Gaussian 09 GINC-KIMIK2035 CBGUSER 000241554 EM64L-G09RevD.01 15-Jan-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 219.0263999999999 0 1 AuxInfo=1/0/N:12,10,11,7,8,9,5,6,13,14,1,2,3,4/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.2,14.2/rA:20ClClN2N2C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;s3s5;s5;s5;s6;s7;s8;s10s11;s1s4s9;s2s3s4;s7;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20638.inp" -scrdir="/scratch/" chk=000241554.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 000241554 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 35 35 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 34.9688527 34.9688527 14.0030740 14.0030740 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 3 3 2 2 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 3 4 4 5 5 5 6 7 7 8 8 9 9 10 10 11 11 12 13 14 6 14 13 14 6 7 8 9 10 15 11 16 13 17 12 18 12 19 20 1.7139 1.7102 1.37 1.3637 1.3588 1.3701 1.4784 1.4058 1.4049 1.4117 1.396 1.0898 1.3975 1.0929 1.4012 1.0887 1.3997 1.0893 1.398 1.0896 1.0897 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 13 6 6 7 3 3 5 5 5 10 5 5 11 6 6 13 7 7 12 8 8 12 10 10 11 1 1 4 2 2 3 3 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 14 14 7 8 8 5 9 9 10 15 15 11 16 16 13 17 17 12 18 18 12 19 19 11 20 20 4 9 9 3 4 4 117.2734 115.5425 120.0067 120.1033 119.889 117.1905 120.7366 122.0721 119.8617 120.334 119.8 119.8642 119.8969 120.2372 117.4182 121.3258 121.2512 120.1724 119.8725 119.955 120.1611 119.7658 120.0724 120.0456 119.9361 120.0178 117.1499 119.704 123.146 117.2851 116.8356 125.8792 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 6 6 14 14 13 13 7 7 8 8 6 6 8 8 6 6 7 7 3 3 5 5 5 5 15 15 5 5 16 16 6 6 17 17 7 7 18 18 8 8 19 19 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 6 6 14 14 13 13 14 14 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 12 12 12 12 5 9 2 4 1 9 2 3 3 9 3 9 10 15 10 15 11 16 11 16 13 17 13 17 12 18 12 18 12 19 12 19 1 4 1 4 11 20 11 20 10 20 10 20 -179.7764 0.5309 179.9487 0.0437 -179.6664 0.2483 179.665 -0.4296 143.615 -36.6967 -36.0287 143.6596 179.6749 -1.085 -0.6806 178.5595 -179.4529 1.0202 0.903 -178.6239 -0.6835 178.5317 179.6391 -1.1457 0.039 179.8851 -179.2052 0.6409 -0.4847 179.8167 179.0406 -0.658 -179.808 0.2794 0.9762 -178.9364 0.3816 -179.8547 -179.4644 0.2994 -0.1577 -179.9212 179.5401 -0.2235 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 107 120 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 20 20 20 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= 5460 NPrTT= 27338 LenC2= 4831 LenP2D= 16182. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 9.61D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00091 0.01765 0.01876 0.01956 0.02018 0.02065 0.02067 0.02100 0.02107 0.02112 0.02114 0.02126 0.02141 0.02150 0.02158 0.03200 0.06749 0.12561 0.15953 0.16001 0.16004 0.16013 0.16082 0.19861 0.21920 0.22044 0.22095 0.23719 0.24026 0.25007 0.25162 0.25635 0.26885 0.28190 0.34491 0.34547 0.34845 0.34856 0.34889 0.34915 0.35152 0.36745 0.40968 0.41665 0.42437 0.43410 0.45099 0.45746 0.45834 0.46203 0.48235 0.49552 0.51955 0.54762 RFO step: Lambda=-1.88633943D-07. 