Gaussian 09 GINC-KIMIK2071 CBGUSER 000278044 EM64L-G09RevD.01 25-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 271.05789999999985 0 1 AuxInfo=1/0/N:17,13,14,11,12,18,7,6,9,16,15,8,10,2,1,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1/rA:26ClClO1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;s6;s4s6;s7;s3s4s9;s6;s8;s7;s9;s5s12;s1s11s15;s13;s2s14s17;s4;s11;s12;s13;s14;s17;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17783.inp" -scrdir="/scratch/" chk=000278044.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 000278044 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 35 35 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 34.9688527 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 1.0078250 3 3 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 2 3 4 4 4 5 5 5 6 6 6 7 7 8 9 9 11 11 12 12 13 13 14 14 15 17 17 16 18 10 8 10 19 15 25 26 7 8 11 9 13 12 10 14 16 20 15 21 17 22 18 23 16 18 24 1.7195 1.7213 1.216 1.4052 1.4302 1.0251 1.3801 1.0039 1.0059 1.4551 1.4242 1.4113 1.4122 1.4178 1.407 1.4736 1.4101 1.3806 1.096 1.4068 1.0856 1.3858 1.0911 1.3862 1.0959 1.4307 1.4074 1.092 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 8 8 10 15 15 25 7 7 8 6 6 9 4 4 6 7 7 10 3 3 4 6 6 16 8 8 15 7 7 17 9 9 18 5 5 12 1 1 11 13 13 18 2 2 14 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 15 15 15 16 16 16 17 17 17 18 18 18 10 19 19 25 26 26 8 11 11 9 13 13 6 12 12 10 14 14 4 9 9 16 20 20 15 21 21 17 22 22 18 23 23 12 16 16 11 15 15 18 24 24 14 17 17 123.7085 119.2769 117.0146 120.9097 121.9731 117.0263 119.9251 122.3939 117.681 119.5495 122.0493 118.4012 119.3467 119.024 121.6293 121.3878 120.9047 117.7076 116.8196 127.0981 116.0823 121.1302 119.2873 119.5825 119.8361 120.1298 120.034 120.9784 119.4406 119.581 118.863 119.549 121.588 120.4761 121.1102 118.4128 119.2472 119.4422 121.3106 119.313 120.7981 119.8889 119.5978 118.8624 121.5398 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 10 10 19 19 8 8 19 19 25 25 26 26 8 8 11 11 7 7 11 11 7 7 8 8 6 6 13 13 6 6 9 9 4 4 6 6 7 7 14 14 7 7 10 10 6 6 20 20 8 8 21 21 7 7 22 22 9 9 23 23 5 5 12 12 13 13 24 24 4 4 4 4 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 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 8 8 8 8 10 10 10 10 15 15 15 15 7 7 7 7 8 8 8 8 11 11 11 11 9 9 9 9 13 13 13 13 12 12 12 12 10 10 10 10 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 16 16 16 16 18 18 18 18 6 12 6 12 3 9 3 9 12 16 12 16 9 13 9 13 4 12 4 12 16 20 16 20 10 14 10 14 17 22 17 22 15 21 15 21 3 4 3 4 18 23 18 23 1 15 1 15 5 16 5 16 18 24 18 24 2 17 2 17 1 11 1 11 2 14 2 14 -0.0027 -179.9722 -179.9707 0.0599 -179.9865 -0.004 -0.0179 179.9646 1.971 -178.3953 178.4017 -1.9647 -0.0113 179.9906 179.9913 -0.0069 0.0104 179.9791 -179.992 -0.0234 -179.9899 -0.0099 0.0126 179.9926 0.0045 -179.9978 -179.9973 0.0004 179.9971 -0.0074 -0.0011 179.9945 -179.9515 -0.0685 0.0798 179.9628 179.9835 0.003 -0.0143 -179.9948 0.0013 179.999 179.999 -0.0032 179.9652 -0.0584 -0.0147 179.9617 179.5222 -0.1212 -0.3609 179.9957 0.0001 179.9999 -179.9954 0.0044 179.9972 -0.0022 -0.0006 -180.0 0.4478 -179.5285 -179.9112 0.1125 -179.9978 0.0016 0.0024 -179.9982 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 151 156 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8778 NPrTT= 44356 LenC2= 7579 LenP2D= 24886. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 2.13D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 151 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01196 0.01326 0.01464 0.01606 0.01634 0.01704 0.01737 0.01796 0.01819 0.01850 0.01915 0.01918 0.01956 0.01997 0.02009 0.02019 0.02043 0.02093 0.02097 0.02130 0.02145 0.02168 0.02194 0.14453 0.16000 0.16000 0.16000 0.16000 0.16010 0.16024 0.16054 0.17005 0.22455 0.23099 0.23630 0.23873 0.24383 0.24790 0.25000 0.25000 0.25000 0.25002 0.25169 0.26575 0.28859 0.33530 0.34146 0.34177 0.34545 0.34604 0.34854 0.35345 0.36832 0.37998 0.39332 0.40659 0.40939 0.41266 0.41819 0.43149 0.43571 0.43830 0.44043 0.44394 0.46107 0.46674 0.46755 0.47082 0.47810 0.49009 0.49624 0.93186 RFO step: Lambda=-6.64859274D-06. 1 2 3 0.00122433 0.00000123 0.00000000 0.00000135 0.00000108 0.00000108 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 3.46000 3.44241 2.40075 2.65017 2.65284 1.93638 2.61644 1.91916 1.92334 2.77098 2.70762 2.68659 2.70917 2.69670 2.67040 2.80682 2.67956 2.63270 2.06533 2.67981 2.07288 2.65250 2.06743 2.64032 2.06787 2.70488 2.67569 2.06769 2.20395 2.08068 1.99855 2.11173 2.09116 2.08026 2.07874 2.16147 2.04298 2.08337 2.14988 2.04993 2.07543 2.08675 2.12101 2.12017 2.11792 2.04510 2.10048 2.17799 2.00472 2.11362 2.10281 2.06676 2.11366 2.09170 2.07782 2.12021 2.10180 2.06117 2.07834 2.06493 2.13992 2.13066 2.11402 2.03851 2.08423 2.06237 2.13658 2.08304 2.10372 2.09643 2.09188 2.07437 2.11693 -0.00002 3.14159 -3.14152 0.00009 3.14154 -0.00017 -0.00014 3.14133 0.00663 -3.13585 3.13936 -0.00312 -0.00031 3.14121 3.14129 -0.00037 0.00027 -3.14134 -3.14134 0.00024 3.14144 -0.00035 -0.00015 3.14126 0.00012 -3.14158 -3.14141 0.00008 3.14157 -0.00010 -0.00009 3.14143 3.14151 -0.00049 -0.00007 3.14112 3.14158 0.00012 0.00009 -3.14138 -0.00002 -3.14159 3.14148 -0.00009 3.14114 -0.00012 -0.00027 -3.14153 3.14055 -0.00020 -0.00065 -3.14139 0.00003 3.14158 -3.14149 0.00006 -3.14158 -0.00005 -0.00001 3.14152 0.00146 -3.14046 -3.14097 0.00029 3.14157 0.00004 0.00003 -3.14151 0.00026 -0.00017 -0.00081 0.00061 0.00041 -0.00013 -0.00033 -0.00013 -0.00015 -0.00008 -0.00023 0.00017 -0.00016 -0.00011 -0.00015 -0.00014 0.00013 -0.00025 -0.00002 0.00023 -0.00013 0.00006 0.00002 -0.00008 -0.00016 0.00003 -0.00023 -0.00013 -0.00035 0.00006 0.00029 -0.00002 0.00012 -0.00011 0.00021 -0.00024 0.00003 0.00007 -0.00036 0.00029 -0.00008 -0.00012 0.00019 -0.00006 -0.00013 0.00019 -0.00020 -0.00001 0.00021 -0.00027 0.00003 0.00024 -0.00008 -0.00005 0.00014 -0.00013 -0.00005 0.00018 -0.00025 0.00014 0.00011 -0.00017 0.00041 -0.00025 -0.00039 0.00002 0.00038 -0.00019 0.00009 0.00010 -0.00023 -0.00018 0.00041 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 -0.00004 0.00002 0.00003 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 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00155 0.00116 0.00044 0.00004 -0.00070 0.00003 -0.00022 -0.00017 -0.00005 0.00013 0.00005 0.00006 0.00002 -0.00015 -0.00010 -0.00031 -0.00009 -0.00030 -0.00014 0.00011 -0.00008 0.00010 -0.00006 -0.00035 0.00000 -0.00046 -0.00043 -0.00010 -0.00008 -0.00005 0.00013 0.00001 -0.00034 0.00035 0.00008 0.00003 -0.00011 -0.00001 0.00006 -0.00005 -0.00019 0.00002 0.00017 -0.00035 0.00019 0.00016 -0.00002 -0.00052 0.00055 -0.00047 0.00033 0.00014 0.00007 -0.00001 -0.00006 0.00004 0.00010 -0.00013 -0.00052 0.00006 0.00046 0.00040 0.00018 -0.00059 -0.00041 -0.00052 0.00093 -0.00039 0.00012 0.00027 -0.00039 -0.00035 0.00074 0.00001 -0.00001 -0.00001 -0.00003 0.00000 -0.00001 0.00002 0.00001 -0.00077 -0.00070 0.00074 0.00081 0.00000 -0.00001 0.00002 0.00001 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00002 0.00003 0.00004 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00004 0.00002 -0.00005 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00006 0.00001 0.00005 0.00000 0.00015 0.00009 0.00010 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00018 -0.00013 -0.00012 -0.00007 0.00000 0.00000 0.00000 0.00000 0.00041 -0.00076 -0.00094 0.00150 0.00147 -0.00035 -0.00057 -0.00013 -0.00026 -0.00029 -0.00060 0.00043 -0.00038 -0.00015 -0.00025 -0.00019 0.00042 -0.00029 0.00001 0.00054 -0.00029 0.00015 0.00011 0.00011 -0.00050 0.00037 -0.00024 -0.00033 -0.00119 -0.00005 0.00124 -0.00012 0.00092 -0.00079 0.00068 -0.00088 0.00019 0.00008 -0.00135 0.00127 -0.00007 -0.00058 0.00064 -0.00014 -0.00056 0.00071 -0.00071 0.00008 0.00064 -0.00097 -0.00019 0.00117 -0.00030 -0.00047 0.00077 -0.00061 -0.00045 0.00106 -0.00080 0.00056 0.00024 -0.00090 0.00160 -0.00070 -0.00143 0.00029 0.00114 -0.00062 0.00035 0.00027 -0.00075 -0.00057 0.00132 -0.00001 -0.00004 -0.00007 -0.00010 -0.00014 0.00018 -0.00008 0.00024 -0.00248 -0.00191 0.00060 0.00118 0.00018 0.00026 0.00011 0.00019 -0.00018 -0.00015 -0.00011 -0.00008 0.00017 0.00019 0.00010 0.00012 0.00000 0.00004 -0.00008 -0.00004 -0.00003 0.00000 0.00005 0.00008 0.00003 0.00022 0.00000 0.00019 0.00017 -0.00017 0.00013 -0.00021 0.00000 0.00000 0.00004 0.00003 0.00023 -0.00004 0.00021 -0.00006 0.00061 0.00006 0.00043 -0.00013 -0.00004 0.00000 -0.00006 -0.00002 -0.00002 0.00002 -0.00001 0.00003 -0.00085 -0.00058 -0.00030 -0.00003 0.00004 0.00000 0.00000 -0.00004 0.00197 0.00040 -0.00050 0.00154 0.00076 -0.00033 -0.00078 -0.00030 -0.00031 -0.00016 -0.00055 0.00048 -0.00037 -0.00030 -0.00035 -0.00050 0.00032 -0.00058 -0.00014 0.00066 -0.00036 0.00025 0.00004 -0.00025 -0.00050 -0.00009 -0.00067 -0.00043 -0.00127 -0.00010 0.00137 -0.00011 0.00058 -0.00044 0.00076 -0.00085 0.00009 0.00007 -0.00130 0.00122 -0.00026 -0.00056 0.00081 -0.00049 -0.00038 0.00087 -0.00074 -0.00045 0.00118 -0.00144 0.00014 0.00131 -0.00024 -0.00048 0.00071 -0.00057 -0.00035 0.00093 -0.00132 0.00062 0.00070 -0.00050 0.00178 -0.00128 -0.00184 -0.00023 0.00207 -0.00101 0.00047 0.00054 -0.00114 -0.00091 0.00205 0.00000 -0.00004 -0.00009 -0.00014 -0.00015 0.00017 -0.00006 0.00026 -0.00325 -0.00261 0.00134 0.00199 0.00018 0.00025 0.00012 0.00020 -0.00018 -0.00013 -0.00013 -0.00008 0.00018 0.00021 0.00013 0.00016 0.00000 0.00004 -0.00007 -0.00003 -0.00003 0.00000 0.00005 0.00008 0.00000 0.00023 -0.00005 0.00019 0.00017 -0.00017 0.00013 -0.00020 0.00000 -0.00001 0.00004 0.00003 0.00029 -0.00003 0.00026 -0.00006 0.00076 0.00014 0.00052 -0.00009 -0.00003 0.00001 -0.00006 -0.00002 -0.00002 0.00002 -0.00001 0.00003 -0.00103 -0.00071 -0.00042 -0.00010 0.00004 0.00000 0.00000 -0.00004 3.46196 3.44281 2.40025 2.65171 2.65361 1.93606 2.61566 1.91886 1.92304 2.77082 2.70707 2.68707 2.70881 2.69640 2.67005 2.80632 2.67989 2.63211 2.06519 2.68046 2.07252 2.65275 2.06747 2.64008 2.06738 2.70479 2.67502 2.06726 2.20268 2.08059 1.99992 2.11162 2.09175 2.07981 2.07950 2.16062 2.04306 2.08345 2.14858 2.05116 2.07517 2.08619 2.12183 2.11968 2.11754 