Gaussian 09 GINC-KIMIK2029 CBGUSER 000078490 EM64L-G09RevD.01 13-Jun-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 195.00499999999994 0 1 AuxInfo=1/0/N:11,12,7,8,5,6,9,10,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.2,12.2/rA:16ClClN2N2C3C3C3C3C3C3C3C3HHHH/rB:;;s3;;s5;s5;s6;s1s3s5;s2s4s6;s7;s8s11;s7;s8;s11;s12;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8936.inp" -scrdir="/scratch/" chk=000078490.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 000078490 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 35 35 14 14 12 12 12 12 12 12 12 12 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 1.0078250 1.0078250 1.0078250 1.0078250 3 3 2 2 0 0 0 0 0 0 0 0 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 (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 4 5 5 5 6 6 7 7 8 8 11 11 12 9 10 4 9 10 6 7 9 8 10 11 13 12 14 12 15 16 1.7227 1.7228 1.3591 1.3505 1.3507 1.4028 1.405 1.3905 1.4049 1.3904 1.3954 1.0865 1.3952 1.0867 1.3936 1.0862 1.0862 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 3 6 6 7 5 5 8 5 5 11 6 6 12 1 1 3 2 2 4 7 7 12 8 8 11 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 9 10 7 9 9 8 10 10 11 13 13 12 14 14 3 5 5 4 6 6 12 15 15 11 16 16 119.3228 119.3245 119.6419 117.3953 122.9628 119.6409 117.3768 122.9822 120.2678 121.9122 117.8199 120.2796 121.9065 117.8139 112.3286 124.3819 123.2895 112.3422 124.3667 123.2911 120.0863 119.9625 119.9512 120.0834 119.9658 119.9508 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 4 4 3 3 7 7 9 9 6 6 9 9 6 6 7 7 5 5 10 10 5 5 8 8 5 5 13 13 6 6 14 14 7 7 15 15 3 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 11 11 11 11 4 9 9 10 10 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 10 1 5 2 6 8 10 8 10 11 13 11 13 1 3 1 3 12 14 12 14 2 4 2 4 12 15 12 15 11 16 11 16 8 16 8 16 0.043 179.9409 -0.0295 179.9955 -0.0243 0.0282 -179.9722 -179.9768 0.0228 -0.0141 179.9932 179.9912 -0.0015 -179.971 -0.0041 0.0238 179.9906 -0.0284 179.9929 179.972 -0.0067 179.9686 -0.0092 -0.0318 179.9904 -0.0001 -179.9933 179.9929 -0.0003 0.0143 -179.9857 179.9938 -0.0062 0.0001 -179.9999 179.9932 -0.0068 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 90 100 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 16 16 16 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= 3916 NPrTT= 19568 LenC2= 3591 LenP2D= 12411. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 6.12D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 90 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.02066 0.02072 0.02087 0.02088 0.02100 0.02123 0.02154 0.02158 0.02164 0.02168 0.02256 0.02262 0.02263 0.14457 0.15075 0.16000 0.16000 0.16127 0.22000 0.22661 0.24494 0.24880 0.25000 0.25000 0.25001 0.29711 0.33286 0.33770 0.35207 0.35244 0.35254 0.35466 0.41506 0.42013 0.44501 0.44537 0.45713 0.45747 0.47334 0.47512 0.52967 0.62598 RFO step: Lambda=-8.13247598D-06. 