943 -9.98480 -9.96582 -9.96439 -9.96420 -9.95426 -9.94925 -9.94533 -9.94367 -9.94330 -9.94317 -9.94226 -9.19804 -7.02357 -7.01062 -7.00949 -1.11904 -0.96350 -0.92019 -0.83240 -0.82077 -0.79088 -0.75346 -0.74029 -0.72362 -0.70065 -0.66032 -0.61773 -0.61022 -0.57390 -0.56511 -0.52970 -0.51309 -0.49451 -0.48248 -0.47802 -0.46546 -0.45036 -0.43385 -0.42718 -0.42101 -0.41857 -0.41668 -0.41267 -0.38574 -0.36421 -0.36301 -0.35528 -0.34751 -0.33723 -0.30283 -0.29550 -0.28569 -0.27689 -0.27188 -0.26567 -0.25026 -0.24830 -0.24486 -0.24232 -0.14992 -0.10985 -0.10407 -0.06313 -0.04135 -0.03528 -0.00780 0.04584 0.05290 0.07363 0.09376 0.10240 0.11208 0.11666 0.12152 0.12493 0.13643 0.15516 0.16087 0.16639 0.17622 0.18593 0.18784 0.19929 0.21068 0.22317 0.22579 0.23966 0.25255 0.25754 0.26088 0.26452 0.26695 0.27174 0.28595 0.28820 0.30276 0.31160 0.31794 0.33015 0.33640 0.34174 0.34415 0.34458 0.35374 0.36495 0.36536 0.36706 0.37480 0.37507 0.38892 0.40126 0.40654 0.41119 0.42635 0.43138 0.44037 0.45295 0.47794 0.49099 0.49902 0.49990 0.50892 0.53207 0.53981 0.54778 0.56225 0.56599 0.57971 0.59141 0.60698 0.61304 0.62965 0.65546 0.65775 0.66139 0.67527 0.67668 0.68633 0.70700 0.70833 0.72785 0.75124 0.77206 0.80249 0.81286 0.82947 0.87282 0.89458 0.89762 0.92395 0.93636 0.95437 0.97221 0.98856 0.99500 1.00192 1.05494 1.06354 1.09868 1.12800 1.14707 1.16577 1.19898 1.21218 1.23466 1.25667 1.35457 1.37586 1.40854 1.46671 1.48265 1.54618 1.74835 5.86431 5.90017 5.92221 8.84552 22.21090 22.42211 22.47408 22.53451 22.54978 22.56091 22.60265 22.63362 22.65716 22.68702 22.71553 22.73463 22.76854 31.33659 31.52723 41.44109 41.55089 217.75335 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 Cl O O N N C C C C C C C C C C C C C H H H H H H H -0.012225 -0.199221 -0.206902 0.086300 0.019785 0.369858 0.307529 0.444661 -0.095215 -0.517608 -0.355230 -0.274073 0.384868 -0.552970 -0.372239 -0.398376 -0.240649 -0.228322 0.280569 0.239985 0.278439 0.262319 0.294812 0.241349 0.242555 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl O O N N C C C C C C C C C C C C C -0.012225 -0.199221 -0.206902 0.086300 0.019785 0.369858 0.307529 0.444661 -0.095215 -0.237038 -0.115246 0.004366 0.384868 -0.552970 -0.109920 -0.103564 0.000700 0.014234 0.00000 1.57821250e+00 9.32108741e-01 1.01518775e-03 3.05990419e+02 1.71819907e+01 2.06071545e+02 2.39666139e-02 1.55257073e-02 6.18432542e+01 -16.8506 -8.0588 -6.7877 -0.0022 -0.0020 -0.0020 42.1306 52.3536 88.0320 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 42.0725 52.3498 88.0160 128.7479 131.2003 167.8897 206.1030 243.2919 255.0697 290.5995 344.6675 388.9133 416.8876 438.0225 439.4082 463.2460 505.7445 515.7199 564.1837 565.8642 619.8525 630.1209 635.3363 697.2021 711.3684 742.5032 744.0701 772.5769 779.6688 796.6280 865.9972 866.6579 888.9459 929.0806 935.9280 973.4377 1002.4734 1004.9547 1015.8913 1043.1326 1089.5374 1108.5547 1138.1101 1183.5113 1199.5131 1217.3393 1241.4410 1265.1222 1294.8981 1309.3390 1372.1107 1378.6598 1400.9175 1427.7611 1440.4099 1451.3280 1477.7767 1527.0847 1572.8425 1578.4941 1617.8367 1625.2513 3143.6731 3156.7116 3168.4271 3171.5360 3179.5857 3182.0151 3193.7719 11.8390 10.9736 4.4640 4.8018 9.6653 8.1864 11.2103 4.6704 9.7656 10.9839 7.0266 9.6554 3.3844 3.4205 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