Gaussian 09 GINC-KIMIK2123 CBGUSER 000035575 EM64L-G09RevD.01 5-May-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 260.4640999999999 0 1 AuxInfo=1/0/N:9,10,15,8,13,12,11,14,1,2,3,7,6,5,4/E:(1,2)(9,10,11)/CRV:5.3,6.3,7.3,12.2,13.2,14.2/rA:25ClClClON2N2N2CCCC3C3C3CCHHHHHHHHHH/rB:;;;;;;s4;s8;s8;s4s5s6;s5s7;s6s7;s1s2s3s12;s13;s8;s9;s9;s9;s10;s10;s10;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2204.inp" -scrdir="/scratch/" chk=000035575.chk nprocshared=8 mem=31GB #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 000035575 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 35 35 35 16 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 2 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 2 3 4 4 5 5 6 6 7 7 8 8 8 9 9 9 10 10 10 12 13 15 15 15 14 14 14 8 11 11 12 11 13 12 13 9 10 16 17 18 19 20 21 22 14 15 23 24 25 1.8107 1.8086 1.8098 1.4243 1.3691 1.3455 1.3428 1.3456 1.3427 1.3427 1.3428 1.5211 1.5211 1.0988 1.0942 1.0954 1.0955 1.0948 1.0924 1.0962 1.4908 1.4909 1.0942 1.0945 1.0944 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 8 11 11 12 4 4 4 9 9 10 8 8 8 17 17 18 8 8 8 20 20 21 4 4 5 5 5 7 6 6 7 1 1 1 2 2 3 13 13 13 23 23 24 4 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 11 12 13 13 9 10 16 10 16 16 17 18 19 18 19 19 20 21 22 21 22 22 5 6 6 7 14 14 7 15 15 2 3 12 3 12 12 23 24 25 24 25 25 116.6974 113.6052 113.6052 113.3731 109.2211 109.2244 110.5162 111.8718 106.61 109.3773 111.4316 110.365 110.9049 108.6296 108.705 106.6544 110.892 112.9299 110.5136 107.7738 108.23 106.2783 116.9483 116.8914 126.1603 126.6297 116.6783 116.6919 126.6265 116.6735 116.7 105.5644 107.8787 110.8303 105.781 115.7332 110.614 109.841 111.3032 110.1934 108.4586 108.8016 108.179 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 11 11 11 8 8 12 12 11 11 13 13 11 11 13 13 12 12 4 4 4 10 10 10 16 16 16 4 4 4 9 9 9 16 16 16 5 5 5 7 7 7 6 6 6 7 7 7 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 13 13 13 13 13 13 8 8 8 11 11 11 11 12 12 11 11 13 13 12 12 13 13 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 15 15 15 15 15 15 9 10 16 5 6 4 6 7 14 4 5 7 15 5 14 6 15 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 1 2 3 1 2 3 23 24 25 23 24 25 148.6768 -88.6802 31.6955 29.9646 -149.9947 -179.9855 -0.0304 0.0351 179.9912 179.9788 0.0236 -0.0201 -179.9862 -0.0321 -179.9882 0.0239 179.9899 -179.4485 -58.6669 59.3047 59.5065 -179.7119 -61.7403 -60.0206 60.761 178.7325 -178.0033 60.9158 -57.9813 -56.9602 -178.041 63.0619 60.9255 -60.1554 -179.0525 -119.9604 0.1768 120.4321 60.0002 -179.8626 -59.6073 -110.7501 9.3818 129.3964 69.2803 -170.5877 -50.5731 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 125 150 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7503 NPrTT= 36388 LenC2= 6547 LenP2D= 20503. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 2.32D-03 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 125 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00085 0.00335 0.00480 0.00729 0.00953 0.01951 0.02013 0.02430 0.02460 0.02639 0.03516 0.03822 0.05190 0.05582 0.05616 0.05755 0.05792 0.05978 0.07283 0.07530 0.07836 0.10909 0.12018 0.15211 0.15807 0.15998 0.16000 0.16010 0.16028 0.16078 0.16105 0.16269 0.16651 0.18374 0.22572 0.23658 0.24684 0.24845 0.25002 0.25005 0.25095 0.25155 0.25344 0.25720 0.27139 0.27833 0.30363 0.30758 0.31322 0.32744 0.33960 0.34083 0.34152 0.34182 0.34263 0.34299 0.34311 0.34343 0.34375 0.34635 0.34872 0.36897 0.51122 0.51558 0.53902 0.56248 0.56439 0.57266 0.58025 RFO step: Lambda=-5.52021526D-08. 