1 2 0.00074057 0.00000078 0.00000073 0.00000015 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 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 3.44277 3.44277 2.66426 2.51723 2.51722 2.73553 2.69487 2.72523 2.69487 2.72523 2.64369 2.06724 2.64369 2.06724 2.69937 2.06913 2.06913 2.06614 2.06615 2.08636 2.01084 2.18599 2.08637 2.01085 2.18597 2.09153 2.07575 2.11591 2.09152 2.07574 2.11592 2.00573 2.07125 2.20620 2.00575 2.07124 2.20619 2.10530 2.09304 2.08485 2.10530 2.09303 2.08486 -0.00003 -3.14144 -0.00003 -3.14156 0.00004 -0.00006 3.14153 3.14154 -0.00006 0.00004 -3.14158 -3.14156 0.00000 3.14147 0.00008 -0.00011 -3.14151 0.00004 -3.14158 -3.14155 0.00003 -3.14158 0.00001 0.00001 3.14159 -0.00001 3.14157 -3.14157 0.00001 0.00000 3.14157 -3.14157 0.00000 -0.00001 -3.14159 3.14159 0.00002 -0.00033 -0.00033 0.00150 0.00011 0.00011 -0.00039 -0.00036 -0.00005 -0.00036 -0.00005 0.00039 -0.00003 0.00039 -0.00003 -0.00050 -0.00002 -0.00002 -0.00021 -0.00021 0.00008 0.00023 -0.00030 0.00007 0.00022 -0.00030 -0.00001 0.00029 -0.00028 -0.00001 0.00029 -0.00028 -0.00016 0.00017 -0.00002 -0.00016 0.00017 -0.00002 -0.00006 -0.00007 0.00014 -0.00006 -0.00007 0.00014 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00150 0.00150 0.00355 -0.00179 -0.00178 -0.00140 -0.00101 -0.00028 -0.00102 -0.00028 0.00056 -0.00028 0.00055 -0.00027 -0.00141 -0.00019 -0.00019 -0.00085 -0.00085 0.00025 -0.00006 -0.00019 0.00025 -0.00006 -0.00018 -0.00016 0.00109 -0.00093 -0.00016 0.00108 -0.00093 -0.00081 -0.00010 0.00091 -0.00080 -0.00011 0.00091 -0.00009 0.00023 -0.00014 -0.00009 0.00023 -0.00014 0.00002 0.00010 -0.00005 0.00002 0.00001 -0.00002 -0.00002 -0.00002 -0.00002 0.00002 0.00001 0.00002 0.00001 -0.00010 0.00006 -0.00010 0.00006 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00194 -0.00194 0.00147 0.00130 0.00130 -0.00039 -0.00041 0.00005 -0.00041 0.00005 0.00063 0.00008 0.00063 0.00008 -0.00026 0.00004 0.00004 -0.00005 -0.00006 0.00018 0.00057 -0.00076 0.00018 0.00057 -0.00075 -0.00011 0.00136 -0.00125 -0.00011 0.00136 -0.00125 -0.00015 0.00067 -0.00052 -0.00016 0.00068 -0.00051 -0.00007 -0.00090 0.00097 -0.00007 -0.00090 0.00097 0.00000 -0.00041 0.00015 -0.00009 -0.00009 0.00013 0.00013 0.00010 0.00011 -0.00010 -0.00003 -0.00008 0.00000 0.00038 -0.00021 0.00035 -0.00023 -0.00007 -0.00002 -0.00007 -0.00003 0.00003 0.00003 0.00004 0.00004 0.00003 0.00005 -0.00005 -0.00003 -0.00001 0.00004 -0.00006 -0.00001 0.00003 -0.00001 0.00001 -0.00004 -0.00044 -0.00044 0.00502 -0.00049 -0.00047 -0.00179 -0.00142 -0.00023 -0.00143 -0.00023 0.00119 -0.00020 0.00119 -0.00019 -0.00166 -0.00015 -0.00015 -0.00090 -0.00091 0.00043 0.00052 -0.00095 0.00043 0.00051 -0.00093 -0.00027 0.00245 -0.00218 -0.00027 0.00244 -0.00218 -0.00096 0.00057 0.00039 -0.00096 0.00057 0.00040 -0.00016 -0.00067 0.00083 -0.00016 -0.00066 0.00082 0.00002 -0.00031 0.00010 -0.00008 -0.00008 0.00010 0.00011 0.00007 0.00008 -0.00008 -0.00002 -0.00005 0.00001 0.00028 -0.00015 0.00025 -0.00018 -0.00006 -0.00002 -0.00007 -0.00003 0.00002 0.00002 0.00003 0.00003 0.00002 0.00004 -0.00004 -0.00002 0.00000 0.00004 -0.00004 -0.00001 0.00002 -0.00002 0.00000 -0.00004 3.44233 3.44233 2.66928 2.51675 2.51675 2.73375 2.69345 2.72500 2.69345 2.72500 2.64488 2.06705 2.64488 2.06705 2.69771 2.06898 2.06898 2.06524 2.06524 2.08679 2.01135 2.18504 2.08679 2.01136 2.18503 2.09126 2.07820 2.11373 2.09126 2.07819 2.11374 2.00478 2.07182 2.20659 2.00479 2.07181 2.20659 2.10514 2.09237 2.08568 2.10514 2.09237 2.08568 -0.00001 3.14144 0.00007 3.14155 -0.00004 0.00004 -3.14155 -3.14157 0.00003 -0.00004 3.14159 3.14157 0.00001 -3.14144 -0.00007 0.00014 3.14150 -0.00002 3.14159 3.14157 0.00000 -3.14156 0.00003 0.00004 -3.14156 0.00002 -3.14157 3.14158 -0.00001 0.00000 -3.14158 3.14157 -0.00001 0.00001 3.14158 3.14159 -0.00002 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001504 0.000233 0.002512 0.000741 