1 2 3 0.00178603 0.00000125 0.00000000 0.00000098 0.00000051 0.00000051 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 3.42834 3.41904 2.61384 2.53180 2.54381 2.56477 2.80393 2.68855 2.68839 2.68988 2.66309 2.06933 2.66214 2.06677 2.65947 2.05864 2.67410 2.06959 2.67408 2.06952 2.07017 2.04426 1.99475 2.12775 2.08013 2.07531 2.04213 2.08659 2.15447 2.10249 2.10954 2.07116 2.10311 2.06408 2.11600 2.03896 2.14117 2.10306 2.09824 2.08971 2.09523 2.09807 2.08993 2.09518 2.08915 2.09557 2.09846 2.04153 2.07390 2.16776 2.03311 2.01602 2.23405 3.14134 -0.00040 -3.14093 0.00010 -3.14145 -0.00031 3.14129 0.00025 -3.13545 0.00629 0.00634 -3.13510 -3.14115 0.00099 0.00024 -3.14080 3.14117 -0.00041 -0.00022 3.14137 0.00034 -3.14085 -3.14141 0.00058 -0.00003 -3.14141 3.14102 -0.00036 0.00000 3.14146 3.14159 -0.00014 3.14116 0.00003 -0.00082 3.14123 -0.00020 3.14154 3.14118 -0.00026 0.00022 -3.14153 -3.14125 0.00020 0.00008 0.00011 -0.00003 0.00012 0.00002 -0.00017 0.00000 -0.00002 0.00000 0.00008 -0.00002 -0.00001 -0.00002 -0.00001 -0.00009 -0.00001 -0.00002 -0.00001 -0.00003 -0.00001 -0.00001 -0.00001 0.00003 -0.00003 0.00004 -0.00001 0.00005 -0.00002 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00003 0.00003 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 -0.00005 0.00006 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00002 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00053 0.00058 -0.00014 0.00031 -0.00001 -0.00045 0.00007 -0.00003 -0.00003 0.00026 -0.00008 -0.00002 0.00001 -0.00001 -0.00020 -0.00003 -0.00002 -0.00003 -0.00006 -0.00002 -0.00001 -0.00024 0.00024 -0.00001 -0.00005 0.00006 0.00008 0.00021 -0.00029 -0.00003 -0.00020 0.00022 -0.00005 0.00008 -0.00004 -0.00014 -0.00024 0.00037 -0.00001 0.00002 -0.00001 -0.00002 0.00006 -0.00004 0.00005 -0.00001 -0.00004 0.00000 0.00008 -0.00008 -0.00030 0.00030 0.00000 0.00027 -0.00014 0.00033 -0.00003 -0.00023 -0.00007 -0.00022 0.00014 0.00172 0.00215 0.00141 0.00184 -0.00032 -0.00021 -0.00002 0.00009 0.00023 0.00021 -0.00006 -0.00008 0.00020 0.00022 -0.00025 -0.00022 0.00003 0.00015 -0.00007 0.00005 0.00013 0.00005 0.00015 0.00007 0.00008 -0.00008 0.00006 -0.00011 0.00003 0.00012 -0.00009 0.00000 -0.00011 -0.00020 -0.00004 -0.00012 -0.00004 0.00000 -0.00004 0.00012 0.00004 -0.00020 -0.00002 0.00000 0.00002 0.00010 0.00004 -0.00001 -0.00002 -0.00001 -0.00011 0.00000 -0.00002 0.00001 0.00000 0.00001 -0.00001 0.00006 -0.00001 -0.00008 0.00014 -0.00006 0.00014 -0.00012 -0.00002 0.00004 0.00007 -0.00011 0.00003 0.00000 -0.00003 0.00004 -0.00008 0.00004 0.00000 0.00004 -0.00004 0.00002 -0.00003 0.00001 -0.00003 -0.00002 0.00004 0.00002 -0.00004 0.00003 -0.00008 0.00009 0.00000 -0.00016 0.00022 -0.00052 0.00008 -0.00042 0.00042 0.00021 -0.00039 0.00081 0.00042 0.00084 0.00045 0.00020 0.00040 0.00017 0.00037 -0.00037 -0.00027 -0.00033 -0.00024 -0.00018 0.00003 0.00022 0.00043 0.00011 0.00001 -0.00008 -0.00018 0.00022 0.00027 0.00012 0.00017 0.00070 -0.00016 0.00049 -0.00036 -0.00023 -0.00013 -0.00013 -0.00004 0.00007 -0.00003 0.00002 -0.00008 0.00049 0.00058 -0.00018 0.00043 0.00003 -0.00065 0.00005 -0.00003 -0.00001 0.00036 -0.00005 -0.00003 -0.00001 -0.00002 -0.00031 -0.00003 -0.00004 -0.00002 -0.00006 -0.00002 -0.00002 -0.00018 0.00023 -0.00009 0.00009 0.00000 0.00022 0.00009 -0.00031 0.00001 -0.00012 0.00011 -0.00002 0.00009 -0.00006 -0.00009 -0.00033 0.00042 -0.00001 0.00006 -0.00005 0.00000 0.00003 -0.00003 0.00002 -0.00003 0.00000 0.00001 0.00003 -0.00005 -0.00039 0.00039 0.00000 0.00011 0.00008 -0.00020 0.00005 -0.00066 0.00035 -0.00001 -0.00025 0.00253 0.00256 0.00226 0.00229 -0.00012 0.00019 0.00016 0.00046 -0.00013 -0.00006 -0.00040 -0.00033 0.00001 0.00024 -0.00002 0.00021 0.00014 0.00016 -0.00015 -0.00013 0.00034 0.00032 0.00027 0.00024 0.00078 -0.00024 0.00055 -0.00047 -0.00020 -0.00002 -0.00022 -0.00004 -0.00004 -0.00022 -0.00002 -0.00020 3.42882 3.41961 2.61366 2.53223 2.54384 2.56411 2.80399 2.68852 2.68837 2.69024 2.66304 2.06931 2.66213 2.06675 2.65917 2.05861 2.67406 2.06958 2.67402 2.06950 2.07016 2.04408 1.99498 2.12766 2.08021 2.07531 2.04234 2.08668 2.15416 2.10250 2.10942 