Gaussian 09 GINC-KIMIK2025 CBGUSER 000016985 EM64L-G09RevD.01 22-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 186.98629999999991 0 1 AuxInfo=1/0/N:8,9,10,11,7,1,2,6,5,4,3/E:(1,2)(3,4)(6,7)(9,10)/CRV:3.3,4.3,5.3,8.2,9.2,10.2/rA:17ClClNN2N2N2C3CCC3C3HHHHHH/rB:;;;;;s3s4s5;s3;s3;s1s5s6;s2s4s6;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18852.inp" -scrdir="/scratch/" chk=000016985.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000016985 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 35 35 14 14 14 14 12 12 12 12 12 1 1 1 1 1 1 34.9688527 34.9688527 14.0030740 14.0030740 14.0030740 14.0030740 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 2 2 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 (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 1 2 3 3 3 4 4 5 5 6 6 8 8 8 9 9 9 10 11 7 8 9 7 11 7 10 10 11 12 13 14 15 16 17 1.7081 1.708 1.3949 1.4573 1.4573 1.3504 1.3429 1.3505 1.3428 1.3428 1.3428 1.0951 1.0955 1.0956 1.0955 1.095 1.0954 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 8 7 7 10 3 3 4 3 3 3 12 12 13 3 3 3 15 15 16 1 1 5 2 2 4 3 3 3 4 5 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 8 9 9 11 10 11 4 5 5 12 13 14 13 14 14 15 16 17 16 17 17 5 6 6 4 6 6 120.9475 120.9458 118.1037 114.0031 114.0067 113.363 117.3202 117.3241 125.3557 112.1415 110.5298 110.5721 107.3367 107.2504 108.8668 110.5331 112.1439 110.5631 107.3096 108.8771 107.2709 116.6972 116.667 126.6358 116.6899 116.6745 126.6356 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 9 9 7 7 7 9 9 9 7 7 7 8 8 8 11 11 7 7 10 10 7 7 11 11 10 10 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 7 7 11 11 7 7 10 10 10 10 11 11 4 5 4 5 12 13 14 12 13 14 15 16 17 15 16 17 3 5 2 6 3 4 1 6 1 5 2 4 -179.9959 -0.0076 -0.633 179.3553 -179.3181 60.9524 -59.6692 1.3013 -118.4282 120.9502 -60.5412 179.76 60.0897 118.8394 -0.8594 -120.5297 179.986 -0.0013 -179.9984 0.016 -179.9852 0.0021 179.9879 -0.0177 -179.9759 0.0297 179.9856 -0.0288 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 82 102 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 17 17 17 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= 3741 NPrTT= 18392 LenC2= 3418 LenP2D= 11524. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 3.28D-03 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00933 0.00934 0.01134 0.01760 0.02094 0.02361 0.02427 0.02448 0.02448 0.02451 0.07435 0.07523 0.07577 0.07578 0.14845 0.16000 0.16000 0.16000 0.16000 0.16358 0.18011 0.25000 0.25000 0.25000 0.25000 0.25007 0.25067 0.25421 0.30872 0.34173 0.34183 0.34189 0.34236 0.34362 0.34467 0.34939 0.37306 0.37871 0.46180 0.51119 0.51436 0.55245 0.55658 0.56579 0.59307 RFO step: Lambda=-3.37846731D-06. 1 2 3 0.00147283 0.00000140 0.00000000 0.00000124 0.00000053 0.00000053 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 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 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 3.41292 3.41292 2.56900 2.79587 2.79588 2.62859 2.53235 2.62860 2.53234 2.57060 2.57058 2.07983 2.08599 2.08532 2.08585 2.07983 2.08547 2.08201 2.08196 2.11921 1.99340 1.99339 1.96171 2.06415 2.06416 2.15487 1.89652 1.93488 1.93361 1.91198 1.91246 1.87431 1.93479 1.89651 1.93372 1.91204 1.87429 1.91242 2.03141 2.02028 2.23150 2.03141 2.02028 2.23150 -3.13895 0.00253 -0.00280 3.13868 -3.12379 1.05730 -1.02188 0.02337 -2.07873 2.12528 -1.04873 3.13235 1.03043 2.08729 -0.01481 -2.11672 -3.14099 0.00072 -3.14152 -0.00023 3.14056 -0.00115 3.14129 0.00122 -3.14085 -0.00078 3.14152 0.00023 0.00035 0.00035 -0.00010 -0.00013 -0.00013 -0.00061 -0.00031 -0.00061 -0.00031 -0.00012 -0.00012 -0.00015 -0.00006 -0.00006 -0.00006 -0.00015 -0.00007 0.00020 0.00020 -0.00040 0.00018 0.00018 -0.00022 0.00005 0.00005 -0.00010 0.00002 0.00001 -0.00001 -0.00008 -0.00008 0.00014 -0.00001 0.00002 0.00000 -0.00008 0.00014 -0.00008 0.00015 -0.00013 -0.00002 0.00015 -0.00013 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00009 -0.00008 0.00001 0.00009 -0.00008 -0.00009 0.00000 0.00008 -0.00009 -0.00001 0.00008 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00005 -0.00004 -0.00005 0.00004 -0.00001 -0.00001 0.00112 0.00112 -0.00012 0.00029 0.00029 0.00028 -0.00050 0.00028 -0.00050 -0.00001 -0.00001 -0.00017 -0.00013 -0.00013 -0.00013 -0.00017 -0.00012 0.00016 0.00016 -0.00032 -0.00016 -0.00016 -0.00046 0.00006 0.00006 -0.00012 0.00025 -0.00026 -0.00023 0.00007 0.00009 0.00008 -0.00024 0.00025 -0.00024 0.00008 0.00008 0.00008 -0.00021 -0.00023 0.00045 -0.00021 -0.00023 0.00045 -0.00008 -0.00009 0.00003 0.00001 0.00012 0.00003 0.00025 0.00002 -0.00007 0.00015 -0.00002 -0.00012 -0.00024 0.00009 -0.00001 -0.00013 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00002 -0.00007 0.00004 0.00007 -0.00004 0.00001 0.00002 0.00069 0.00069 -0.00029 -0.00050 -0.00050 -0.00125 -0.00027 -0.00125 -0.00027 -0.00014 -0.00013 -0.00032 -0.00008 -0.00009 -0.00008 -0.00032 -0.00010 0.00068 0.00068 -0.00136 0.00071 0.00071 -0.00041 0.00029 0.00030 -0.00059 -0.00057 0.00042 0.00028 -0.00086 -0.00087 0.00159 0.00032 -0.00057 0.00037 -0.00088 0.00160 -0.00086 0.00071 -0.00049 -0.00021 0.00070 -0.00050 -0.00021 -0.00018 -0.00020 -0.00045 -0.00047 0.00075 0.00191 -0.00053 0.00101 0.00218 -0.00026 -0.00175 -0.00050 0.00070 -0.00202 -0.00076 0.00043 0.00028 0.00030 -0.00044 -0.00027 0.00055 0.00053 0.00215 -0.00161 -0.00211 0.00162 -0.00041 -0.00058 0.00181 0.00181 -0.00041 -0.00020 -0.00020 -0.00096 -0.00077 -0.00097 -0.00077 -0.00015 -0.00014 -0.00049 -0.00021 -0.00022 -0.00021 -0.00049 -0.00023 0.00084 0.00085 -0.00169 0.00055 0.00056 -0.00087 0.00035 0.00036 -0.00071 -0.00033 0.00016 0.00005 -0.00079 -0.00079 0.00167 0.00007 -0.00032 0.00013 -0.00080 0.00167 -0.00078 0.00049 -0.00073 0.00024 0.00049 -0.00073 0.00024 -0.00026 -0.00029 -0.00043 -0.00046 0.00087 0.00195 -0.00028 0.00103 0.00211 -0.00012 -0.00177 -0.00062 0.00046 -0.00193 -0.00078 0.00030 0.00027 0.00030 -0.00044 -0.00027 0.00054 0.00051 0.00208 -0.00157 -0.00204 0.00158 -0.00040 -0.00057 3.41473 3.41473 2.56859 2.79567 2.79567 2.62762 2.53157 2.62763 2.53157 2.57045 2.57044 2.07934 2.08578 2.08511 2.08565 2.07934 2.08524 2.08285 2.08281 2.11752 1.99395 1.99395 1.96084 2.06450 2.06452 2.15416 1.89619 1.93504 1.93366 1.91120 1.91168 1.87597 1.93486 1.89619 1.93385 1.91124 1.87596 1.91164 2.03190 2.01955 2.23174 2.03190 2.01955 2.23174 -3.13921 0.00224 -0.00323 3.13822 -3.12292 1.05925 -1.02215 0.02440 -2.07662 2.12517 -1.05050 3.13173 1.03090 2.08537 -0.01559 -2.11642 -3.14072 0.00102 3.14123 -0.00050 3.14110 -0.00065 -3.13982 -0.00035 3.14029 0.00081 3.14112 -0.00034 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000611 0.000162 0.004771 0.001473 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.478770e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 2 3 3 3 4 4 5 5 6 6 8 8 8 9 9 9 10 11 7 8 9 7 11 7 10 10 11 12 13 14 15 16 17 1.806 1.806 1.3595 1.4795 1.4795 1.391 1.3401 1.391 1.3401 1.3603 1.3603 1.1006 1.1039 1.1035 1.1038 1.1006 1.1036 -DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0006|-DE/DX = -0.0003|-DE/DX = -0.0006|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 7 7 8 7 7 10 3 3 4 3 3 3 12 12 13 3 3 3 15 15 16 1 1 5 2 2 4 