2.04597 2.09975 2.17754 2.00590 2.11217 2.10294 2.06807 2.11343 2.09122 2.07854 2.11964 2.10145 2.06210 2.07702 2.06555 2.14062 2.13016 2.11580 2.03723 2.08240 2.06214 2.13865 2.08203 2.10418 2.09697 2.09075 2.07346 2.11898 -0.00001 3.14155 3.14158 -0.00004 3.14139 -0.00001 -0.00020 3.14159 0.00337 -3.13846 3.14070 -0.00113 -0.00014 3.14146 3.14141 -0.00017 0.00008 -3.14148 -3.14147 0.00015 -3.14157 -0.00014 -0.00002 3.14141 0.00012 -3.14154 -3.14148 0.00005 3.14154 -0.00010 -0.00004 3.14150 3.14150 -0.00025 -0.00012 3.14131 -3.14144 -0.00005 0.00022 -3.14158 -0.00001 3.14159 3.14152 -0.00006 3.14143 -0.00016 0.00000 -3.14159 3.14131 -0.00005 -0.00012 -3.14148 0.00000 3.14158 -3.14155 0.00004 3.14159 -0.00003 -0.00002 3.14155 0.00043 -3.14117 -3.14139 0.00019 -3.14158 0.00004 0.00002 -3.14155 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000810 0.000164 0.005669 0.001225 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.414281e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 2 3 4 4 4 5 5 5 6 6 6 7 7 8 9 9 11 11 12 12 13 13 14 14 15 17 17 16 18 10 8 10 19 15 25 26 7 8 11 9 13 12 10 14 16 20 15 21 17 22 18 23 16 18 24 1.831 1.8216 1.2704 1.4024 1.4038 1.0247 1.3846 1.0156 1.0178 1.4663 1.4328 1.4217 1.4336 1.427 1.4131 1.4853 1.418 1.3932 1.0929 1.4181 1.0969 1.4036 1.094 1.3972 1.0943 1.4314 1.4159 1.0942 -DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = -0.0008|-DE/DX = 0.0006|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-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 = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 8 8 10 15 15 25 7 7 8 6 6 9 4 4 6 7 7 10 3 3 4 6 6 16 8 8 15 7 7 17 9 9 18 5 5 12 1 1 11 13 13 18 2 2 14 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 15 15 15 16 16 16 17 17 17 18 18 18 10 19 19 25 26 26 8 11 11 9 13 13 6 12 12 10 14 14 4 9 9 16 20 20 15 21 21 17 22 22 18 23 23 12 16 16 11 15 15 18 24 24 14 17 17 126.277 119.2145 114.5085 120.9932 119.8149 119.19 119.1028 123.8432 117.054 119.3685 123.1789 117.4526 118.9132 119.5617 121.5251 121.4768 121.3478 117.1754 120.3488 124.7895 114.8618 121.1015 120.482 118.4165 121.1041 119.8454 119.0506 121.4793 120.4244 118.0962 119.0799 118.3118 122.6083 122.0775 121.1242 116.7983 119.4178 118.1651 122.4171 119.3494 120.5342 120.1165 119.8562 118.8527 121.2911 -DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0003|-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 = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0004|-DE/DX = -0.0002|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0004 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 10 10 19 19 8 8 19 19 25 25 26 26 8 8 11 11 7 7 11 11 7 7 8 8 6 6 13 13 6 6 9 9 4 4 6 6 7 7 14 14 7 7 10 10 6 6 20 20 8 8 21 21 7 7 22 22 9 9 23 23 5 5 12 12 13 13 24 4 4 4 4 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 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 8 8 8 8 10 10 10 10 15 15 15 15 7 7 7 7 8 8 8 8 11 11 11 11 9 9 9 9 13 13 13 13 12 12 12 12 10 10 10 10 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 16 16 16 16 18 18 18 6 12 6 12 3 9 3 9 12 16 12 16 9 13 9 13 4 12 4 12 16 20 16 20 10 14 10 14 17 22 17 22 15 21 15 21 3 4 3 4 18 23 18 23 1 15 1 15 5 16 5 16 18 24 18 24 2 17 2 17 1 11 1 11 2 14 2 -0.001 180.0 180.0043 0.0053 179.9971 -0.0099 -0.008 179.9849 0.3798 -179.6709 179.8721 -0.1785 -0.018 179.978 179.9827 -0.0214 0.0153 -179.9857 -179.9853 0.0137 -180.009 -0.0199 -0.0084 179.9807 0.0068 -179.9991 -179.9894 0.0047 179.9987 -0.0056 -0.0052 179.9904 179.9951 -0.0279 -0.0038 179.9732 -180.0007 0.0067 0.005 -179.9877 -0.0009 180.0004 179.9935 -0.0052 179.974 -0.007 -0.0152 -179.9962 179.9402 -0.0112 -0.037 -179.9884 0.0019 179.9992 -179.9939 0.0034 180.0008 -0.0027 -0.0005 179.996 0.0836 -179.9352 -179.9645 0.0167 -180.0012 0.0022 0.0015 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 271.05789999999985 AuxInfo=1/0/N:17,13,14,11,12,18,7,6,9,16,15,8,10,2,1,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1/rA:26ClClO1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;s6;s4s6;s7;s3s4s9;s6;s8;s7;s9;s5s12;s1s11s15;s13;s2s14s17;s4;s11;s12;s13;s14;s17;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.393649 0.000000 7.981418 5.385312 0.000000 5.912555 6.421829 2.256860 0.000000 3.005661 10.212799 7.097664 4.842691 0.000000 4.005029 5.980768 4.108901 2.442245 4.233839 0.000000 5.188051 4.525817 3.659457 2.839014 5.688652 1.455135 0.000000 4.507327 6.789051 3.562535 1.405229 3.699402 1.424169 2.492657 0.000000 6.451541 3.996375 2.410797 2.463747 6.482685 2.477646 1.412225 2.862088 0.000000 6.810122 5.155146 1.216026 1.430167 6.160904 2.897364 2.516668 2.500140 1.473600 0.000000 2.680066 6.855779 5.517093 3.713300 3.709692 1.411319 2.511908 2.426422 3.783158 4.307639 0.000000 4.019162 8.184574 4.678741 2.423440 2.419275 2.471800 3.793147 1.407050 4.268775 3.763015 2.818157 0.000000 5.412231 3.985363 4.838668 4.256488 6.570842 2.513349 1.417754 3.801094 2.430855 3.797502 2.963577 4.983944 0.000000 7.643280 2.691014 2.876228 3.744640 7.879595 3.778251 2.455253 