2.07127 2.10309 2.06417 2.11593 2.03886 2.14084 2.10348 2.09823 2.08977 2.09519 2.09807 2.08996 2.09515 2.08918 2.09554 2.09847 2.04154 2.07393 2.16771 2.03273 2.01640 2.23405 3.14145 -0.00032 -3.14112 0.00015 3.14108 0.00003 3.14127 0.00000 -3.13292 0.00886 0.00860 -3.13281 -3.14127 0.00118 0.00040 -3.14034 3.14104 -0.00048 -0.00062 3.14105 0.00035 -3.14061 -3.14143 0.00079 0.00011 -3.14125 3.14087 -0.00050 0.00034 -3.14141 -3.14133 0.00011 -3.14125 -0.00021 -0.00027 3.14076 -0.00040 3.14153 3.14096 -0.00030 0.00018 3.14143 -3.14126 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000170 0.000032 0.007182 0.001786 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.121518e-07 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 1 2 3 3 4 4 5 5 5 6 7 7 8 8 9 9 10 10 11 11 12 13 14 6 14 13 14 6 7 8 9 10 15 11 16 13 17 12 18 12 19 20 1.8142 1.8093 1.3832 1.3398 1.3461 1.3572 1.4838 1.4227 1.4226 1.4234 1.4092 1.095 1.4087 1.0937 1.4073 1.0894 1.4151 1.0952 1.4151 1.0951 1.0955 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 6 13 6 6 7 3 3 5 5 5 10 5 5 11 6 6 13 7 7 12 8 8 12 10 10 11 1 1 4 2 2 3 3 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 14 14 7 8 8 5 9 9 10 15 15 11 16 16 13 17 17 12 18 18 12 19 19 11 20 20 4 9 9 3 4 4 117.1276 114.2909 121.911 119.1824 118.9066 117.0054 119.5527 123.4419 120.4637 120.8679 118.6685 120.4993 118.2631 121.2376 116.8237 122.68 120.4963 120.2203 119.7317 120.048 120.2106 119.7442 120.0452 119.6996 120.0672 120.2331 116.9709 118.8257 124.2033 116.4889 115.5093 128.0018 -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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 14 14 6 6 14 14 13 13 7 7 8 8 6 6 8 8 6 6 7 7 3 3 5 5 5 5 15 15 5 5 16 16 6 6 17 17 7 7 18 18 8 8 19 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 6 6 14 14 13 13 14 14 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 12 12 12 5 9 2 4 1 9 2 3 3 9 3 9 10 15 10 15 11 16 11 16 13 17 13 17 12 18 12 18 12 19 12 19 1 4 1 4 11 20 11 20 10 20 10 179.9856 -0.0228 -179.962 0.0058 180.0084 -0.0178 179.9824 0.0144 -179.6482 0.3606 0.3632 -179.6279 -179.9747 0.057 0.0138 -179.9544 179.976 -0.0237 -0.0129 179.9874 0.0193 -179.9576 -179.9898 0.0333 -0.0018 -179.9896 179.9672 -0.0207 -0.0001 -180.0076 -180.0004 -0.0078 -180.0247 0.002 -0.0472 179.9794 -0.0114 179.9972 179.9764 -0.015 0.0124 180.0037 -179.9802 -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 0 219.0263999999999 AuxInfo=1/0/N:12,10,11,7,8,9,5,6,13,14,1,2,3,4/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.2,14.2/rA:20ClClN2N2C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;s3s5;s5;s5;s6;s7;s8;s10s11;s1s4s9;s2s3s4;s7;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 5.250192 0.000000 4.471668 2.631069 0.000000 2.628507 2.630097 2.434546 0.000000 5.226987 5.057443 2.431775 4.274171 0.000000 3.991264 3.898377 1.369981 2.796544 1.478404 0.000000 5.555105 6.236543 3.638301 5.143564 1.405783 2.498128 0.000000 6.377684 5.306575 2.908138 5.104784 1.404850 2.498539 2.432717 0.000000 2.698274 4.426549 2.417956 2.427237 2.528801 1.411667 3.027955 3.721607 0.000000 6.897511 7.393886 4.797764 6.502970 2.424704 3.777720 1.395973 2.800963 4.391893 0.000000 7.573562 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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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 0.74384 1.22401 0.97479 1.00925 1.09764 0.90658 1.79754 1.78977 1.80119 0.22699 0.22762 0.22737 0.86561 0.76630 0.90420 0.80451 0.64301 0.92801 0.74384 1.22400 0.97481 1.00917 1.10197 0.89371 1.79999 1.78745 1.80093 0.22665 0.22772 0.22735 0.89830 0.73772 0.90135 0.83800 0.59633 