3 3 3 4 5 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 8 9 9 11 10 11 4 5 5 12 13 14 13 14 14 15 16 17 16 17 17 5 6 6 4 6 6 119.2901 119.2876 121.4215 114.2133 114.2131 112.3974 118.2669 118.2679 123.4652 108.6625 110.8602 110.7875 109.5485 109.5761 107.3898 110.8552 108.6618 110.7938 109.5517 107.3887 109.5734 116.3912 115.7533 127.8555 116.391 115.7535 127.8555 -DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-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 8 8 9 9 7 7 7 9 9 9 7 7 7 8 8 8 11 11 7 7 10 10 7 7 11 11 10 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 7 7 11 11 7 7 10 10 10 10 11 4 5 4 5 12 13 14 12 13 14 15 16 17 15 16 17 3 5 2 6 3 4 1 6 1 5 2 -179.8486 0.145 -0.1605 179.833 -178.9798 60.579 -58.5492 1.339 -119.1022 121.7697 -60.0881 179.4703 59.0395 119.5931 -0.8486 -121.2794 -179.9657 0.041 180.004 -0.0131 179.9406 -0.0662 -180.0174 0.0698 180.0423 -0.0445 179.996 -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|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 186.98629999999991 AuxInfo=1/0/N:8,9,10,11,7,1,2,6,5,4,3/E:(1,2)(3,4)(6,7)(9,10)/CRV:3.3,4.3,5.3,8.2,9.2,10.2/rA:17ClClNN2N2N2C3CCC3C3HHHHHH/rB:;;;;;s3s4s5;s3;s3;s1s5s6;s2s4s6;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;; 0.000000 5.202302 0.000000 4.948469 4.948347 0.000000 4.389180 2.604049 2.344896 0.000000 2.604082 4.389113 2.344983 2.399601 0.000000 2.603722 2.603812 4.092902 2.399676 2.399588 0.000000 3.832604 3.832521 1.394901 1.350434 1.350481 2.698001 0.000000 5.139915 6.278606 1.457258 3.693344 2.764653 5.000988 2.481940 0.000000 6.278705 5.139753 1.457310 2.764575 3.693431 5.000994 2.481964 2.499629 0.000000 1.708053 3.820029 3.537961 2.681126 1.342751 1.342819 2.258824 4.106688 4.740731 0.000000 3.819978 1.708038 3.537959 1.342851 2.681074 1.342819 2.258822 4.740725 4.106697 2.244201 0.000000 6.229249 7.075405 2.127374 4.472245 3.848130 6.022455 3.403090 1.095082 2.570954 5.186983 5.635786 0.000000 4.874080 6.546231 2.107933 4.054681 2.762634 5.044739 2.799851 1.095482 3.217303 4.040857 4.956499 1.764721 0.000000 4.854485 6.540221 2.108567 4.050008 2.746296 5.031588 2.792028 1.095628 3.233493 4.024513 4.948106 1.763861 1.782336 0.000000 6.540119 4.872801 2.108070 2.761515 4.050103 5.040321 2.797206 3.219966 1.095550 4.951312 4.038200 3.326612 3.664332 4.091927 0.000000 7.075559 6.229024 2.127391 3.847997 4.472361 6.022449 3.403094 2.570925 1.095009 5.635803 5.186953 2.164577 3.320287 3.337561 1.764409 0.000000 6.546313 4.855530 2.108361 2.747309 4.054562 5.035963 2.794612 3.230682 1.095444 4.953172 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5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 0.74384 1.22400 0.97481 1.00912 1.10214 0.89054 1.79923 1.78821 1.80104 0.22675 0.22764 0.22735 0.88828 0.74759 0.90266 0.82715 0.60842 0.92701 0.74384 1.22400 0.97481 1.00912 1.10214 0.89054 1.79924 1.78821 1.80104 0.22675 0.22764 0.22735 0.88833 0.74755 0.90266 0.82720 0.60835 0.92700 1.15913 0.83117 0.81957 0.67379 0.94366 0.96246 1.18223 0.06514 0.04870 0.41365 1.15965 0.83036 0.88428 0.70695 0.97441 1.09077 0.90569 -0.05722 0.18244 0.29747 1.15965 0.83036 0.88427 0.70689 0.97445 1.09078 0.90569 -0.05728 0.18246 0.29746 1.15969 0.83037 0.88804 0.69394 1.15182 0.90637 0.90409 0.24454 -0.17369 0.28698 1.17433 0.81434 0.78473 0.20784 0.87584 0.88697 0.81045 -0.05658 0.15523 0.19043 1.17421 0.81439 0.73702 0.68357 0.90573 0.82797 0.97279 0.16899 0.10262 0.23282 1.17421 0.81438 0.73703 0.68353 0.90576 0.82798 0.97281 0.16897 0.10262 0.23280 1.17431 0.81423 0.78274 0.45341 0.89969 0.87914 0.80673 0.21188 