4.271857 1.410080 2.468217 4.965876 5.678213 2.811048 0.000000 2.724378 8.832970 5.955094 3.711446 1.380077 2.853816 4.308599 2.434815 5.135116 4.933797 2.450745 1.406759 5.219341 6.522557 0.000000 1.719523 8.211369 6.281612 4.193043 2.447842 2.431607 3.774604 2.787814 4.908984 5.127088 1.380643 2.437466 4.344055 6.191554 1.430712 0.000000 6.763388 2.698616 5.085201 5.093657 7.929337 3.780477 2.439848 4.932363 2.803264 4.276344 4.349111 6.214072 1.385764 2.437866 6.566411 5.729408 0.000000 7.755999 1.721343 4.259654 4.871358 8.491627 4.259436 2.804551 5.105355 2.407676 3.739680 5.169879 6.490042 2.410540 1.386185 7.111738 6.511680 1.407377 0.000000 6.476531 7.252691 2.450462 1.025063 4.930558 3.368068 3.864027 2.105770 3.387217 2.104259 4.528676 2.610920 5.281392 4.561919 4.011640 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8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 26 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 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|26 H 1S|2S 0.74380 1.22406 0.97432 1.00977 1.08481 0.92823 1.79543 1.79098 1.80277 0.22740 0.22776 0.22758 0.83576 0.77943 0.92126 0.77417 0.68907 0.96797 0.74381 1.22405 0.97435 1.00986 1.08766 0.92309 1.78351 1.80324 1.80229 0.22824 0.22685 0.22760 0.68585 0.93468 0.91508 0.52785 0.93956 0.96260 1.13241 0.85927 0.96747 0.84289 1.25031 1.13337 1.03535 0.37354 0.25939 0.36822 1.15918 0.83104 0.82387 0.77820 0.97478 0.97973 1.15533 0.13159 0.17571 0.47553 1.15899 0.83141 0.81219 0.74667 0.95762 0.99664 1.21860 0.18594 0.23009 0.55705 1.17418 0.81383 0.74278 0.44257 0.91271 0.90257 0.84677 -0.14615 -0.21612 0.23067 1.17431 0.81372 0.75353 0.43464 0.92130 0.93051 0.77235 -0.15607 -0.19093 0.21068 1.17434 0.81384 0.76186 0.33057 0.91001 0.87927 0.79707 -0.10044 -0.11144 0.18545 1.17426 0.81379 0.74916 0.47078 0.92968 0.90263 0.81134 -0.12091 -0.08642 0.23779 1.17445 0.81385 0.79023 0.19854 0.83567 0.92885 0.76055 0.18454 0.14566 0.16367 1.17430 0.81393 0.74574 0.54455 0.91568 0.94942 0.77692 0.02886 0.16250 0.22601 1.17418 0.81413 0.73368 0.55600 0.90278 0.91565 0.86367 0.22599 0.17945 0.28873 1.17432 0.81398 0.75028 0.53712 0.93450 0.93190 0.77149 0.08034 0.12088 0.24031 1.17433 0.81393 0.74910 0.57082 0.93494 0.94093 0.75641 0.11540 0.06917 0.20152 1.17438 0.81398 0.76702 0.28891 0.84767 0.93542 0.79151 -0.07729 -0.44597 0.16532 1.17422 0.81392 0.72851 0.72484 0.89889 0.82984 0.90553 0.23754 -0.02219 0.27687 1.17436 0.81401 0.75277 0.52465 0.92803 0.93639 0.76155 0.00926 0.10391 0.22246 1.17434 0.81396 0.75005 0.63017 0.79936 0.96667 0.84175 -0.06077 0.00670 0.25600 0.48870 0.18484 0.51462 0.25181 0.51771 0.24954 0.51986 0.25454 0.50516 0.20192 0.51310 0.23131 0.50034 0.18511 0.49362 0.18583 -5.9162 -0.6872 -0.0768 5.9565 -105.9072 -113.8653 -121.5716 -17.5764 0.4445 -0.0477 7.8742 -0.0840 -7.7902 -17.5764 0.4445 -0.0477 -191.5516 43.1052 -0.2967 -41.7052 58.5102 -2.4815 1.4406 26.6767 -0.0990 0.2660 -6118.0988 -1838.6723 -129.1180 -186.4559 14.6922 -258.2152 -0.1637 2.0382 -0.2028 -1411.6820 -1209.3596 -342.8872 -1.5022 0.8212 -6.5840 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 271.05789999999985 AuxInfo=1/0/N:17,13,14,11,12,18,7,6,9,16,15,8,10,2,1,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1/rA:26ClClO1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;s6;s4s6;s7;s3s4s9;s6;s8;s7;s9;s5s12;s1s11s15;s13;s2s14s17;s4;s11;s12;s13;s14;s17;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.700608 0.000000 8.184856 5.440848 0.000000 6.027606 6.503615 2.320973 0.000000 3.041660 10.404763 7.200821 4.885140 0.000000 4.131620 6.130228 4.197081 2.441865 4.279261 0.000000 5.336814 4.664388 3.726788 2.824554 5.744794 1.466340 0.000000 4.625200 6.915543 3.636988 1.402411 3.740758 1.432808 2.499367 0.000000 6.610340 4.111774 2.444048 2.435189 6.536195 2.503476 1.433632 2.866317 0.000000 6.953120 5.265106 1.270422 1.403825 6.197951 2.928341 2.546599 2.503446 1.485307 0.000000 2.792682 7.045262 5.614179 3.717839 3.735017 1.421682 2.548202 2.434563 3.830729 4.347383 0.000000 4.111926 8.320321 4.749708 2.432921 2.452228 2.483380 3.808095 1.413115 4.278621 3.762965 2.818984 0.000000 5.601478 4.104221 4.888264 4.250298 6.663416 2.544967 1.427033 3.827862 2.445005 3.825784 3.039088 5.025447 0.000000 7.822370 2.793685 2.866080 3.720546 7.943984 3.814323 2.486165 4.283685 1.417964 2.478013 5.031487 5.695301 2.829726 0.000000 2.806287 9.020622 6.052364 3.738526 1.384561 2.894877 4.360243 2.465423 5.183828 4.965756 2.475422 1.418092 5.307042 6.583131 0.000000 1.830951 8.406012 6.371155 4.196656 2.452464 2.451183 3.815950 2.794249 4.953070 5.154746 1.393163 2.426945 4.431352 6.253941 1.431363 0.000000 6.973980 2.795090 5.112916 5.090147 8.035118 3.828006 2.469529 4.967953 2.821927 4.306309 4.442170 6.264176 1.403641 2.451937 6.666763 5.833778 0.000000 7.961131 1.821644 4.262413 4.861619 8.583722 4.308588 2.842864 5.134815 2.426644 3.763877 5.257912 6.529261 2.433771 1.397198 7.199428 6.603582 1.415914 0.000000 6.586933 7.313430 2.476226 1.024690 4.973563 3.369243 3.849023 2.102266 