0.92058 1.15975 0.83028 0.88663 0.74948 0.97514 1.09134 0.86298 -0.04349 0.19051 0.27727 1.15975 0.83032 0.88852 0.72765 1.15735 0.90292 0.86824 0.23713 -0.15605 0.26555 1.17431 0.81385 0.75676 0.41742 0.89672 0.91142 0.81876 -0.12581 -0.15125 0.11690 1.17444 0.81382 0.77684 0.38938 0.94176 0.87730 0.74194 -0.09881 0.00741 0.21846 1.17436 0.81399 0.75315 0.54585 0.93442 0.89432 0.79911 0.08179 0.17779 0.21407 1.17438 0.81398 0.75555 0.55189 0.93394 0.90033 0.78531 0.07082 0.16865 0.21574 1.17429 0.81403 0.75043 0.49358 0.90192 0.94610 0.79917 -0.04749 0.19833 0.22328 1.17438 0.81411 0.75562 0.51390 0.92614 0.90275 0.79388 0.01648 0.12777 0.20937 1.17439 0.81411 0.75630 0.51579 0.92774 0.90356 0.79063 0.01219 0.12441 0.20725 1.17441 0.81412 0.75865 0.51873 0.94964 0.88507 0.77944 0.15090 0.02410 0.17371 1.17438 0.81405 0.76733 0.54129 0.91850 0.84954 0.80654 0.15897 -0.04520 0.22555 1.17436 0.81427 0.77760 0.51461 0.88605 0.85925 0.81720 0.26636 0.07735 0.22025 0.51892 0.23408 0.51264 0.21903 0.50976 0.21793 0.51817 0.24493 0.51777 0.24378 0.51791 0.24323 -4.0783 1.9389 -0.4260 4.5358 -95.0086 -90.7827 -94.6671 0.4943 -0.0283 4.1800 -1.5225 2.7034 -1.1810 0.4943 -0.0283 4.1800 -222.8729 7.6694 -1.3530 -49.9607 -2.5022 -0.6920 -33.7204 -0.8455 -2.5467 -10.5010 -3957.6059 -1447.4304 -192.5692 -4.1242 -2.0009 -8.9603 62.3208 -1.1415 50.2122 -874.6940 -723.5322 -274.4499 49.6549 -0.7085 -2.9942 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 219.0263999999999 AuxInfo=1/0/N:12,10,11,7,8,9,5,6,13,14,1,2,3,4/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.2,14.2/rA:20ClClN2N2C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;s3s5;s5;s5;s6;s7;s8;s10s11;s1s4s9;s2s3s4;s7;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 5.379813 0.000000 4.555265 2.689015 0.000000 2.705285 2.688966 2.424067 0.000000 5.341307 5.124894 2.445121 4.292782 0.000000 4.090176 3.979795 1.383182 2.810731 1.483778 0.000000 5.621688 6.448859 3.762420 5.225766 1.422721 2.541159 0.000000 6.581657 5.205431 2.805537 5.097711 1.422632 2.506783 2.450461 0.000000 2.780991 4.505795 2.425181 2.433615 2.560389 1.423424 3.020343 3.831022 0.000000 7.006755 7.575796 4.902792 6.588003 2.458273 3.828465 1.409246 2.825040 4.429097 0.000000 7.796742 6.551034 4.214097 6.486686 2.458196 3.805552 2.825503 1.408742 5.016118 2.447252 0.000000 7.985674 7.625105 5.088768 7.132182 2.842798 4.326295 2.448643 2.448079 5.262285 1.415072 1.415063 0.000000 1.814198 3.926275 2.741202 1.346124 3.806912 2.411352 4.421978 4.914288 1.407331 5.828862 6.209839 6.599424 0.000000 3.947514 1.809276 1.339771 1.357216 3.665980 2.323392 4.861958 4.145290 2.696538 6.106957 5.553791 6.400871 2.270950 0.000000 4.979833 6.759088 4.151857 5.112280 2.195881 2.787256 1.095045 3.452012 2.708278 2.160036 3.920339 3.431273 4.084311 5.038267 0.000000 6.711940 4.414945 2.404773 4.826860 2.166463 2.684621 3.433114 1.093690 4.106884 3.918537 2.186028 3.447033 4.939182 3.676019 4.347833 0.000000 2.908610 5.594479 3.428110 3.404711 2.847503 2.210754 2.757870 4.253482 1.089383 4.114450 5.234425 5.183995 2.173340 3.785373 2.078450 4.757884 0.000000 7.456527 8.568355 5.881143 7.377415 3.448101 4.710204 2.171692 3.920220 5.080306 1.095182 3.440919 2.180336 6.485172 7.026380 2.477748 5.013691 4.555717 0.000000 8.739385 6.906304 4.840736 7.216151 3.447984 4.677091 3.920644 2.171340 5.971610 3.440864 1.095143 2.180265 7.085618 6.157122 5.015473 2.519297 6.273500 4.347879 0.000000 9.036502 8.645810 6.155404 8.227038 3.938286 5.421764 3.440481 3.441047 6.336194 2.180796 2.182567 1.095489 7.685192 7.476570 4.331289 4.355827 6.197813 2.512314 2.514984 0.000000 0.7568354 0.3206404 0.2252234 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= 160 160 160 160 160 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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= 5460 NPrTT= 27338 LenC2= 4815 LenP2D= 16088. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 9.16D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 160 160 160 160 160 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -1413.21375475746 -1413.22770302117 -0.013948263708 -1413.41118997472 -0.183486953559 -1413.41754295580 -0.006352981071 -1413.43676281707 -0.019219861271 -1413.43948877834 -0.002725961270 -1413.43955831587 -0.000069537528 -1413.43959252670 -0.000034210838 -1413.43959389920 -0.000001372492 -1413.43967902530 -0.000085126107 -1413.43967911415 -0.000000088847 -1413.43967900681 0.000000107339 -1413.43967933071 -0.000000323899 -1413.43967933552 -0.000000004808 -1413.43967933630 -0.000000000783 -1413.43967933639 -0.000000000095 -1413.43967933640 -0.000000000008 -1413.43967933640 0.000000000005 -1413.43967934 18 1.409045900582e+03 -5.260443730382e+03 1.474334029747e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288904. IVT= 105278 IEndB= 105278 NGot= 939524096 MDV= 838648513 LenX= 838648513 LenY= 838619848 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.60452746e+00 7.62825944e-01 -1.67600448e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 17 17 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 0.025002269 0.035052703 -0.006081101 0.018637539 -0.035090413 0.005944593 0.010219766 -0.008793591 -0.000401970 -0.003586749 -0.005117724 0.001056796 0.011828425 0.000784991 0.000316834 0.000088374 -0.003311571 0.000547069 0.002464087 0.007051430 0.000093499 0.003396103 -0.010098958 -0.002731741 -0.003600984 0.005077405 0.001128676 -0.005263142 0.008583974 0.004323436 -0.002769065 -0.009086455 -0.004340072 -0.011674340 0.001244311 0.000391413 -0.015219134 -0.037152651 0.006826922 -0.025319020 0.046197427 -0.008632920 0.002178847 0.002804198 0.002082440 0.002066798 0.000060679 0.000176149 -0.000508037 0.001560732 -0.000989376 -0.002049424 0.002994139 0.001916951 -0.001906935 -0.002812741 -0.001694531 -0.003985377 0.000052115 0.000066933 0.046197427 0.012276792 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1413.45034698966 -1413.45080773271 -0.000460743053 -1413.45080904126 -0.000001308546 -1413.45080899884 0.000000042419 -1413.45098468832 -0.000175689480 -1413.45098456620 0.000000122113 -1413.45098465508 -0.000000088880 -1413.45098498075 -0.000000325671 -1413.45098498911 -0.000000008352 -1413.45098498962 -0.000000000518 -1413.45098498964 -0.000000000012 -1413.45098498967 -0.000000000035 -1413.45098499 12 1.408510735379e+03 -5.235624000182e+03 1.462232374944e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288904. IVT= 105278 IEndB= 105278 NGot= 939524096 MDV= 838648513 LenX= 838648513 LenY= 838619848 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.726750 -100.716420 -14.047423 -14.040081 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H 1S 2S 19 H 1S 2S 20 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 0.74386 1.22398 0.97508 1.00960 1.09704 0.91430 1.79636 1.78924 1.80147 0.22756 0.22821 0.22772 0.84479 0.75263 0.90342 0.82109 0.68620 0.95206 0.74386 1.22398 0.97509 1.00951 1.09992 0.90521 1.79977 1.78611 1.80117 0.22715 0.22842 0.22772 0.88978 0.71294 0.89979 0.87037 0.62983 0.94635 1.15971 0.83031 0.88422 0.74315 0.98807 1.08525 0.86852 -0.05090 0.18420 0.27879 1.15972 0.83034 0.88879 0.72039 1.15643 0.91019 0.87535 0.21223 -0.17448 0.26346 1.17435 0.81386 0.75443 0.45017 0.88787 0.92719 0.79396 -0.11704 -0.24222 0.21325 1.17447 