0.06035 0.21993 1.17431 0.81423 0.78274 0.45342 0.89966 0.87914 0.80672 0.21191 0.06032 0.21994 0.51446 0.26737 0.51247 0.23176 0.51227 0.23103 0.51245 0.23186 0.51449 0.26732 0.51234 0.23085 -4.9808 -0.0002 -0.0088 4.9808 -71.6560 -81.6254 -76.3200 0.0001 0.0262 0.0252 4.8778 -5.0916 0.2138 0.0001 0.0262 0.0252 -126.4678 -0.0003 0.0323 -23.3035 -0.0030 0.0495 -19.4073 0.0009 0.0792 -0.0516 -1767.5689 -1419.1405 -89.0052 0.0049 -0.2603 -0.0149 0.0975 0.1533 0.1639 -510.5758 -328.5815 -248.1921 0.1587 -0.1197 -0.0036 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 186.98629999999991 AuxInfo=1/0/N:8,9,10,11,7,1,2,6,5,4,3/E:(1,2)(3,4)(6,7)(9,10)/CRV:3.3,4.3,5.3,8.2,9.2,10.2/rA:17ClClNN2N2N2C3CCC3C3HHHHHH/rB:;;;;;s3s4s5;s3;s3;s1s5s6;s2s4s6;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;; 0.000000 5.374758 0.000000 5.045349 5.045330 0.000000 4.514246 2.684971 2.360938 0.000000 2.684973 4.514248 2.360955 2.450222 0.000000 2.692045 2.692041 4.111667 2.425583 2.425587 0.000000 3.961524 3.961520 1.359454 1.390989 1.390993 2.752213 0.000000 5.185636 6.384454 1.479511 3.721061 2.742825 5.004707 2.450527 0.000000 6.384441 5.185532 1.479514 2.742745 3.721055 5.004647 2.450497 2.580747 0.000000 1.806040 3.925903 3.540227 2.708331 1.340057 1.360301 2.293381 4.081888 4.742968 0.000000 3.925900 1.806039 3.540220 1.340060 2.708334 1.360294 2.293381 4.743000 4.081813 2.260738 0.000000 6.282621 7.152699 2.107696 4.468597 3.826128 6.016196 3.346522 1.100597 2.612412 5.160521 5.616762 0.000000 4.896890 6.646390 2.137887 4.081900 2.730447 5.037681 2.776330 1.103857 3.303792 4.005065 4.953200 1.800788 0.000000 4.861034 6.635319 2.136713 4.072980 2.700081 5.013640 2.761551 1.103505 3.318521 3.974813 4.937583 1.800807 1.778860 0.000000 6.643387 4.888914 2.137772 2.723740 4.079507 5.032038 2.772899 3.306626 1.103785 4.949403 3.998165 3.383330 3.760930 4.175668 0.000000 7.152747 6.282619 2.107690 3.826133 4.468633 6.016223 3.346541 2.612319 1.100597 5.616794 5.160540 2.175025 3.376188 3.393129 1.800765 0.000000 6.638228 4.868656 2.136852 2.706555 4.075321 5.019052 2.764886 3.315782 1.103581 4.941242 3.981446 3.386284 4.172980 3.791814 1.778850 1.800839 0.000000 0.7925054 0.7140782 0.3774145 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= 132 132 132 132 132 MxSgAt= 17 MxSgA2= 17. 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 17 17 17 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 17 17 17 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 17 17 17 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= 3741 NPrTT= 18392 LenC2= 3397 LenP2D= 11425. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 3.39D-03 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 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= 134 134 134 134 134 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -1332.30768809663 -1332.38290539375 -0.075217297118 -1332.50077591946 -0.117870525711 -1332.49101574711 0.009760172350 -1332.52004050431 -0.029024757202 -1332.52623838413 -0.006197879821 -1332.52647384616 -0.000235462031 -1332.52652833762 -0.000054491460 -1332.52652954052 -0.000001202897 -1332.52666012361 -0.000130583097 -1332.52666041945 -0.000000295837 -1332.52666039562 0.000000023826 -1332.52666042760 -0.000000031975 -1332.52666043053 -0.000000002931 -1332.52666043085 -0.000000000320 -1332.52666043084 0.000000000008 -1332.52666043084 0.000000000005 -1332.52666043 17 1.328878017982e+03 -4.690846926139e+03 1.257767397824e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418548. IVT= 77372 IEndB= 77372 NGot= 939524096 MDV= 893448289 LenX= 893448289 