3.349252 2.052843 4.533236 2.621189 5.274268 4.521176 4.034573 4.779769 6.080541 5.752832 0.000000 2.883069 6.846730 6.297401 4.621622 4.592920 2.189074 2.806333 3.438643 4.225179 5.031706 1.092926 3.911341 2.743294 5.219953 3.448549 2.141158 4.095823 5.151417 5.506703 0.000000 4.979289 9.002004 4.826086 2.664460 2.694563 3.472068 4.676670 2.177834 4.894250 4.068163 3.915884 1.096923 5.978267 6.278536 2.173684 3.426623 7.145698 7.257677 2.409048 5.008260 0.000000 4.943144 4.942870 5.867200 4.924071 6.474217 2.797956 2.194208 4.216631 3.448020 4.731365 2.739206 5.208283 1.094035 3.923349 5.192003 4.084238 2.147917 3.415253 5.939614 2.079162 6.247211 0.000000 8.758236 2.967639 2.502300 4.029269 8.611699 4.666364 3.461704 4.878198 2.163293 2.639693 5.968791 6.255940 3.923556 1.094271 7.288146 7.116362 3.457634 2.190304 4.642369 6.247471 6.685881 5.017365 0.000000 7.415016 2.917100 6.182327 6.161736 8.800592 4.716499 3.461038 5.950050 3.916062 5.400208 5.105195 7.191726 2.174394 3.438145 7.460072 6.489276 1.094175 2.180996 7.160218 4.553005 8.119976 2.474883 4.360380 0.000000 4.049854 10.943276 7.276483 5.020097 1.015578 4.890491 6.330570 4.085090 6.949231 6.400608 4.566034 2.681140 7.373415 8.367177 2.096793 3.376594 8.709818 9.133453 4.898163 5.496185 2.491846 7.288765 8.934054 9.537725 0.000000 2.558718 10.965568 8.102626 5.781715 1.017788 4.855835 6.310213 4.549993 7.242559 7.045563 4.040595 3.366748 7.068527 8.626817 2.086672 2.652641 8.466446 9.147368 5.944815 4.717764 3.707114 6.727517 9.364597 9.141888 1.753717 0.000000 0.7096063 0.1711567 0.1378962 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= 201 201 201 201 201 MxSgAt= 26 MxSgA2= 26. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F 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= 8778 NPrTT= 44356 LenC2= 7540 LenP2D= 24696. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 2.32D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 200 200 200 200 200 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1603.70205207458 -1603.67772863834 0.024323436238 -1603.90212177775 -0.224393139415 -1603.87694696488 0.025174812869 -1604.00969784791 -0.132750883027 -1604.01831688519 -0.008619037281 -1604.01992385334 -0.001606968153 -1604.02014357439 -0.000219721043 -1604.02015303867 -0.000009464284 -1604.02027499881 -0.000121960143 -1604.02027412936 0.000000869451 -1604.02027536863 -0.000001239269 -1604.02027556664 -0.000000198007 -1604.02027563095 -0.000000064308 -1604.02027563324 -0.000000002296 -1604.02027563365 -0.000000000403 -1604.02027563371 -0.000000000064 -1604.02027563369 0.000000000015 -1604.02027563 18 1.599042136895e+03 -6.609827713534e+03 1.991661247232e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882001. IVT= 155978 IEndB= 155978 NGot= 402653184 MDV= 147602876 LenX= 147602876 LenY= 147557491 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.32762810e+00 -2.70383539e-01 -3.02105643e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 17 17 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.034212180 -0.037995805 -0.000011220 0.046750699 -0.007210698 -0.000020335 0.052159937 0.058501852 -0.000023523 0.003884182 -0.021451691 -0.000011532 -0.000799732 -0.001525921 -0.000612847 0.001261508 0.000186019 0.000023406 -0.008659276 -0.003201741 0.000012454 0.002059456 0.010785377 -0.000087514 0.003284709 0.005684542 -0.000013323 -0.055132198 -0.032591798 0.000051076 0.008767532 -0.002645460 -0.000065227 0.005451799 -0.006082507 -0.000044325 -0.008115498 -0.002823108 0.000006997 -0.000086783 0.009261775 -0.000003892 -0.004625727 -0.000062482 0.000482373 0.017990264 0.031450801 0.000013179 0.003160867 -0.007368573 -0.000001601 -0.025263796 0.002762630 0.000010249 0.004399329 -0.000669889 -0.000006875 -0.003876299 0.001661812 -0.000009919 -0.002791640 0.006390011 0.000042546 0.001650015 -0.002492817 -0.000002220 -0.001823939 -0.000133532 0.000002717 0.000804488 -0.001404180 0.000000617 -0.002041644 0.011054683 0.000114622 -0.004196072 -0.010079300 0.000154118 0.058501852 0.015412029 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1604.03710739282 -1604.03719943749 -0.000092044671 -1604.03713775879 0.000061678704 -1604.03723478156 -0.000097022770 -1604.03723997223 -0.000005190677 -1604.03724010902 -0.000000136786 -1604.03724017928 -0.000000070265 -1604.03724018139 -0.000000002107 -1604.03724018177 -0.000000000375 -1604.03724018180 -0.000000000036 -1604.03724018186 -0.000000000057 -1604.03724018 11 1.598136416974e+03 -6.566758620444e+03 1.970576398947e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882001. IVT= 155978 IEndB= 155978 NGot= 402653184 MDV= 147602876 LenX= 147602876 LenY= 147557491 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= 22578 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.722082 -100.705873 -18.741374 -14.057744 -14.035025 -10.014172 -9.987790 -9.979450 -9.976450 -9.974012 -9.945850 -9.937327 -9.936587 -9.935607 -9.933565 -9.929292 -9.928668 -9.926422 -9.201014 -9.184860 -7.026567 -7.013206 -7.012773 -7.010664 -6.996910 -6.996487 -0.958883 -0.886856 -0.873723 -0.820327 -0.807912 -0.781892 -0.767772 -0.718446 -0.710494 -0.687893 -0.668126 -0.614713 -0.596783 -0.589445 -0.554728 -0.531219 -0.522425 -0.505271 -0.484010 -0.459255 -0.445820 -0.434641 -0.421619 -0.414783 -0.411038 -0.409543 -0.401009 -0.380070 -0.376407 -0.363504 -0.357172 -0.356039 -0.335144 -0.324168 -0.323321 -0.312745 -0.299330 -0.291395 -0.271502 -0.266674 -0.246400 -0.236680 -0.216587 -0.214736 -0.189696 -0.087509 -0.077266 -0.053785 -0.033970 -0.017091 -0.016969 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0.89382 0.47335 -0.08786 -0.40251 -0.60495 -0.88892 -1.05939 0.02521 -0.22393 0.10326 -0.27815 0.11959 0.33638 -0.01484 0.06472 -0.37550 0.09959 0.01468 -0.11904 -0.30055 0.03100 0.61930 -0.24123 -0.13176 -0.00890 0.00037 -0.00001 -0.02561 -0.03613 -0.15533 0.15896 -0.11106 -0.12594 -0.01378 -0.00877 -0.00178 -0.00703 0.01911 0.00702 0.02669 -0.02319 0.01852 -0.01014 -0.00946 0.00488 0.00722 -0.01707 0.01682 0.00292 -0.02216 -0.02592 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 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 26 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 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|26 H 1S|2S 0.74383 1.22402 0.97467 1.01013 1.08607 0.93376 1.79401 1.79064 1.80287 0.22795 0.22829 0.22787 0.81223 0.76854 0.91889 0.79544 0.73669 0.98516 0.74383 1.22402 0.97466 1.01023 1.08899 0.92728 1.78202 1.80303 1.80244 0.22890 0.22721 0.22788 0.65961 0.92780 0.91351 0.56758 0.95968 0.97929 1.13252 0.85918 0.97180 0.86580 1.21749 1.11869 1.03894 0.37965 0.28891 0.38556 1.15915 0.83107 0.82462 0.76518 0.98060 0.98912 1.15279 0.10971 0.17238 0.46596 1.15902 0.83141 0.81156 0.75623 0.95099 0.99267 1.21533 0.18632 0.23384 0.55226 1.17422 0.81385 0.74198 0.46283 0.90628 0.89620 0.84297 -0.14786 -0.20917 0.23337 1.17434 0.81376 0.75172 0.45952 0.91128 0.92325 0.77023 -0.16372 -0.18418 0.21190 1.17435 0.81387 0.76124 0.33737 0.90401 0.87716 0.80077 -0.10361 -0.10260 0.18661 1.17430 0.81381 0.74822 0.49632 0.92170 0.89596 0.80368 -0.11631 -0.09221 0.24246 1.17449 0.81391 0.78697 0.23201 0.83394 0.91538 0.75253 0.19425 0.14108 0.17453 1.17432 0.81396 0.74724 0.55465 0.90627 0.95230 0.77307 0.05793 0.16624 0.22771 1.17420 0.81415 0.73309 0.56163 0.89543 0.91063 0.86168 0.20997 0.17255 0.28833 1.17435 0.81401 0.74978 0.55155 0.92319 0.92900 0.76992 0.08651 0.12297 0.24442 1.17435 0.81394 0.75131 0.57787 0.92864 0.94420 0.74916 0.11075 0.06475 0.20172 1.17440 0.81401 0.76683 0.30165 0.85063 0.92822 0.78925 -0.07353 -0.43481 0.17037 1.17437 0.81393 0.72657 0.76217 0.86876 0.79783 0.89506 0.20021 -0.04547 0.27445 1.17439 0.81404 0.75425 0.53347 0.91800 0.93620 0.75678 0.00599 0.10171 0.22657 1.17448 0.81397 0.74575 0.67554 0.75514 0.95530 0.82967 -0.04873 -0.02674 0.25403 0.48872 0.17911 0.51363 0.24367 0.51259 0.25931 0.51739 0.25466 0.50394 0.19635 0.51126 0.23229 0.49379 0.19002 0.48635 0.18777 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 Cl Cl O N N C C C C C C C C C C C C C H H H H H H H H -0.061089 -0.047946 -0.258543 -0.450583 -0.689631 0.285355 0.331888 0.350839 0.112074 -0.019089 -0.373700 -0.621665 -0.365693 -0.316667 0.712987 -0.467867 -0.221399 -0.128407 0.332169 0.242695 0.228104 0.227947 0.299712 0.256441 0.316185 0.325883 0.00000 -2.53498588e+00 -2.33486981e-01 -3.74633578e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.4433 -0.5935 -0.0095 6.4706 -109.6834 -114.6473 -122.2744 -19.2542 0.0604 -0.0088 5.8516 0.8878 -6.7394 -19.2542 0.0604 -0.0088 -206.5335 40.3294 -0.0114 -42.5816 64.4009 -0.3175 0.9441 27.0568 0.0040 0.0599 -6508.0684 -1870.0597 -130.4283 -226.8750 1.8795 -294.1852 -0.0910 0.1951 -0.1323 -1475.2325 -1268.2314 -348.2436 -0.3767 0.1237 -14.0684 0 -1604.0372402 7.496E-9 3.383E-4 4.3505369,0.6600301,-5.0105669,-14.3150033,0.0448972,-0.0065668 C01 [X(C13H8Cl2N2O1)] -2.5349859 -0.233487 -0.0037463 @ -0.000077167 -0.000272397 0.000010218 -0.000168028 0.000039513 -0.000000492 -0.000531428 -0.000617589 -0.000002601 -0.000041151 0.001175876 0.000004915 0.000348381 0.000048695 -0.000136006 0.000104948 0.000535019 0.000003346 0.000396349 0.000075881 -0.000000883 -0.000508261 -0.000951617 -0.000010996 -0.000208768 0.000115525 -0.000001119 0.000800155 0.000001590 0.000007661 -0.000386524 -0.000742619 -0.000001071 0.000155362 0.000392618 -0.000006979 -0.000246191 -0.000056160 -0.000002774 0.000588051 0.000218589 -0.000001078 -0.000837447 -0.000414510 0.000071332 0.000781262 0.000804206 -0.000011465 0.000509944 -0.000122959 0.000001220 -0.000606499 -0.000101267 0.000000403 -0.000068458 -0.000168298 -0.000003030 0.000093578 0.000046426 0.000001490 0.000126009 -0.000093753 -0.000000889 -0.000101183 0.000048348 -0.000001816 -0.000079235 -0.000134341 0.000000093 -0.000051531 0.000120747 -0.000000283 0.000002285 -0.000136922 0.000055317 0.000005548 0.000189398 0.000025486 271.05789999999985 AuxInfo=1/0/N:17,13,14,11,12,18,7,6,9,16,15,8,10,2,1,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1/rA:26ClClO1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;s6;s4s6;s7;s3s4s9;s6;s8;s7;s9;s5s12;s1s11s15;s13;s2s14s17;s4;s11;s12;s13;s14;s17;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2071 