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.975032e-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 4 5 5 5 6 6 7 7 8 8 11 11 12 9 10 4 9 10 6 7 9 8 10 11 13 12 14 12 15 16 1.8218 1.8218 1.4099 1.3321 1.3321 1.4476 1.4261 1.4421 1.4261 1.4421 1.399 1.0939 1.399 1.0939 1.4284 1.0949 1.0949 -DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = 0.0015|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = -0.0005|-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 4 3 6 6 7 5 5 8 5 5 11 6 6 12 1 1 3 2 2 4 7 7 12 8 8 11 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 9 10 7 9 9 8 10 10 11 13 13 12 14 14 3 5 5 4 6 6 12 15 15 11 16 16 118.3813 118.3817 119.5396 115.2124 125.248 119.5399 115.2134 125.2467 119.8357 118.9316 121.2326 119.8355 118.9312 121.2332 114.9201 118.674 126.4059 114.921 118.6736 126.4054 120.6246 119.9223 119.4531 120.6246 119.9218 119.4535 -DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 9 4 4 3 3 7 7 9 9 6 6 9 9 6 6 7 7 5 5 10 10 5 5 8 8 5 5 13 13 6 6 14 14 7 7 15 3 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 11 11 11 4 9 9 10 10 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 10 1 5 2 6 8 10 8 10 11 13 11 13 1 3 1 3 12 14 12 14 2 4 2 4 12 15 12 15 11 16 11 16 8 16 8 -0.0016 180.009 -0.0018 180.0017 0.0023 -0.0034 -180.0038 -180.0029 -0.0034 0.0024 180.0006 180.002 0.0001 -180.0068 0.0044 -0.0063 180.0048 0.0022 180.001 180.0027 0.0015 -179.9991 0.0003 0.0004 -180.0001 -0.0004 -180.0011 180.0015 0.0008 -0.0001 -180.0012 180.0011 0.0 -0.0008 180.0003 179.9999 -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 0 195.00499999999994 AuxInfo=1/0/N:11,12,7,8,5,6,9,10,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.2,12.2/rA:16ClClN2N2C3C3C3C3C3C3C3C3HHHH/rB:;;s3;;s5;s5;s6;s1s3s5;s2s4s6;s7;s8s11;s7;s8;s11;s12;/rC:;;;;;;;;;;;;;;;; 0.000000 6.101901 0.000000 2.561092 3.854253 0.000000 3.853811 2.561590 1.359100 0.000000 2.758023 4.020580 2.412206 2.779372 0.000000 4.020811 2.757861 2.779668 2.412392 1.402800 0.000000 3.137220 5.184730 3.703192 4.184386 1.405017 2.427243 0.000000 5.184780 3.137212 4.184560 3.703435 2.427125 1.404896 2.792500 0.000000 1.722697 4.397004 1.350474 2.338517 1.390523 2.386728 2.456345 3.677450 0.000000 4.396895 1.722800 2.338768 1.350741 2.386430 1.390447 3.677344 2.456398 2.682000 0.000000 4.532172 5.389123 4.840638 5.032495 2.428503 2.802187 1.395400 2.416225 3.719350 4.191712 0.000000 5.389271 4.532006 5.032541 4.840725 2.802216 2.428407 2.416395 1.395245 4.191827 3.719278 1.393600 0.000000 2.767474 6.160164 4.094174 4.848590 2.183713 3.425203 1.086532 3.878419 2.746847 4.567054 2.131395 3.385363 0.000000 6.160340 2.767458 4.848953 4.094602 3.425195 2.183660 3.878559 1.086671 4.567295 2.747017 3.385304 2.131304 4.964001 0.000000 5.143609 6.447984 5.808732 6.091783 3.412271 3.888381 2.154278 3.400066 4.605386 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-0.30046 -0.00050 -0.83199 -0.00017 1.58000 1.93819 0.58121 1.84491 -0.96673 0.56874 0.35056 -0.09935 -1.74840 0.72590 0.00142 0.00086 0.31407 0.73526 -0.32083 -0.00614 0.47944 0.29503 -0.98238 0.61173 -0.56461 -1.34429 0.47063 -1.30102 2.30883 -0.15665 -1.28602 2.31099 -1.57320 -0.26939 -2.53395 -0.65947 0.00006 -0.00007 -0.00989 -0.02462 -0.02724 0.01582 -0.09480 0.05789 -0.04679 -0.10143 -0.06032 0.02670 0.08001 0.05662 0.03832 0.02879 0.00422 -0.01888 -0.01939 0.01248 