LenY= 893428804 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.95961376e+00 -8.91761459e-05 -3.45870042e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 17 17 7 7 7 7 6 6 6 6 6 1 1 1 1 1 1 0.022600746 0.038451509 -0.000065902 0.022609713 -0.038447524 0.000003295 0.013751622 -0.000008688 0.000243282 0.009660130 -0.022123731 -0.000103661 0.009565854 0.022113542 -0.000003770 0.016957941 -0.000028600 -0.000077827 -0.060292236 0.000018104 0.000116624 0.002192876 0.012290574 0.000133114 0.002227913 -0.012233044 0.000047938 -0.022508643 -0.014270840 0.000140697 -0.022569948 0.014275085 0.000057257 -0.002463712 -0.006923489 0.000033142 0.002561650 0.006279160 -0.003001902 0.002811170 0.006046430 0.002640502 0.002626511 -0.006209757 -0.002961286 -0.002511192 0.006942300 0.000074149 0.002779606 -0.006171031 0.002724348 0.060292236 0.014891995 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1332.54032242203 -1332.54041555864 -0.000093136614 -1332.54038770137 0.000027857271 -1332.54042985014 -0.000042148768 -1332.54043170982 -0.000001859678 -1332.54043182417 -0.000000114353 -1332.54043187454 -0.000000050371 -1332.54043187579 -0.000000001251 -1332.54043187621 -0.000000000419 -1332.54043187622 -0.000000000010 -1332.54043187623 -0.000000000015 -1332.54043188 11 1.328209773268e+03 -4.662893560422e+03 1.244244171611e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418548. IVT= 77372 IEndB= 77372 NGot= 939524096 MDV= 893448289 LenX= 893448289 LenY= 893428804 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= 9591 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 O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.718396 -100.718396 -14.074051 -14.038454 -14.038444 -14.037471 -10.047130 -10.047123 -10.041927 -9.952021 -9.952012 -9.197437 -9.197407 -7.023483 -7.023482 -7.009992 -7.009990 -7.008241 -7.008238 -0.989313 -0.918995 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-0.51901 1.21044 0.73720 0.08190 -1.60403 0.71235 -0.22544 0.38968 0.13414 0.15020 -0.04602 0.34545 0.47960 -0.01036 -0.00384 -0.00277 0.00120 0.02172 0.01462 -0.03442 0.01109 -0.02642 0.02039 0.03638 -0.12304 -0.14487 0.02469 -0.02776 0.03942 -0.03217 -0.00695 0.00242 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 0.74386 1.22398 0.97511 1.00952 1.10069 0.90396 1.79842 1.78720 1.80140 0.22729 0.22829 0.22768 0.87218 0.72748 0.90300 0.84846 0.64741 0.95083 0.74386 1.22398 0.97511 1.00952 1.10069 0.90396 1.79842 1.78720 1.80140 0.22729 0.22829 0.22768 0.87220 0.72746 0.90300 0.84847 0.64740 0.95082 1.15916 0.83112 0.82213 0.68331 0.95368 0.96113 1.16650 0.06609 0.05563 0.40263 1.15970 0.83034 0.88540 0.72423 0.96967 1.07144 0.90526 -0.06221 0.19283 0.30598 1.15970 0.83034 0.88540 0.72423 0.96966 1.07145 0.90525 -0.06220 0.19285 0.30598 1.15976 0.83031 0.89133 0.71835 1.13765 0.89179 0.90345 0.23968 -0.17369 0.29286 1.17440 0.81434 0.78538 0.22800 0.87883 0.86326 0.80354 -0.05865 0.14185 0.19371 1.17427 0.81437 0.73783 0.69502 0.90276 0.80872 0.97215 0.16995 0.09554 0.23098 1.17427 0.81437 0.73783 0.69502 0.90276 0.80872 0.97215 0.16995 0.09553 0.23099 1.17442 0.81426 0.77537 0.49662 0.88319 0.85026 0.79149 0.20195 0.06029 0.21839 1.17442 0.81426 0.77537 0.49662 0.88320 0.85026 0.79149 0.20196 0.06028 0.21839 0.51246 0.27443 0.50786 0.23145 0.50775 0.23006 0.50784 0.23116 0.51246 0.27444 0.50777 0.23035 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl Cl N N N N C C C C C H H H H H H 0.023263 0.023263 -0.101362 0.017366 0.017340 0.108516 0.175346 -0.601594 -0.601582 -0.266255 -0.266263 0.213108 0.260695 0.262188 0.260997 0.213095 0.261880 