0.81382 0.77645 0.39424 0.93744 0.86742 0.74035 -0.09913 0.00220 0.20958 1.17438 0.81401 0.75260 0.55962 0.92809 0.92696 0.75585 0.06444 0.13523 0.23867 1.17440 0.81399 0.75636 0.56461 0.93340 0.93981 0.73146 0.04856 0.16815 0.21566 1.17430 0.81404 0.75047 0.49392 0.89591 0.94919 0.79558 -0.08162 0.18457 0.22600 1.17441 0.81411 0.75481 0.53139 0.91936 0.93139 0.75582 0.02829 0.09438 0.23754 1.17441 0.81412 0.75517 0.53557 0.92218 0.93224 0.75146 0.00714 0.09610 0.23869 1.17445 0.81413 0.75968 0.53355 0.94591 0.90890 0.73795 0.14635 -0.02560 0.22916 1.17446 0.81403 0.75892 0.59871 0.89572 0.83261 0.79541 0.14951 -0.03174 0.22243 1.17439 0.81427 0.76820 0.56256 0.88359 0.83867 0.80998 0.27267 0.07190 0.21458 0.51814 0.26357 0.50954 0.20062 0.50979 0.23640 0.51517 0.25034 0.51487 0.24828 0.51487 0.24790 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Cl Cl N N C C C C C C C C C C H H H H H H 0.005393 0.023022 0.028690 0.157576 0.344186 0.183169 -0.349849 -0.346396 -0.202364 -0.241498 -0.227078 -0.224485 -0.210071 -0.410813 0.218287 0.289841 0.253807 0.234495 0.236855 0.237233 0.00000 -1.95692082e+00 8.06676466e-01 1.41404158e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.9740 2.0504 0.3594 5.3920 -95.9430 -90.7545 -96.9548 0.9790 0.3324 0.8302 -1.3923 3.7963 -2.4040 0.9790 0.3324 0.8302 -241.0744 11.6530 11.5343 -63.8137 -0.4452 5.0197 -31.0147 -0.3324 5.9743 -5.0836 -4064.8205 -1544.0513 -142.3035 -6.9801 22.5211 -12.7034 -103.3170 18.4984 -119.0672 -913.1334 -755.2982 -297.0585 -25.5484 6.8582 -4.4424 0 -1413.450985 8.095E-9 6.651E-5 -1.035108,2.8224438,-1.7873358,0.7278323,0.2471149,0.6172087 C01 [X(C10H6Cl2N2)] -1.9569208 0.8066765 0.1414042 @ 0.000036739 0.000071997 0.000026443 0.000025321 -0.000108024 -0.000016498 -0.000104323 0.000018632 0.000007401 -0.000136531 -0.000127919 -0.000000259 0.000001918 0.000016991 0.000025692 -0.000060849 -0.000113610 -0.000015405 -0.000005131 -0.000014723 -0.000000984 -0.000023099 0.000001483 -0.000013629 0.000164720 0.000102056 0.000026554 0.000010679 -0.000014253 -0.000001761 0.000006281 0.000013377 0.000001409 0.000015651 -0.000012603 0.000005351 -0.000133886 -0.000049664 -0.000044624 0.000230975 0.000252484 0.000011732 -0.000005711 -0.000009037 -0.000000443 -0.000006129 0.000006225 -0.000006418 -0.000026334 -0.000016782 -0.000007759 -0.000003994 -0.000014785 -0.000001086 0.000005220 0.000001713 0.000006839 0.000008484 -0.000003556 -0.000002555 219.0263999999999 AuxInfo=1/0/N:12,10,11,7,8,9,5,6,13,14,1,2,3,4/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.2,14.2/rA:20ClClN2N2C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;s3s5;s5;s5;s6;s7;s8;s10s11;s1s4s9;s2s3s4;s7;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000241554 EM64L-G09RevD.01 15-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C10H6Cl2N2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 219.0263999999999 0 1 AuxInfo=1/0/N:12,10,11,7,8,9,5,6,13,14,1,2,3,4/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.2,14.2/rA:20ClClN2N2C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;s3s5;s5;s5;s6;s7;s8;s10s11;s1s4s9;s2s3s4;s7;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4063.inp" -scrdir="/scratch/" chk=000241554-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 000241554 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 35 35 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 34.9688527 34.9688527 14.0030740 14.0030740 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 3 3 2 2 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000276 0.000072 0.017989 0.005482 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.529610e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 