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 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 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 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 0.74384 1.22401 0.97483 1.00910 1.09918 0.89725 1.80359 1.78290 1.80185 0.22656 0.22828 0.22733 0.94172 0.67781 0.91259 0.94073 0.50483 0.93746 0.74384 1.22401 0.97483 1.00910 1.09917 0.89728 1.80360 1.78289 1.80185 0.22656 0.22828 0.22733 0.94180 0.67770 0.91259 0.94087 0.50476 0.93748 1.16001 0.82996 0.91208 0.77789 1.12012 0.88825 0.83687 0.20810 0.00778 0.26601 1.16001 0.82996 0.91210 0.77805 1.11983 0.88839 0.83685 0.20803 0.00791 0.26604 1.17422 0.81378 0.76048 0.33207 0.93810 0.93040 0.80327 -0.17566 -0.20951 0.19586 1.17422 0.81378 0.76050 0.33183 0.93818 0.93038 0.80330 -0.17580 -0.20948 0.19584 1.17435 0.81400 0.75407 0.54989 0.91703 0.96275 0.74863 0.02466 0.18272 0.22538 1.17435 0.81400 0.75406 0.54983 0.91708 0.96275 0.74868 0.02448 0.18272 0.22534 1.17429 0.81387 0.75148 0.68013 0.93647 0.83079 0.83301 0.18366 -0.01341 0.24687 1.17429 0.81387 0.75146 0.68034 0.93641 0.83073 0.83295 0.18368 -0.01338 0.24690 1.17439 0.81410 0.76047 0.51558 0.95082 0.93205 0.73762 0.10533 0.00229 0.22725 1.17439 0.81410 0.76047 0.51554 0.95087 0.93204 0.73765 0.10543 0.00218 0.22722 0.51403 0.22079 0.51397 0.22092 0.51807 0.23271 0.51805 0.23273 -6.6344 -0.0030 -0.0002 6.6344 -85.8536 -79.0951 -83.0486 -0.0038 -0.0001 0.0031 -3.1879 3.5707 -0.3828 -0.0038 -0.0001 0.0031 -117.4068 -0.0416 0.0284 -32.3212 -0.0218 0.0035 -7.1468 -0.0036 0.0058 -0.0005 -1364.3354 -1778.0769 -87.6320 0.1243 0.0344 0.1146 0.0266 0.0284 0.0038 -528.1905 -258.2432 -330.8931 0.0208 0.0005 0.0425 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.00499999999994 AuxInfo=1/0/N:11,12,7,8,5,6,9,10,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.2,12.2/rA:16ClClN2N2C3C3C3C3C3C3C3C3HHHH/rB:;;s3;;s5;s5;s6;s1s3s5;s2s4s6;s7;s8s11;s7;s8;s11;s12;/rC:;;;;;;;;;;;;;;;; 0.000000 6.313252 0.000000 2.671807 4.004929 0.000000 4.004919 2.671817 1.409865 0.000000 2.814272 4.130266 2.476767 2.859242 0.000000 4.130258 2.814269 2.859233 2.476755 1.447581 0.000000 3.169128 5.297143 3.786850 4.285278 1.426064 2.482881 0.000000 5.297151 3.169091 4.285271 3.786831 2.482887 1.426066 2.853760 0.000000 1.821833 4.496087 1.332063 2.355314 1.442131 2.440034 2.546991 3.758247 0.000000 4.496083 1.821837 2.355313 1.332056 2.440047 1.442130 3.758252 2.546977 2.676227 0.000000 4.567220 5.466016 4.921258 5.121779 2.444573 2.836144 1.398983 2.456338 3.800853 4.274258 0.000000 5.466040 4.567182 5.121781 4.921244 2.836148 2.444571 2.456337 1.398982 4.274260 3.800842 1.428446 0.000000 2.719226 6.262777 4.126755 4.913035 2.177093 3.469542 1.093938 3.947654 2.796245 4.616406 2.177366 3.455785 0.000000 6.262772 2.719162 4.913012 4.126717 3.469542 2.177089 3.947651 1.093936 4.616389 2.796213 3.455787 2.177370 5.041511 0.000000 5.175672 6.527122 5.900152 6.192232 3.438885 3.930959 2.164311 3.439997 4.703505 5.369120 1.094938 2.185745 2.512425 4.352295 0.000000 6.527151 5.175618 6.192231 5.900132 3.930963 3.438881 3.439999 2.164306 5.369122 4.703487 2.185749 1.094939 4.352296 2.512426 2.505240 0.000000 0.9969798 0.5992023 0.3742634 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= 140 140 140 140 140 MxSgAt= 16 MxSgA2= 16. 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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= 3916 NPrTT= 19568 LenC2= 3573 LenP2D= 12294. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 6.20D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 137 137 137 137 137 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -1335.95298011864 -1335.97551612579 -0.022536007149 -1336.07133006789 -0.095813942104 -1336.07281173735 -0.001481669457 -1336.09539973541 -0.022587998064 -1336.09603784623 -0.000638110823 -1336.09608774478 -0.000049898541 -1336.09609717579 -0.000009431015 -1336.09594997919 0.000147196603 -1336.09595022410 -0.000000244918 -1336.09594998221 0.000000241894 -1336.09595038504 -0.000000402832 -1336.09595040985 -0.000000024807 -1336.09595041124 -0.000000001393 -1336.09595041142 -0.000000000178 -1336.09595041142 0.000000000000 -1336.09595041 16 1.332439235803e+03 -4.780190995926e+03 1.298447108579e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56108778. IVT= 82518 IEndB= 82518 NGot= 939524096 MDV= 884939559 LenX= 884939559 LenY= 884918382 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.61016930e+00 -1.16174085e-03 -6.35201831e-05 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 17 7 7 6 6 6 6 6 6 6 6 1 1 1 1 -0.003158270 -0.040432381 0.000005689 -0.003155508 0.040343625 -0.000011417 0.003545139 -0.015806617 -0.000021172 0.003381702 0.015996538 0.000042939 -0.019209953 -0.023344321 -0.000019238 -0.019147251 0.023165603 0.000040216 -0.022319484 -0.007694002 0.000008344 -0.022295179 0.007935045 -0.000031052 0.039275642 0.023293066 -0.000013245 0.039492589 -0.023269183 -0.000015427 0.001337065 -0.021743049 -0.000003235 0.001210347 0.021660799 0.000016493 0.005292882 -0.005217660 -0.000000309 0.005295878 0.005130069 0.000004332 -0.004782280 -0.003590945 -0.000007286 -0.004763318 0.003573414 0.000004367 0.040432381 0.015850208 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1336.11371584865 -1336.11374842874 -0.000032580086 -1336.11373491316 0.000013515582 -1336.11375147725 -0.000016564097 -1336.11375212579 -0.000000648537 -1336.11375214010 -0.000000014306 -1336.11375215114 -0.000000011043 -1336.11375215128 -0.000000000145 -1336.11375215129 -0.000000000010 -1336.11375215129 0.000000000006 -1336.11375215 10 1.331543434486e+03 -4.743179585621e+03 1.280485370892e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56108778. IVT= 82518 IEndB= 82518 NGot= 939524096 MDV= 884939559 LenX= 884939559 LenY= 884918382 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= 10440 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 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 -100.727767 -100.727767 -14.064578 -14.064540 -10.024166 -10.024136 -9.978115 -9.977902 -9.954556 -9.954313 -9.953682 -9.953679 -9.206618 -9.206591 -7.032580 -7.032579 -7.018803 -7.018802 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0.39021 0.11839 1.00074 -0.30584 0.67613 -1.38313 -0.76296 -0.89538 -2.40182 -0.69865 0.85199 2.38197 -1.53651 -0.11758 2.58363 0.26711 0.00000 -0.00001 0.01418 -0.01672 -0.04809 0.03141 -0.09189 -0.04922 -0.04947 -0.07912 0.04337 0.05918 -0.08966 -0.04502 0.04754 -0.03931 0.01140 0.01917 -0.01842 -0.01040 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 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 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 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 0.74385 1.22398 0.97509 1.00955 1.09801 0.90942 1.80358 1.78136 1.80204 0.22691 