0.00000 -2.37583816e+00 4.78480984e-05 -2.48478562e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.0388 0.0001 -0.0063 6.0388 -71.8383 -82.8475 -76.8300 -0.0002 0.0132 -0.0103 5.3337 -5.6756 0.3419 -0.0002 0.0132 -0.0103 -131.8171 0.0033 -0.0538 -29.1882 0.0026 -0.0069 -20.5213 0.0008 0.0419 -0.0191 -1790.5346 -1513.3777 -89.8279 0.0011 -1.0296 0.0008 -1.5872 -0.4294 -1.6025 -531.8944 -334.0713 -263.8558 -0.4613 -0.2119 0.0003 0 -1332.5404319 3.328E-9 2.272E-4 3.9654422,-4.2196593,0.2542172,-0.0001805,0.009821,-0.0076343 C01 [X(C5H6Cl2N4)] -2.3758382 0.0000478 -0.0024848 @ 0.000246958 0.000257827 0.000031562 0.000247374 -0.000258464 0.000000099 0.000294287 -0.000001262 0.000012424 0.000119618 0.000754258 0.000001688 0.000118978 -0.000757117 0.000037006 0.000077940 0.000003046 0.000044660 0.000255094 0.000003021 0.000025487 0.000044511 -0.000042788 -0.000020557 0.000043924 0.000041532 -0.000010155 -0.000583551 -0.000268011 -0.000126903 -0.000586680 0.000266308 0.000003481 0.000136037 0.000076643 0.000005947 -0.000146331 -0.000120869 -0.000042497 -0.000128797 -0.000120021 0.000042696 -0.000141601 0.000124464 -0.000046488 0.000136721 -0.000077326 0.000003237 -0.000134483 0.000118760 0.000038311 186.98629999999991 AuxInfo=1/0/N:8,9,10,11,7,1,2,6,5,4,3/E:(1,2)(3,4)(6,7)(9,10)/CRV:3.3,4.3,5.3,8.2,9.2,10.2/rA:17ClClNN2N2N2C3CCC3C3HHHHHH/rB:;;;;;s3s4s5;s3;s3;s1s5s6;s2s4s6;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2120 CBGUSER 000016985 EM64L-G09RevD.01 22-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 45 C1[X(C5H6Cl2N4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 186.98629999999991 0 1 AuxInfo=1/0/N:8,9,10,11,7,1,2,6,5,4,3/E:(1,2)(3,4)(6,7)(9,10)/CRV:3.3,4.3,5.3,8.2,9.2,10.2/rA:17ClClNN2N2N2C3CCC3C3HHHHHH/rB:;;;;;s3s4s5;s3;s3;s1s5s6;s2s4s6;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21397.inp" -scrdir="/scratch/" chk=000016985-Freq.chk nprocshared=8 mem=21GB #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 000016985 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 35 35 14 14 14 14 12 12 12 12 12 1 1 1 1 1 1 34.9688527 34.9688527 14.0030740 14.0030740 14.0030740 14.0030740 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 2 2 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 (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| 0.000757 0.000227 0.043199 0.013687 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -7.304979e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 757.8991805453 138 312 138 49 49 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 17 17 17 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 186.98629999999991 AuxInfo=1/0/N:8,9,10,11,7,1,2,6,5,4,3/E:(1,2)(3,4)(6,7)(9,10)/CRV:3.3,4.3,5.3,8.2,9.2,10.2/rA:17ClClNN2N2N2C3CCC3C3HHHHHH/rB:;;;;;s3s4s5;s3;s3;s1s5s6;s2s4s6;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;; 0.000000 5.374758 0.000000 5.045349 5.045331 0.000000 4.514246 2.684971 2.360938 0.000000 2.684973 4.514248 2.360955 2.450222 0.000000 2.692045 2.692042 4.111667 2.425582 2.425587 0.000000 3.961524 3.961520 1.359454 1.390989 1.390994 2.752213 0.000000 5.185636 6.384455 1.479511 3.721061 2.742825 5.004707 2.450527 0.000000 6.384441 5.185532 1.479514 2.742746 3.721055 5.004647 2.450497 2.580747 0.000000 1.806040 3.925903 3.540227 2.708331 1.340057 1.360301 2.293381 4.081889 4.742968 0.000000 3.925899 1.806040 3.540221 1.340059 2.708334 1.360293 2.293381 4.743000 4.081813 2.260738 0.000000 6.282621 7.152699 2.107696 4.468597 3.826128 6.016196 3.346522 1.100597 2.612413 5.160521 5.616762 0.000000 4.896889 6.646391 2.137887 4.081901 2.730448 