1 2 3 0.00146121 0.00000177 0.00000000 0.00000168 0.00000011 0.00000011 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 3.53775 3.49354 3.50816 2.87906 2.56530 2.59496 2.56179 2.58807 2.57915 2.56392 2.60823 2.88766 2.89713 2.08758 2.08801 2.08437 2.08570 2.08872 2.08334 2.08641 2.90258 2.83584 2.08853 2.07686 2.08656 2.07305 1.99691 2.01140 2.00766 1.81903 1.89658 1.86437 1.99667 1.95285 1.92584 1.91272 1.93700 1.93327 1.89301 1.89383 1.89299 1.91065 1.93801 1.92999 1.88497 1.88987 1.90917 2.08694 2.01326 2.18296 2.20005 2.05565 2.02716 2.16736 2.06667 2.04915 1.89644 1.90112 1.88122 1.89619 1.96375 1.92408 1.91965 1.92531 1.92181 1.91326 1.86017 1.92262 2.74281 -1.40453 0.67315 -0.01701 3.13233 -3.13434 -0.00130 0.00613 3.11910 3.12924 -0.00413 0.00561 -3.13959 -0.00484 -3.11821 -0.00153 -3.13955 -3.11126 -1.02092 1.08291 1.10329 -3.08955 -0.98573 -1.10310 0.98725 3.09107 -3.07303 1.13049 -0.99225 -1.04885 -3.12852 1.03193 1.17147 -0.90820 -3.03094 -1.88397 0.20659 2.32622 1.23184 -2.96079 -0.84115 -2.04665 0.06593 2.19163 1.09158 -3.07903 -0.95333 -0.00002 0.00003 0.00003 0.00006 0.00004 -0.00004 0.00002 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00003 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00004 0.00003 0.00000 0.00000 0.00000 0.00001 0.00000 0.00003 0.00001 -0.00003 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00002 -0.00001 0.00000 -0.00001 -0.00003 -0.00001 -0.00003 -0.00016 -0.00005 0.00022 0.00009 0.00000 0.00002 -0.00002 -0.00001 0.00001 0.00003 -0.00003 0.00001 -0.00005 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00003 0.00001 0.00002 0.00001 -0.00002 -0.00001 0.00000 0.00003 0.00000 0.00001 -0.00009 -0.00003 0.00003 0.00004 0.00002 0.00001 0.00002 0.00003 -0.00002 -0.00002 -0.00003 -0.00001 0.00001 0.00000 0.00000 0.00002 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00004 -0.00004 -0.00001 0.00000 0.00001 0.00002 0.00006 0.00025 0.00002 -0.00005 -0.00029 0.00000 0.00000 0.00000 -0.00010 0.00004 0.00006 0.00010 0.00010 0.00006 0.00031 0.00018 -0.00005 0.00009 -0.00011 0.00036 0.00004 -0.00009 0.00012 -0.00039 0.00013 -0.00034 -0.00013 0.00037 -0.00020 -0.00020 -0.00020 -0.00011 -0.00011 -0.00011 -0.00020 -0.00020 -0.00021 -0.00010 -0.00011 -0.00009 -0.00013 -0.00013 -0.00012 -0.00002 -0.00003 -0.00001 -0.00266 -0.00250 -0.00272 -0.00223 -0.00208 -0.00229 0.00146 0.00133 0.00141 0.00099 0.00087 0.00094 -0.00002 0.00009 0.00000 0.00016 0.00004 -0.00007 0.00003 0.00000 -0.00002 -0.00002 0.00002 -0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00003 -0.00001 -0.00001 -0.00002 -0.00003 0.00000 0.00002 -0.00007 -0.00001 -0.00003 -0.00002 -0.00012 0.00020 -0.00005 -0.00002 -0.00004 0.00003 0.00000 0.00001 -0.00011 0.00005 0.00002 0.00003 0.00001 0.00001 0.00004 0.00000 -0.00006 0.00000 0.00000 -0.00003 0.00003 0.00000 -0.00008 0.00008 0.00003 -0.00001 -0.00002 0.00000 -0.00004 0.00006 -0.00003 0.00003 -0.00001 0.00002 -0.00001 -0.00005 0.00013 0.00003 -0.00012 -0.00083 -0.00082 -0.00070 0.00019 0.00011 -0.00001 0.00007 -0.00018 0.00004 0.00010 0.00002 -0.00002 -0.00022 0.00018 -0.00003 -0.00007 0.00013 -0.00038 -0.00030 -0.00033 -0.00053 -0.00046 -0.00049 -0.00053 -0.00045 -0.00048 -0.00016 -0.00017 -0.00021 -0.00018 -0.00019 -0.00023 -0.00023 -0.00024 -0.00028 -0.00055 -0.00050 -0.00053 -0.00035 -0.00031 -0.00034 -0.00173 -0.00155 -0.00174 -0.00191 -0.00174 -0.00193 -0.00018 0.00005 0.00021 0.00025 0.00005 -0.00004 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00006 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 -0.00004 -0.00001 -0.00002 0.00001 0.00000 -0.00009 0.00000 0.00000 -0.00003 -0.00010 0.00011 -0.00008 0.00001 0.00000 0.00005 0.00002 0.00003 -0.00008 0.00003 0.00000 0.00000 0.00000 0.00002 0.00004 0.00000 -0.00005 -0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00004 0.00004 0.00002 -0.00001 -0.00001 0.00001 0.00003 0.00030 -0.00002 -0.00002 -0.00030 0.00002 -0.00001 -0.00005 0.00004 0.00006 -0.00006 -0.00073 -0.00072 -0.00064 0.00050 0.00029 -0.00007 0.00016 -0.00028 0.00040 0.00014 -0.00008 0.00010 -0.00061 0.00030 -0.00037 -0.00020 0.00050 -0.00057 -0.00050 -0.00054 -0.00064 -0.00057 -0.00061 -0.00073 -0.00066 -0.00069 -0.00026 -0.00028 -0.00030 -0.00031 -0.00033 -0.00035 -0.00026 -0.00027 -0.00030 -0.00320 -0.00300 -0.00324 -0.00259 -0.00238 -0.00263 -0.00027 -0.00022 -0.00033 -0.00092 -0.00087 -0.00098 3.53756 3.49359 3.50837 2.87931 2.56535 2.59491 2.56180 2.58806 2.57914 2.56392 2.60822 2.88765 2.89708 2.08758 2.08802 2.08436 2.08570 2.08874 2.08332 2.08641 2.90254 2.83583 2.08851 2.07687 2.08657 2.07296 1.99690 2.01140 2.00764 1.81892 1.89669 1.86429 1.99668 1.95285 1.92589 1.91274 1.93703 1.93319 1.89304 1.89383 1.89299 1.91065 1.93803 1.93003 1.88497 1.88982 1.90915 2.08695 2.01324 2.18296 2.20006 2.05561 2.02720 2.16738 2.06666 2.04914 1.89646 1.90115 1.88152 1.89618 1.96373 1.92378 1.91967 1.92530 1.92176 1.91330 1.86023 1.92256 2.74208 -1.40525 0.67251 -0.01651 3.13262 -3.13441 -0.00114 0.00585 3.11950 3.12938 -0.00420 0.00571 -3.14020 -0.00454 -3.11858 -0.00173 -3.13905 -3.11183 -1.02142 1.08237 1.10264 -3.09013 -0.98634 -1.10382 0.98659 3.09038 -3.07329 1.13021 -0.99255 -1.04916 -3.12885 1.03158 1.17121 -0.90848 -3.03124 -1.88717 0.20359 2.32298 1.22925 -2.96317 -0.84378 -2.04692 0.06571 2.19130 1.09065 -3.07990 -0.95431 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000062 0.000014 0.007876 0.001461 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.601963e-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 R22 R23 R24 R25 1 2 3 4 4 5 5 6 6 7 7 8 8 8 9 9 9 10 10 10 12 13 15 15 15 14 14 14 8 11 11 12 11 13 12 13 9 10 16 17 18 19 20 21 22 14 15 23 24 25 1.8721 1.8487 1.8564 1.5235 1.3575 1.3732 1.3556 1.3695 1.3648 1.3568 1.3802 1.5281 1.5331 1.1047 1.1049 1.103 1.1037 1.1053 1.1025 1.1041 1.536 1.5007 1.1052 1.099 1.1042 -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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 8 11 11 12 4 4 4 9 9 10 8 8 8 17 17 18 8 8 8 20 20 21 4 4 5 5 5 7 6 6 7 1 1 1 2 2 3 13 13 13 23 23 24 4 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 11 12 13 13 9 10 16 10 16 16 17 18 19 18 19 19 20 21 22 21 22 22 5 6 6 