0.22899 0.22765 0.93730 0.65053 0.91107 0.96144 0.54460 0.95981 0.74385 1.22398 0.97509 1.00955 1.09801 0.90942 1.80359 1.78136 1.80204 0.22691 0.22899 0.22765 0.93733 0.65049 0.91107 0.96148 0.54455 0.95981 1.16007 0.82992 0.91526 0.79388 1.11746 0.85907 0.84633 0.19426 0.01009 0.26939 1.16007 0.82992 0.91525 0.79388 1.11731 0.85924 0.84633 0.19405 0.01031 0.26939 1.17434 0.81385 0.75735 0.41025 0.91625 0.90687 0.78736 -0.17282 -0.20506 0.20999 1.17434 0.81385 0.75735 0.41025 0.91628 0.90683 0.78736 -0.17272 -0.20515 0.20999 1.17439 0.81401 0.75549 0.55645 0.90662 0.95991 0.74424 0.02628 0.16882 0.22355 1.17439 0.81401 0.75549 0.55645 0.90660 0.95993 0.74424 0.02626 0.16884 0.22355 1.17444 0.81390 0.75064 0.69515 0.92014 0.79427 0.81397 0.18033 -0.00434 0.24157 1.17444 0.81390 0.75064 0.69514 0.92015 0.79426 0.81397 0.18030 -0.00431 0.24156 1.17443 0.81413 0.76021 0.53248 0.94630 0.91858 0.73288 0.10275 -0.00050 0.23014 1.17443 0.81413 0.76021 0.53248 0.94632 0.91855 0.73288 0.10289 -0.00065 0.23014 0.50911 0.22541 0.50911 0.22541 0.51350 0.24146 0.51350 0.24146 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Cl Cl N N C C C C C C C C H H H H 0.004827 0.004825 0.004263 0.004263 0.401622 0.401607 -0.329761 -0.329761 -0.380067 -0.380060 -0.211393 -0.211394 0.265478 0.265479 0.245035 0.245035 0.00000 -2.66693688e+00 -1.15242302e-03 -6.58574501e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.7787 -0.0029 -0.0002 6.7787 -85.1498 -81.2648 -83.8090 -0.0017 -0.0001 0.0000 -1.7419 2.1431 -0.4012 -0.0017 -0.0001 0.0000 -118.9506 -0.0479 0.0007 -36.2931 -0.0203 -0.0011 -6.9267 -0.0033 0.0002 -0.0028 -1382.0409 -1908.9917 -89.0595 0.1285 -0.0140 0.1032 -0.0774 -0.0151 -0.0832 -557.9919 -264.0164 -352.8853 -0.0267 -0.0032 0.0393 0 -1336.1137522 2.94E-9 4.791E-4 -1.2950959,1.5933464,-0.2982505,-0.0012677,-0.0000894,-0.000023 C01 [X(C8H4Cl2N2)] -2.6669369 -0.0011524 -0.0000659 @ 0.000075729 0.000332195 -0.000005072 0.000075865 -0.000332231 0.000000655 0.000157512 -0.001574952 -0.000000545 0.000163377 0.001575833 -0.000004247 -0.000283031 0.000645542 -0.000000948 -0.000284370 -0.000640747 -0.000002584 0.001095315 -0.000190434 -0.000003856 0.001095928 0.000186998 0.000002215 -0.000387459 -0.000479385 0.000014283 -0.000392420 0.000477211 -0.000000813 -0.000456239 0.000691908 -0.000000172 -0.000455452 -0.000691563 0.000000823 -0.000273529 0.000031363 0.000000554 -0.000273801 -0.000030974 -0.000000077 0.000071508 -0.000076700 0.000000568 0.000071068 0.000075937 -0.000000783 195.00499999999994 AuxInfo=1/0/N:11,12,7,8,5,6,9,10,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.2,12.2/rA:16ClClN2N2C3C3C3C3C3C3C3C3HHHH/rB:;;s3;;s5;s5;s6;s1s3s5;s2s4s6;s7;s8s11;s7;s8;s11;s12;/rC:;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2132 CBGUSER 000078490 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 42 C1[X(C8H4Cl2N2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 195.00499999999994 0 1 AuxInfo=1/0/N:11,12,7,8,5,6,9,10,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.2,12.2/rA:16ClClN2N2C3C3C3C3C3C3C3C3HHHH/rB:;;s3;;s5;s5;s6;s1s3s5;s2s4s6;s7;s8s11;s7;s8;s11;s12;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25995.inp" -scrdir="/scratch/" chk=000078490-Freq.chk nprocshared=8 mem=31GB #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 000078490 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 35 35 14 14 12 12 12 12 12 12 12 