5.037681 2.776330 1.103858 3.303793 4.005065 4.953200 1.800789 0.000000 4.861034 6.635320 2.136713 4.072981 2.700081 5.013640 2.761551 1.103505 3.318521 3.974813 4.937584 1.800807 1.778860 0.000000 6.643387 4.888914 2.137772 2.723739 4.079507 5.032038 2.772898 3.306626 1.103785 4.949402 3.998164 3.383330 3.760931 4.175668 0.000000 7.152746 6.282619 2.107690 3.826133 4.468633 6.016222 3.346540 2.612319 1.100597 5.616794 5.160540 2.175025 3.376189 3.393129 1.800765 0.000000 6.638228 4.868656 2.136852 2.706556 4.075321 5.019052 2.764886 3.315782 1.103581 4.941243 3.981447 3.386284 4.172980 3.791814 1.778850 1.800838 0.000000 C5H6Cl2N4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 186.98629999999991 AuxInfo=1/0/N:8,9,10,11,7,1,2,6,5,4,3/E:(1,2)(3,4)(6,7)(9,10)/CRV:3.3,4.3,5.3,8.2,9.2,10.2/rA:17ClClNN2N2N2C3CCC3C3HHHHHH/rB:;;;;;s3s4s5;s3;s3;s1s5s6;s2s4s6;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;; 0.7925054 0.7140781 0.3774145 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= 3741 NPrTT= 18392 LenC2= 3397 LenP2D= 11425. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 3.39D-03 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 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= 134 134 134 134 134 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -1332.33912597756 -1332.29542206623 0.043703911330 -1332.51965976422 -0.224237697989 -1332.51614685169 0.003512912532 -1332.53711013363 -0.020963281945 -1332.54018423065 -0.003074097012 -1332.54029991922 -0.000115688570 -1332.54032044710 -0.000020527883 -1332.54032175636 -0.000001309266 -1332.54043161667 -0.000109860311 -1332.54043189261 -0.000000275937 -1332.54043186654 0.000000026069 -1332.54043189927 -0.000000032723 -1332.54043190039 -0.000000001129 -1332.54043190054 -0.000000000147 -1332.54043190054 -0.000000000003 -1332.54043190052 0.000000000021 -1332.54043190 17 1.328209771919e+03 -4.662893552582e+03 1.244244168218e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=47419048. IVT= 77872 IEndB= 77872 NGot= 2818572288 MDV= 2772495981 LenX= 2772495981 LenY= 2772476496 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= 9591 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= 17. Will process 18 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111 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= 2818571976 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=47346485. 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 8.08D-15 1.85D-09 XBig12= 3.09D+02 1.34D+01. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 8.08D-15 1.85D-09 XBig12= 1.50D+02 2.95D+00. 51 vectors produced by pass 2 Test12= 8.08D-15 1.85D-09 XBig12= 1.26D+00 2.10D-01. 51 vectors produced by pass 3 Test12= 8.08D-15 1.85D-09 XBig12= 3.37D-03 9.26D-03. 41 vectors produced by pass 4 Test12= 8.08D-15 1.85D-09 XBig12= 5.53D-07 1.09D-04. 13 vectors produced by pass 5 Test12= 8.08D-15 1.85D-09 XBig12= 7.32D-11 2.00D-06. 2 vectors produced by pass 6 Test12= 8.08D-15 1.85D-09 XBig12= 3.58D-14 3.15D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 260 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 104.