7 14 14 7 15 15 2 3 12 3 12 12 23 24 25 24 25 25 118.7768 114.4144 115.245 115.0306 104.2225 108.666 106.8206 114.4006 111.8898 110.3423 109.591 110.9822 110.7682 108.4615 108.5084 108.4605 109.4723 111.0396 110.5803 108.0008 108.2815 109.3873 119.5727 115.3514 125.0743 126.0536 117.78 116.1476 124.1808 118.4114 117.4075 108.6581 108.9264 107.786 108.6438 112.5148 110.2418 109.9878 110.3123 110.1116 109.622 106.5797 110.1578 -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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 11 11 11 8 8 12 12 11 11 13 13 11 11 13 13 12 12 4 4 4 10 10 10 16 16 16 4 4 4 9 9 9 16 16 16 5 5 5 7 7 7 6 6 6 7 7 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 13 13 13 13 13 8 8 8 11 11 11 11 12 12 11 11 13 13 12 12 13 13 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 15 15 15 15 15 9 10 16 5 6 4 6 7 14 4 5 7 15 5 14 6 15 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 1 2 3 1 2 3 23 24 25 23 24 157.1512 -80.4737 38.5686 -0.9746 179.469 -179.5844 -0.0742 0.3514 178.711 179.292 -0.2365 0.3213 -179.8854 -0.2772 -178.6605 -0.0877 -179.8828 -178.2622 -58.4943 62.0459 63.2136 -177.0184 -56.4782 -63.2028 56.5651 177.1053 -176.0715 64.772 -56.8519 -60.0946 -179.2511 59.125 67.1203 -52.0362 -173.6601 -107.9435 11.8368 133.2828 70.5792 -169.6406 -48.1946 -117.2646 3.7774 125.571 62.5427 -176.4152 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 260.4640999999999 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7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 O 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 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 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 0.74387 1.22397 0.97484 1.01088 1.09453 0.90677 1.79702 1.80378 1.78644 0.22764 0.22692 0.22877 0.85209 0.94027 0.71477 0.81338 0.93631 0.56430 0.74387 1.22397 0.97497 1.01035 1.09683 0.89716 1.80016 1.78368 1.80339 0.22720 0.22902 0.22703 0.89400 0.67950 0.93433 0.83660 0.54226 0.93313 0.74387 1.22397 0.97485 1.01086 1.09471 0.90683 1.79308 1.80378 1.79037 0.22807 0.22691 0.22831 0.80073 0.94045 0.76631 0.73279 0.93530 0.64347 1.13227 0.85939 0.94650 0.87761 1.05181 1.18494 1.22672 0.20898 0.28992 0.40967 1.15970 0.83023 0.89240 0.71107 0.95857 1.12851 0.87514 -0.04570 0.22409 0.29581 1.15976 0.83020 0.89872 0.72214 1.02034 1.06267 0.86203 0.01551 0.11597 0.27033 1.15973 0.83022 0.89515 0.72250 1.15017 0.93487 0.86818 0.26227 -0.15478 0.26804 1.17438 0.81410 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-3644.6493 -2010.0291 -497.7668 215.2683 -31.3320 252.2531 2.4758 -0.9976 -0.9203 -971.5537 -668.5185 -433.8703 -3.3506 -11.7500 59.9159 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 260.4640999999999 AuxInfo=1/0/N:9,10,15,8,13,12,11,14,1,2,3,7,6,5,4/E:(1,2)(9,10,11)/CRV:5.3,6.3,7.3,12.2,13.2,14.2/rA:25ClClClON2N2N2CCCC3C3C3CCHHHHHHHHHH/rB:;;;;;;s4;s8;s8;s4s5s6;s5s7;s6s7;s1s2s3s12;s13;s8;s9;s9;s9;s10;s10;s10;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.022729 0.000000 3.034079 3.009711 0.000000 5.842107 5.033723 6.149890 0.000000 3.665983 2.935193 3.903028 2.359753 0.000000 5.125287 5.270131 5.204164 2.304461 2.433660 0.000000 3.246274 4.070353 3.065310 4.083024 2.417348 2.425772 0.000000 