12 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 1.0078250 1.0078250 1.0078250 1.0078250 3 3 2 2 0 0 0 0 0 0 0 0 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 (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| 0.001576 0.000479 0.003330 0.001230 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.039922e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 795.0370671368 144 328 144 50 50 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 16 16 16 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.00499999999994 AuxInfo=1/0/N:11,12,7,8,5,6,9,10,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.2,12.2/rA:16ClClN2N2C3C3C3C3C3C3C3C3HHHH/rB:;;s3;;s5;s5;s6;s1s3s5;s2s4s6;s7;s8s11;s7;s8;s11;s12;/rC:;;;;;;;;;;;;;;;; 0.000000 6.313252 0.000000 2.671806 4.004929 0.000000 4.004918 2.671817 1.409865 0.000000 2.814272 4.130266 2.476766 2.859242 0.000000 4.130257 2.814269 2.859232 2.476755 1.447581 0.000000 3.169128 5.297143 3.786850 4.285279 1.426065 2.482881 0.000000 5.297150 3.169091 4.285271 3.786831 2.482886 1.426066 2.853760 0.000000 1.821833 4.496087 1.332062 2.355314 1.442131 2.440033 2.546992 3.758247 0.000000 4.496082 1.821837 2.355313 1.332056 2.440047 1.442130 3.758252 2.546977 2.676227 0.000000 4.567219 5.466016 4.921257 5.121779 2.444573 2.836144 1.398983 2.456337 3.800853 4.274257 0.000000 5.466040 4.567181 5.121780 4.921244 2.836148 2.444571 2.456338 1.398982 4.274260 3.800842 1.428446 0.000000 2.719226 6.262777 4.126755 4.913035 2.177093 3.469542 1.093938 3.947653 2.796245 4.616406 2.177366 3.455785 0.000000 6.262772 2.719163 4.913011 4.126717 3.469542 2.177089 3.947652 1.093936 4.616389 2.796213 3.455786 2.177369 5.041510 0.000000 5.175672 6.527123 5.900152 6.192232 3.438885 3.930960 2.164311 3.439997 4.703505 5.369120 1.094939 2.185746 2.512425 4.352295 0.000000 6.527151 5.175619 6.192231 5.900133 3.930963 3.438882 3.440000 2.164306 5.369123 4.703487 2.185749 1.094939 4.352296 2.512425 2.505240 0.000000 C8H4Cl2N2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.00499999999994 AuxInfo=1/0/N:11,12,7,8,5,6,9,10,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.2,12.2/rA:16ClClN2N2C3C3C3C3C3C3C3C3HHHH/rB:;;s3;;s5;s5;s6;s1s3s5;s2s4s6;s7;s8s11;s7;s8;s11;s12;/rC:;;;;;;;;;;;;;;;; 0.9969799 0.5992024 0.3742635 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= 3916 NPrTT= 19568 LenC2= 3573 LenP2D= 12294. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 6.20D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 137 137 137 137 137 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -1335.98540841665 -1335.99489669342 -0.009488276772 -1336.07977037437 -0.084873680952 -1336.06443740797 0.015332966401 -1336.10484569315 -0.040408285181 -1336.11351789324 -0.008672200084 -1336.11383260887 -0.000314715632 -1336.11387647768 -0.000043868809 -1336.11387726439 -0.000000786708 -1336.11375180478 0.000125459607 -1336.11375207845 -0.000000273667 -1336.11375199228 0.000000086166 -1336.11375214376 -0.000000151480 -1336.11375214700 -0.000000003242 -1336.11375214789 -0.000000000890 -1336.11375214790 -0.000000000005 -1336.11375214792 -0.000000000028 -1336.11375214793 -0.000000000006 -1336.11375215 18 1.331543435004e+03 -4.743179665283e+03 1.280485410994e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=56109298. IVT= 83038 IEndB= 83038 NGot= 4160749568 MDV= 4106164511 LenX= 4106164511 LenY= 4106143334 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= 10440 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= 16. Will process 17 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111 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= 4160749260 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=56031346. 