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 139.192 0.000 127.362 -0.072 -0.016 47.969 269.079 0.001 239.871 -0.089 -0.024 72.536 (Enter /mnt/data/applications/G09/g09/l716.exe) PT345.400S 2017-04-22T21:19:54.000+02:00 -100.71840 -100.71840 -14.07405 -14.03845 -14.03844 -14.03747 -10.04713 -10.04712 -10.04193 -9.95202 -9.95201 -9.19744 -9.19741 -7.02348 -7.02348 -7.00999 -7.00999 -7.00824 -7.00824 -0.98931 -0.91900 -0.87789 -0.84573 -0.78253 -0.78008 -0.68934 -0.68226 -0.61113 -0.58161 -0.54357 -0.50077 -0.46098 -0.43879 -0.43853 -0.42369 -0.39992 -0.39114 -0.38472 -0.36928 -0.35539 -0.33950 -0.33757 -0.28684 -0.27981 -0.27747 -0.27107 -0.24477 -0.24378 -0.23062 -0.09843 -0.08190 -0.03917 -0.00586 0.03846 0.04950 0.07191 0.07985 0.11004 0.12079 0.13321 0.15240 0.17055 0.17093 0.17456 0.19155 0.21691 0.22936 0.23384 0.24051 0.26805 0.27228 0.28231 0.29589 0.30220 0.31676 0.32744 0.33660 0.35035 0.35304 0.37639 0.40024 0.42235 0.46214 0.47743 0.52255 0.53982 0.55114 0.55766 0.58406 0.60362 0.60995 0.65341 0.66751 0.67968 0.68188 0.69331 0.69798 0.71101 0.71869 0.74493 0.78048 0.78787 0.79514 0.85797 0.88635 0.93782 0.98496 1.03980 1.04656 1.06088 1.08360 1.11943 1.12899 1.19934 1.23613 1.32148 1.36766 1.45100 1.45727 5.85597 5.86819 5.87628 5.88650 5.89067 5.89704 8.75413 8.87446 22.35667 22.40115 22.40942 22.51045 22.54520 31.44440 31.46785 31.49718 31.51730 217.64931 217.78855 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl Cl N N N N C C C C C H H H H H H 0.023263 0.023262 -0.101362 0.017366 0.017340 0.108517 0.175345 -0.601594 -0.601582 -0.266255 -0.266263 0.213108 0.260695 0.262188 0.260998 0.213095 0.261880 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 Cl Cl N N N N C C C C C 0.023263 0.023262 -0.101362 0.017366 0.017340 0.108517 0.175345 0.134398 0.134390 -0.266255 -0.266263 0.00000 -2.37584069e+00 -5.17940739e-05 7.37711182e-04 1.39192114e+02 2.87284373e-04 1.27361974e+02 -7.24580850e-02 -1.61256842e-02 4.79694516e+01 -71.8138 -55.8495 -7.0167 -3.3340 0.0023 0.0034 0.0040 9.2274 85.4626 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -71.8095 -55.8363 85.4383 113.9189 145.6925 153.2217 191.1270 199.3042 285.6288 328.9870 338.0548 400.7306 434.9845 546.7017 571.3053 619.6976 670.8640 785.5972 790.1304 791.3431 877.8357 992.7812 1055.9792 1103.6094 1125.5997 1146.3996 1183.1485 1201.0568 1255.4379 1294.4257 1383.1289 1435.4412 1438.8151 1451.1290 1464.9538 1465.8096 1479.9507 1492.4553 1587.3857 2997.9005 3003.0836 3083.3937 3086.1388 3120.3435 3129.4336 1.0721 1.0396 3.0841 5.5005 12.5779 4.4294 17.0450 8.4854 4.2410 5.5314 5.2116 6.8171 15.0150 4.1954 7.2225 12.3543 11.2211 11.9545 13.1505 7.5364 11.7201 2.8264 1.5296 1.2343 1.3496 11.1437 11.1140 2.1733 5.2065 9.6321 8.8608 1.1368 1.3135 1.0378 2.6608 1.0442 1.0823 1.5696 4.4036 1.0331 1.0351 1.1002 1.1026 1.1028 1.1012 0.0033 0.0019 0.0133 0.0421 0.1573 0.0613 0.3669 0.1986 0.2039 0.3527 0.3509 0.6450 1.6739 0.7388 1.3889 2.7953 2.9755 4.3469 4.8372 2.7806 5.3212 1.6413 1.0050 0.8857 1.0074 8.6289 9.1664 1.8472 4.8349 9.5088 9.9873 1.3801 1.6021 1.2876 3.3645 1.3219 1.3967 2.0598 6.5377 5.4708 5.4999 6.1627 6.1872 6.3261 6.3538 0.2358 0.0006 0.0000 2.7322 0.4947 1.1650 0.3460 0.0006 5.6944 5.0087 11.7025 0.0377 7.5928 7.2485 8.3317 0.0001 1.5421 9.8171 158.3765 8.0005 4.4057 47.6142 19.1998 0.0046 1.0156 162.0729 150.1795 22.3174 0.0019 130.1377 507.0958 0.6029 34.8146 0.0052 405.3603 28.3452 19.1331 161.9273 640.0064 28.4769 46.3776 0.0016 32.8162 4.5390 31.5694 17 17 7 7 7 7 6 6 6 6 6 1 1 1 1 1 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 -0.04 0.00 0.00 -0.04 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.37 0.30 -0.21 -0.26 -0.29 0.20 -0.27 0.28 0.19 -0.25 0.00 0.00 0.33 -0.27 -0.19 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.44 0.32 -0.14 -0.14 -0.30 0.13 -0.16 -0.33 -0.15 0.16 0.00 0.00 -0.46 0.32 0.15 0.17 0.00 0.00 -0.08 0.00 0.00 0.08 0.00 0.00 0.00 0.00 0.00 -0.07 0.00 0.00 0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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