951.4299320844 168 384 168 57 57 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 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 219.0263999999999 AuxInfo=1/0/N:12,10,11,7,8,9,5,6,13,14,1,2,3,4/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.2,14.2/rA:20ClClN2N2C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;s3s5;s5;s5;s6;s7;s8;s10s11;s1s4s9;s2s3s4;s7;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 5.379813 0.000000 4.555264 2.689015 0.000000 2.705285 2.688966 2.424066 0.000000 5.341307 5.124893 2.445121 4.292782 0.000000 4.090176 3.979795 1.383182 2.810731 1.483778 0.000000 5.621688 6.448859 3.762420 5.225766 1.422721 2.541159 0.000000 6.581658 5.205431 2.805537 5.097711 1.422632 2.506784 2.450462 0.000000 2.780991 4.505795 2.425180 2.433615 2.560389 1.423424 3.020343 3.831022 0.000000 7.006755 7.575796 4.902792 6.588002 2.458274 3.828465 1.409246 2.825040 4.429096 0.000000 7.796742 6.551034 4.214097 6.486686 2.458196 3.805552 2.825503 1.408742 5.016118 2.447252 0.000000 7.985674 7.625105 5.088768 7.132182 2.842798 4.326295 2.448643 2.448079 5.262285 1.415072 1.415063 0.000000 1.814197 3.926275 2.741202 1.346124 3.806912 2.411352 4.421978 4.914288 1.407331 5.828862 6.209840 6.599424 0.000000 3.947513 1.809275 1.339770 1.357216 3.665980 2.323392 4.861959 4.145291 2.696538 6.106957 5.553792 6.400871 2.270950 0.000000 4.979833 6.759087 4.151857 5.112280 2.195881 2.787256 1.095044 3.452012 2.708277 2.160036 3.920338 3.431273 4.084310 5.038267 0.000000 6.711939 4.414945 2.404774 4.826860 2.166463 2.684621 3.433114 1.093690 4.106883 3.918537 2.186028 3.447033 4.939182 3.676019 4.347833 0.000000 2.908610 5.594478 3.428110 3.404711 2.847503 2.210754 2.757870 4.253483 1.089383 4.114450 5.234426 5.183995 2.173339 3.785373 2.078450 4.757884 0.000000 7.456527 8.568354 5.881143 7.377415 3.448101 4.710204 2.171692 3.920220 5.080306 1.095182 3.440918 2.180335 6.485172 7.026380 2.477747 5.013691 4.555718 0.000000 8.739385 6.906304 4.840736 7.216151 3.447984 4.677091 3.920644 2.171340 5.971610 3.440865 1.095142 2.180265 7.085618 6.157122 5.015472 2.519298 6.273500 4.347878 0.000000 9.036502 8.645809 6.155404 8.227037 3.938286 5.421763 3.440480 3.441046 6.336193 2.180795 2.182566 1.095488 7.685192 7.476569 4.331288 4.355826 6.197813 2.512314 2.514983 0.000000 C10H6Cl2N2 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 0 219.0263999999999 AuxInfo=1/0/N:12,10,11,7,8,9,5,6,13,14,1,2,3,4/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.2,14.2/rA:20ClClN2N2C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;s3s5;s5;s5;s6;s7;s8;s10s11;s1s4s9;s2s3s4;s7;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;; 0.7568355 0.3206404 0.2252234 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= 5460 NPrTT= 27338 LenC2= 4815 LenP2D= 16088. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 9.16D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 159 160 160 160 160 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -1413.24645379709 -1413.24370599828 0.002747798811 -1413.42591253451 -0.182206536230 -1413.42058740468 0.005325129831 -1413.44304566233 -0.022458257647 -1413.45071933857 -0.007673676237 -1413.45084456921 -0.000125230646 -1413.45088901036 -0.000044441152 -1413.45089203019 -0.000003019829 -1413.45098494345 -0.000092913255 -1413.45098490592 0.000000037531 -1413.45098500265 -0.000000096729 -1413.45098530884 -0.000000306191 -1413.45098532321 -0.000000014373 -1413.45098532485 -0.000000001643 -1413.45098532503 -0.000000000180 -1413.45098532502 0.000000000014 -1413.45098532500 0.000000000022 -1413.45098532 18 1.408510679805e+03 -5.235623977331e+03 1.462232380117e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=103289176. IVT= 105550 IEndB= 105550 NGot= 939524096 MDV= 838648241 LenX= 838648241 LenY= 838619576 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= 14196 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= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 939523724 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=103189854. 