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 9.22D-15 1.96D-09 XBig12= 4.43D+02 1.37D+01. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 9.22D-15 1.96D-09 XBig12= 2.33D+02 4.42D+00. 48 vectors produced by pass 2 Test12= 9.22D-15 1.96D-09 XBig12= 2.13D+00 2.33D-01. 48 vectors produced by pass 3 Test12= 9.22D-15 1.96D-09 XBig12= 4.83D-03 1.16D-02. 46 vectors produced by pass 4 Test12= 9.22D-15 1.96D-09 XBig12= 2.90D-06 2.88D-04. 15 vectors produced by pass 5 Test12= 9.22D-15 1.96D-09 XBig12= 1.39D-10 1.91D-06. 2 vectors produced by pass 6 Test12= 9.22D-15 1.96D-09 XBig12= 1.49D-14 1.78D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 255 with 51 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 117.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 163.583 0.000 145.313 0.010 0.002 43.535 355.717 -0.001 338.291 0.024 0.004 64.050 (Enter /mnt/data/applications/G09/g09/l716.exe) PT378S 2017-06-13T10:09:50.000+02:00 -100.72777 -100.72777 -14.06458 -14.06454 -10.02417 -10.02414 -9.97812 -9.97790 -9.95456 -9.95431 -9.95368 -9.95368 -9.20662 -9.20659 -7.03258 -7.03258 -7.01880 -7.01880 -7.01794 -7.01794 -0.97026 -0.84673 -0.83546 -0.79631 -0.74539 -0.74421 -0.72866 -0.62610 -0.62578 -0.57668 -0.53347 -0.50760 -0.47721 -0.44633 -0.43323 -0.42880 -0.42294 -0.41268 -0.37137 -0.36236 -0.35760 -0.34860 -0.30124 -0.30102 -0.29428 -0.28193 -0.27902 -0.27873 -0.24789 -0.22271 -0.12335 -0.11004 -0.05311 -0.05049 -0.02968 -0.01258 0.07993 0.08617 0.09826 0.10799 0.12235 0.13883 0.15081 0.17208 0.17980 0.19129 0.22570 0.22645 0.22763 0.23237 0.27183 0.27188 0.27588 0.31427 0.32963 0.33000 0.34044 0.34192 0.34883 0.36295 0.38004 0.38392 0.39014 0.39231 0.40538 0.41179 0.42190 0.42668 0.44104 0.49443 0.51465 0.53242 0.54611 0.54908 0.57179 0.58362 0.60622 0.63104 0.64480 0.65287 0.65310 0.66772 0.67717 0.70055 0.70745 0.75644 0.78880 0.81857 0.84634 0.84992 0.90089 0.94140 0.94954 0.97224 1.02421 1.09722 1.12137 1.13619 1.14981 1.19578 1.24858 1.38354 1.42652 1.44437 5.85301 5.86030 5.88670 5.89303 5.89739 5.91883 8.76172 8.87242 22.20645 22.44892 22.52899 22.54226 22.58338 22.63982 22.65993 22.72891 31.44571 31.49306 217.65799 217.78544 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Cl Cl N N C C C C C C C C H H H H 0.004828 0.004826 0.004263 0.004263 0.401622 0.401608 -0.329762 -0.329760 -0.380066 -0.380061 -0.211393 -0.211394 0.265479 0.265479 0.245035 0.245034 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 Cl Cl N N C C C C C C C C 0.004828 0.004826 0.004263 0.004263 0.401622 0.401608 -0.064283 -0.064281 -0.380066 -0.380061 0.033642 0.033640 0.00000 -2.26966875e-05 2.66693595e+00 6.55379003e-05 1.63582659e+02 -2.40627256e-04 1.45313323e+02 9.64072296e-03 1.57794842e-03 4.35352804e+01 -13.4909 -0.0024 -0.0018 0.0007 2.4446 5.6069 80.8917 107.3379 179.0698 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 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 80.8912 107.3379 179.0698 201.6863 206.1069 312.9604 337.1352 404.8641 422.4061 438.6965 479.8848 510.0008 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