CBGUSER 000278044 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C13H8Cl2N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 271.05789999999985 0 1 AuxInfo=1/0/N:17,13,14,11,12,18,7,6,9,16,15,8,10,2,1,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1/rA:26ClClO1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;s6;s4s6;s7;s3s4s9;s6;s8;s7;s9;s5s12;s1s11s15;s13;s2s14s17;s4;s11;s12;s13;s14;s17;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18178.inp" -scrdir="/scratch/" chk=000278044-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 000278044 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 35 35 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 34.9688527 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 1.0078250 3 3 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.001150 0.000338 0.006957 0.002368 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -8.403466e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1394.0085191024 212 488 212 71 71 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 271.05789999999985 AuxInfo=1/0/N:17,13,14,11,12,18,7,6,9,16,15,8,10,2,1,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1/rA:26ClClO1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;s6;s4s6;s7;s3s4s9;s6;s8;s7;s9;s5s12;s1s11s15;s13;s2s14s17;s4;s11;s12;s13;s14;s17;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.700609 0.000000 8.184857 5.440848 0.000000 6.027606 6.503615 2.320972 0.000000 3.041659 10.404763 7.200821 4.885140 0.000000 4.131620 6.130228 4.197081 2.441865 4.279260 0.000000 5.336815 4.664388 3.726789 2.824554 5.744794 1.466341 0.000000 4.625199 6.915543 3.636989 1.402411 3.740758 1.432808 2.499368 0.000000 6.610341 4.111775 2.444049 2.435189 6.536195 2.503476 1.433632 2.866317 0.000000 6.953120 5.265106 1.270422 1.403824 6.197951 2.928341 2.546599 2.503447 1.485307 0.000000 2.792682 7.045263 5.614179 3.717839 3.735016 1.421682 2.548203 2.434563 3.830729 4.347383 0.000000 4.111926 8.320322 4.749708 2.432922 2.452227 2.483380 3.808096 1.413116 4.278621 3.762965 2.818983 0.000000 5.601478 4.104221 4.888264 4.250298 6.663416 2.544968 1.427033 3.827862 2.445005 3.825785 3.039089 5.025448 0.000000 7.822371 2.793685 2.866081 3.720546 7.943984 3.814323 2.486165 4.283685 1.417964 2.478014 5.031487 5.695302 2.829726 0.000000 2.806286 9.020622 6.052365 3.738526 1.384560 2.894877 4.360244 2.465424 5.183829 4.965756 2.475422 1.418092 5.307043 6.583132 0.000000 1.830951 8.406013 6.371156 4.196657 2.452464 2.451183 3.815951 2.794249 4.953070 5.154746 1.393163 2.426945 4.431352 6.253941 1.431363 0.000000 6.973980 2.795090 5.112917 5.090147 8.035118 3.828006 2.469529 4.967953 2.821927 4.306309 4.442171 6.264177 1.403641 2.451937 6.666763 5.833778 0.000000 7.961131 1.821645 4.262413 4.861618 8.583722 4.308588 2.842863 5.134815 2.426643 3.763877 5.257912 6.529261 2.433770 1.397198 7.199428 6.603582 1.415914 0.000000 6.586933 7.313430 2.476227 1.024690 4.973562 3.369243 3.849024 2.102266 3.349252 2.052843 4.533235 2.621189 5.274269 4.521177 4.034573 4.779769 6.080541 5.752832 0.000000 2.883069 6.846730 6.297401 4.621623 4.592920 2.189075 2.806333 3.438643 4.225179 5.031706 1.092926 3.911341 2.743294 5.219954 3.448550 2.141158 4.095823 5.151417 5.506703 0.000000 4.979289 9.002004 4.826086 2.664461 2.694563 3.472068 4.676671 2.177835 4.894251 4.068163 3.915884 1.096923 5.978268 6.278537 2.173685 3.426623 7.145699 7.257678 2.409048 5.008260 0.000000 4.943144 4.942870 5.867200 4.924071 6.474217 2.797956 2.194208 4.216631 3.448020 4.731365 2.739207 5.208283 1.094035 3.923349 5.192004 4.084238 2.147917 3.415253 5.939613 2.079163 6.247211 0.000000 8.758237 2.967639 2.502300 4.029269 8.611699 4.666364 3.461704 4.878199 2.163294 2.639693 5.968792 6.255941 3.923556 1.094271 7.288147 7.116362 3.457634 2.190305 4.642369 6.247471 6.685882 5.017365 0.000000 7.415016 2.917100 6.182327 6.161735 8.800592 4.716499 3.461037 5.950050 3.916062 5.400208 5.105195 7.191727 2.174394 3.438145 7.460072 6.489276 1.094175 2.180996 7.160218 4.553005 8.119977 2.474883 4.360381 0.000000 4.049853 10.943277 7.276483 5.020097 1.015577 4.890490 6.330571 4.085090 6.949231 6.400608 4.566033 2.681140 7.373415 8.367177 2.096792 3.376594 8.709818 9.133453 4.898163 5.496184 2.491846 7.288765 8.934055 9.537725 0.000000 2.558717 10.965569 8.102626 5.781716 1.017789 4.855835 6.310214 4.549993 7.242559 7.045564 4.040594 3.366748 7.068527 8.626817 2.086672 2.652641 8.466446 9.147367 5.944815 4.717764 3.707114 6.727517 9.364597 9.141889 1.753717 0.000000 C13H8Cl2N2O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 271.05789999999985 AuxInfo=1/0/N:17,13,14,11,12,18,7,6,9,16,15,8,10,2,1,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1/rA:26ClClO1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;s6;s4s6;s7;s3s4s9;s6;s8;s7;s9;s5s12;s1s11s15;s13;s2s14s17;s4;s11;s12;s13;s14;s17;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7096062 0.1711567 0.1378962 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= 8778 NPrTT= 44356 LenC2= 7540 LenP2D= 24696. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 2.32D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 200 200 200 200 200 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1603.73664810206 -1602.96340098422 0.773247117841 -1603.60550808587 -0.642107101650 -1603.93656282020 -0.331054734329 -1604.01575136346 -0.079188543255 -1604.02924991289 -0.013498549429 -1604.03571803392 -0.006468121040 -1604.03688635916 -0.001168325231 -1604.03709966949 -0.000213310338 -1604.03714715026 -0.000047480769 -1604.03716350737 -0.000016357110 -1604.03716546785 -0.000001960477 -1604.03724034051 -0.000074872661 -1604.03724033764 0.000000002876 -1604.03724021996 0.000000117677 -1604.03724058962 -0.000000369662 -1604.03724062198 -0.000000032360 -1604.03724062330 -0.000000001316 -1604.03724062340 -0.000000000106 -1604.03724062339 0.000000000013 -1604.03724062344 -0.000000000046 -1604.03724062 21 1.598136168363e+03 -6.566757719693e+03 1.970575791604e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=259882345. IVT= 156322 IEndB= 156322 NGot= 402653184 MDV= 147602532 LenX= 147602532 LenY= 147557147 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652708 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=259734008. 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 1.24D-14 1.23D-09 XBig12= 1.13D+03 2.12D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 1.24D-14 1.23D-09 XBig12= 1.79D+02 2.03D+00. 78 vectors produced by pass 2 Test12= 1.24D-14 1.23D-09 XBig12= 1.15D+00 1.62D-01. 78 vectors produced by pass 3 Test12= 1.24D-14 1.23D-09 XBig12= 2.11D-03 5.66D-03. 74 vectors produced by pass 4 Test12= 1.24D-14 1.23D-09 XBig12= 5.41D-07 9.72D-05. 19 vectors produced by pass 5 Test12= 1.24D-14 1.23D-09 XBig12= 3.69D-11 5.82D-07. 2 vectors produced by pass 6 Test12= 1.24D-14 1.23D-09 XBig12= 6.46D-15 9.30D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 407 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 201.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 345.241 -2.679 192.644 -0.030 0.011 65.485 689.192 25.212 428.557 -0.119 0.024 97.357 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1615.100S 2018-03-25T21:03:32.000+02:00 -100.72209 -100.70588 -18.74138 -14.05775 -14.03503 -10.01417 -9.98780 -9.97946 -9.97645 -9.97401 -9.94586 -9.93734 -9.93659 -9.93562 -9.93357 -9.92930 -9.92867 -9.92643 -9.20102 -9.18487 -7.02657 -7.01321 -7.01278 -7.01067 -6.99692 -6.99649 -0.95889 -0.88686 -0.87373 -0.82033 -0.80792 -0.78190 -0.76778 -0.71845 -0.71050 -0.68790 -0.66813 -0.61472 -0.59679 -0.58945 -0.55473 -0.53122 -0.52243 -0.50527 -0.48401 -0.45926 -0.44582 -0.43464 -0.42162 -0.41479 -0.41105 -0.40955 -0.40101 -0.38007 -0.37641 -0.36351 -0.35718 -0.35604 -0.33515 -0.32417 -0.32332 -0.31275 -0.29933 -0.29140 -0.27150 -0.26668 -0.24640 -0.23668 -0.21659 -0.21474 -0.18970 -0.08751 -0.07727 -0.05379 -0.03398 -0.01709 -0.01697 0.01121 0.04257 0.05259 0.07038 0.08546 0.08941 0.10401 0.12738 0.13459 0.14134 0.14951 0.15648 0.15918 0.16882 0.18320 0.19133 0.21027 0.21410 0.22913 0.23606 0.24391 0.25357 0.26164 0.26740 0.26941 0.27713 0.27794 0.29443 0.30345 0.30692 0.31251 0.32448 0.32842 0.33352 0.35296 0.35377 0.35557 0.35668 0.36615 0.37444 0.37676 0.38160 0.38487 0.39065 0.40340 0.41492 0.43058 0.43646 0.44022 0.44103 0.45775 0.45956 0.48500 0.49460 0.50644 0.51256 0.51836 0.52154 0.54479 0.55014 0.55058 0.57793 0.59940 0.62379 0.63373 0.64252 0.64844 0.65945 0.66621 0.67438 0.68591 0.68907 0.69882 0.74998 0.76900 0.78040 0.78395 0.79526 0.80991 0.82285 0.84871 0.86098 0.86566 0.87840 0.91446 0.93746 0.95264 0.96018 0.97774 0.98793 1.00408 1.02091 1.04562 1.07426 1.11168 1.11662 1.13221 1.15319 1.15765 1.19470 1.20827 1.24001 1.28251 1.32358 1.38994 1.42163 1.44042 1.47698 1.71398 5.86002 5.87288 5.89659 5.90578 5.90767 5.90993 8.80614 8.83102 22.21656 22.41397 22.48161 22.55314 22.55708 22.57576 22.60825 22.65747 22.68745 22.70529 22.72826 22.75937 22.79380 31.46605 31.49445 41.56843 217.70825 217.73673 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 Cl Cl O N N C C C C C C C C C C C C C H H H H H H H H -0.061130 -0.047973 -0.258546 -0.450513 -0.689614 0.285329 0.331776 0.350656 0.112120 -0.019139 -0.373594 -0.621745 -0.365546 -0.316692 0.713010 -0.467761 -0.221437 -0.128337 0.332166 0.242705 0.228106 0.227926 0.299716 0.256448 0.316190 0.325880 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 Cl O N N C C C C C C C C C C C C C -0.061130 -0.047973 -0.258546 -0.118347 -0.047545 0.285329 0.331776 0.350656 0.112120 -0.019139 -0.130889 -0.393639 -0.137620 -0.016976 0.713010 -0.467761 0.035011 -0.128337 0.00000 -2.54184975e+00 -1.41849295e-01 -3.74556650e-03 3.45241113e+02 -2.67909029e+00 1.92643694e+02 -3.04857383e-02 1.14227155e-02 6.54845423e+01 -5.0192 -0.0023 -0.0015 -0.0010 4.0281 9.4629 50.5375 57.8976 113.6860 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 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