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 1.00D-14 1.59D-09 XBig12= 6.07D+02 1.97D+01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 1.00D-14 1.59D-09 XBig12= 1.27D+02 2.40D+00. 60 vectors produced by pass 2 Test12= 1.00D-14 1.59D-09 XBig12= 7.77D-01 1.90D-01. 60 vectors produced by pass 3 Test12= 1.00D-14 1.59D-09 XBig12= 1.94D-03 6.42D-03. 55 vectors produced by pass 4 Test12= 1.00D-14 1.59D-09 XBig12= 5.77D-07 9.98D-05. 18 vectors produced by pass 5 Test12= 1.00D-14 1.59D-09 XBig12= 5.78D-11 1.25D-06. 2 vectors produced by pass 6 Test12= 1.00D-14 1.59D-09 XBig12= 7.98D-15 1.04D-08. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 315 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 148.98 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 228.586 -2.012 167.254 0.009 -0.135 51.095 430.050 -8.102 358.450 0.021 -0.401 74.772 (Enter /mnt/data/applications/G09/g09/l716.exe) PT815S 2018-01-15T19:45:21.000+01:00 -100.72675 -100.71642 -14.04742 -14.04009 -10.04474 -10.03305 -10.00050 -9.95741 -9.94592 -9.93555 -9.93237 -9.93094 -9.92806 -9.92613 -9.20570 -9.19542 -7.03161 -7.02152 -7.01808 -7.01690 -7.00790 -7.00630 -0.96252 -0.87183 -0.81978 -0.79834 -0.78193 -0.73947 -0.70538 -0.69865 -0.62883 -0.61335 -0.56908 -0.55794 -0.51054 -0.50030 -0.46222 -0.45167 -0.43396 -0.42574 -0.42140 -0.39930 -0.39662 -0.39249 -0.36431 -0.34773 -0.33384 -0.32477 -0.32062 -0.29215 -0.28598 -0.28210 -0.28135 -0.26390 -0.25000 -0.24252 -0.23838 -0.11968 -0.09574 -0.05800 -0.04399 -0.04092 -0.01264 0.03673 0.06766 0.09289 0.09601 0.11332 0.11935 0.13390 0.15132 0.15350 0.17858 0.18969 0.19811 0.20183 0.21564 0.22560 0.24302 0.25747 0.25824 0.26728 0.28551 0.28955 0.29639 0.30401 0.30597 0.30829 0.32329 0.34219 0.34769 0.35964 0.36248 0.36473 0.37573 0.37950 0.38258 0.38957 0.40492 0.42434 0.42484 0.44691 0.45517 0.46156 0.47304 0.49406 0.52152 0.52592 0.55468 0.56988 0.57692 0.59149 0.60326 0.62009 0.64374 0.65418 0.66645 0.67084 0.67204 0.69653 0.69746 0.70399 0.72131 0.75491 0.76916 0.79981 0.84044 0.87849 0.89988 0.92282 0.93968 0.95009 0.98203 0.98846 1.03262 1.07673 1.12729 1.13184 1.15925 1.18909 1.22503 1.30620 1.35672 1.41129 1.42671 1.48356 5.85055 5.86646 5.87549 5.88445 5.88955 5.89714 8.77386 8.86010 22.25041 22.40610 22.41643 22.48439 22.53458 22.58213 22.64475 22.66625 22.69498 22.75628 31.47635 31.50247 217.67193 217.77202 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 Cl Cl N N C C C C C C C C C C H H H H H H 0.005407 0.023046 0.028667 0.157537 0.344068 0.183143 -0.349702 -0.346449 -0.202269 -0.241486 -0.227041 -0.224517 -0.210067 -0.410843 0.218275 0.289882 0.253774 0.234487 0.236839 0.237249 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Cl Cl N N C C C C C C C C C C 0.005407 0.023046 0.028667 0.157537 0.344068 0.183143 -0.131427 -0.056567 0.051505 -0.007000 0.009798 0.012732 -0.210067 -0.410843 0.00000 -1.94768701e+00 -8.40562538e-01 -1.17367576e-03 2.28585775e+02 -2.01221257e+00 1.67254203e+02 8.55601052e-03 -1.35272791e-01 5.10951008e+01 -5.6000 -4.8165 -0.0029 0.0009 0.0023 5.3896 20.0691 75.7107 107.2072 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 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