6.093293 4.691682 6.496188 1.523532 2.772309 3.713280 5.022542 0.000000 7.340903 6.092564 7.994852 2.408350 4.186940 4.671488 6.313588 1.528083 0.000000 6.606236 4.598727 6.359734 2.483270 3.223310 4.364768 5.426348 1.533097 2.573135 0.000000 4.738980 4.298755 4.950569 1.357500 1.373191 1.369548 2.726073 2.480969 3.656943 3.173319 0.000000 2.760559 2.819857 2.789032 3.551148 1.355639 2.722885 1.356767 4.127249 5.523557 4.467660 2.293969 0.000000 4.447188 5.116348 4.362832 3.531707 2.742957 1.364828 1.380217 4.790245 5.892686 5.321657 2.309287 2.308776 0.000000 1.872095 1.848701 1.856438 4.836111 2.477490 4.258515 2.456989 5.059245 6.492703 5.225946 3.711164 1.535979 3.710073 0.000000 5.428387 6.484584 5.226747 4.766889 4.243511 2.462469 2.462485 6.145666 7.117901 6.677887 3.692963 3.682101 1.500662 4.918701 0.000000 5.283736 3.948083 6.038567 2.124989 2.431117 3.931620 4.780767 1.104702 2.194108 2.179048 2.607679 3.724782 4.799415 4.434564 6.232104 0.000000 7.794690 6.289279 8.501020 3.391738 4.845238 5.670626 7.116780 2.165218 1.104928 2.851928 4.551039 6.189193 6.833314 6.969212 8.120051 2.551529 0.000000 7.259982 6.444086 8.273953 2.632464 4.393952 4.642835 6.336621 2.181447 1.103001 3.523748 3.777053 5.650672 5.847222 6.666891 6.990832 2.529783 1.791464 0.000000 8.145617 6.862310 8.539360 2.660545 4.766622 4.835470 6.737198 2.179282 1.103706 2.817727 4.012390 6.080575 6.145019 7.171347 7.249903 3.108651 1.792565 1.790461 0.000000 7.120162 4.836575 6.956606 3.446536 4.034185 5.419356 6.336363 2.168371 2.826951 1.105304 4.169473 5.259950 6.343960 5.796535 7.734893 2.557999 2.659183 3.842184 3.160103 0.000000 5.931154 3.772135 5.360471 2.777693 2.694227 4.147472 4.768493 2.186181 3.523248 1.102457 2.975556 3.760336 4.868303 4.385841 6.254223 2.483941 3.844058 4.352806 3.832751 1.786126 0.000000 7.452476 5.536445 6.970030 2.706020 3.902100 4.496633 5.859978 2.181603 2.836155 1.104080 3.536005 5.089109 5.549517 5.998542 6.768673 3.095722 3.229348 3.829794 2.632606 1.790614 1.800697 0.000000 5.810201 6.713086 5.039134 5.415713 4.732486 3.170496 2.779495 6.746695 7.815645 7.060207 4.311850 4.036473 2.146461 5.123495 1.105201 6.872371 8.797024 7.807444 7.893622 8.119266 6.520782 7.088616 0.000000 6.340384 7.261357 6.237946 4.726551 4.747326 2.538303 3.379698 6.207689 6.988706 6.809395 3.900753 4.453685 2.145901 5.813966 1.099027 6.440977 8.047599 6.808329 6.988891 7.892859 6.540271 6.765597 1.801421 0.000000 5.183280 6.746675 5.375614 5.465461 4.732750 3.219253 2.726509 6.789481 7.740143 7.446890 4.345197 4.003628 2.147245 5.054466 1.104162 6.732066 8.718483 7.498574 7.973322 8.465917 7.012587 7.643258 1.771180 1.806488 0.000000 0.5361010 0.2982503 0.2265285 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= 187 187 187 187 187 MxSgAt= 25 MxSgA2= 25. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7503 NPrTT= 36388 LenC2= 6513 LenP2D= 20322. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 2.60D-03 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 188 188 188 188 188 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1929.18892506589 -1929.18823448225 0.000690583640 -1929.42987744679 -0.241642964536 -1929.44424871435 -0.014371267564 -1929.50151127622 -0.057262561866 -1929.50508836363 -0.003577087410 -1929.50530411472 -0.000215751091 -1929.50536781361 -0.000063698893 -1929.50537064739 -0.000002833782 -1929.50553347061 -0.000162823212 -1929.50553355545 -0.000000084848 -1929.50553358989 -0.000000034440 -1929.50553383465 -0.000000244752 -1929.50553386460 -0.000000029953 -1929.50553386554 -0.000000000945 -1929.50553386553 0.000000000010 -1929.50553386556 -0.000000000025 -1929.50553387 17 1.924247867013e+03 -7.348076789728e+03 2.100565183166e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739634. IVT= 134224 IEndB= 134224 NGot= 4160749568 MDV= 3981717275 LenX= 3981717275 LenY= 3981679198 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.66759383e-01 2.16527987e-01 2.91138417e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 17 17 17 8 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.011598775 0.007954519 0.024616599 -0.019571278 -0.016768517 -0.002187192 0.016132088 0.008003331 -0.021856011 0.013006724 0.043225185 -0.002713529 0.007011212 -0.010097066 0.003715000 -0.016484973 0.002386297 -0.004329623 0.014483768 -0.011707008 0.001039117 -0.017006950 -0.043972677 0.010439525 -0.003384598 0.012660362 -0.003050435 -0.000966397 -0.007953759 -0.007987153 -0.029952621 -0.002182874 -0.005539058 -0.002170030 -0.011291568 0.000577781 0.008357038 0.041244346 0.000414671 0.011654396 -0.015711361 0.000574330 -0.002842073 0.006580209 0.003706463 0.008688098 -0.000112615 0.002297097 -0.000031443 -0.005690741 0.001726498 -0.000317600 0.003862499 0.005392460 -0.003903458 -0.000096784 -0.005309389 -0.003431746 -0.004947873 0.002719799 0.006866360 0.000041218 0.002618257 -0.006397071 0.002239473 -0.003582115 0.006079215 0.001577763 -0.004333145 -0.004342990 0.000724079 -0.001164599 0.006925553 0.000033565 0.002214653 0.043972677 0.012407470 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1929.52750730347 -1929.52789979472 -0.000392491252 -1929.52790356561 -0.000003770888 -1929.52790442194 -0.000000856332 -1929.52797721590 -0.000072793952 -1929.52797663952 0.000000576375 -1929.52797753598 -0.000000896456 -1929.52797774448 -0.000000208500 -1929.52797777247 -0.000000027989 -1929.52797777367 -0.000000001209 -1929.52797777374 -0.000000000066 -1929.52797777374 -0.000000000003 -1929.52797777 12 1.923217639685e+03 -7.289718571285e+03 2.072253209229e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739634. IVT= 134224 IEndB= 134224 NGot= 4160749568 MDV= 3981717275 LenX= 3981717275 LenY= 3981679198 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= 18915 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.726989 -100.725564 -100.725546 -18.823928 -14.042292 -14.033203 -14.032738 -10.088264 -10.055432 -10.027691 -10.012480 -9.978003 -9.908367 -9.901243 -9.900143 -9.205696 -9.204191 -9.204095 -7.032584 -7.031108 -7.030881 -7.017396 -7.016877 -7.015939 -7.015828 -7.015531 -7.015387 -1.022761 -0.962826 -0.878216 -0.854475 -0.840048 -0.766896 -0.765755 -0.737791 -0.701740 -0.666454 -0.638951 -0.611592 -0.564069 -0.556519 -0.529189 -0.496687 -0.459193 -0.456529 -0.431385 -0.424125 -0.418569 -0.403533 -0.393576 -0.381099 -0.366044 -0.361633 -0.357602 -0.348556 -0.336949 -0.334363 -0.323146 -0.309301 -0.305310 -0.303585 -0.301593 -0.293380 -0.282403 -0.279174 -0.267720 -0.257080 -0.237269 -0.235788 -0.119290 -0.092728 -0.091958 -0.048133 -0.026033 0.035072 0.045333 0.076977 0.095368 0.101956 0.107076 0.119190 0.125818 0.132896 0.140814 0.152431 0.159424 0.166947 0.171319 0.174797 0.177279 0.181955 0.198357 0.202284 0.216104 0.225521 0.248055 0.252945 0.262272 0.265240 0.276883 0.280493 0.289220 0.297587 0.303635 0.319906 0.322912 0.334615 0.340212 0.348677 0.360669 0.371639 0.383514 0.392763 0.414015 0.422733 0.424514 0.443306 0.468135 0.470896 0.491619 0.522865 0.523868 0.550254 0.561454 0.581198 0.590949 0.613831 0.618057 0.641234 0.657436 0.663934 0.689640 0.699844 0.721681 0.742396 0.757061 0.769628 0.791948 0.794011 0.798863 0.806780 0.836299 0.842805 0.872541 0.892689 0.925759 0.946271 0.963329 0.969644 1.004409 1.013470 1.046465 1.056772 1.068827 1.075282 1.100603 1.110507 1.115025 1.137182 1.217787 1.248939 1.265961 1.272713 1.342076 1.414539 1.442785 1.756637 5.847209 5.850190 5.872059 5.882893 5.884625 5.894239 5.897029 5.898718 5.906545 8.602963 8.688800 8.731831 22.372000 22.406416 22.416426 22.476413 22.515051 22.613160 22.615795 22.624866 31.448500 31.513659 31.521967 41.518268 217.481050 217.567436 217.616504 137.016888 137.016923 137.016939 29.115206 22.044227 22.044563 22.044539 15.960973 15.956111 15.955311 15.956697 15.960607 15.954633 15.955926 15.956049 21.398310 21.398360 21.398468 20.478019 20.478100 20.478412 20.498001 20.498714 20.498028 20.498148 20.498565 20.498789 2.343580 1.993135 2.065394 2.197159 2.303236 3.128670 3.150623 1.574440 1.654085 2.053073 1.385376 1.823788 2.218374 1.733754 1.708104 1.556062 1.519533 1.609866 1.748499 1.973509 1.314065 1.245238 1.455588 1.222843 1.209927 1.230777 1.159939 1.463684 1.976672 1.561007 1.383277 1.838109 2.199230 2.199265 1.680729 2.349764 2.432416 2.491661 2.629158 2.155551 2.100180 1.993970 2.104149 3.004320 2.008441 2.692552 2.501574 2.449436 2.361080 1.327404 1.186266 1.106211 1.210943 2.123620 1.040620 1.555996 1.368858 1.075689 1.068380 1.402319 1.206373 1.513760 1.345901 1.217353 1.723596 1.779452 1.916352 1.396354 1.119703 1.474807 1.509961 1.915536 1.594448 1.824723 2.197039 2.048808 1.704740 0.979940 1.707976 1.776699 1.785791 1.900019 2.155725 1.801789 2.702068 2.076024 3.139627 2.386398 1.616286 2.029521 3.129077 2.907073 1.955255 2.467831 3.838404 2.968062 2.614684 2.755255 2.123932 2.863769 2.542097 2.376489 2.750512 2.864871 2.569119 2.799464 2.896341 3.045484 2.979428 2.839356 2.705718 2.628981 2.626629 2.737168 2.577471 2.925931 2.809410 3.067126 2.902792 3.266928 3.150729 3.481503 3.045163 2.741324 2.596579 2.581820 2.878252 3.465006 2.673357 2.855106 2.691042 2.654514 3.051661 2.767539 2.818663 2.982093 3.625051 4.099000 4.192601 5.291016 16.521123 16.523828 16.537704 16.537219 16.512887 16.571077 16.527382 16.550701 16.542087 34.769764 34.780442 34.802289 57.404154 57.403382 57.408246 57.414335 57.380762 57.374791 57.386669 57.397323 80.075868 80.068845 80.070304 105.843951 561.695290 561.788846 561.843873 1.923217639685D+03 PT2293.300S Fri May 5 13:07:16 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 Cl Cl Cl O N N N C C C C C C C C H H H H H H H H H H 0.153453 0.162548 0.155324 -0.187801 -0.029832 0.042331 0.063627 0.041681 -0.697063 -0.710369 0.003346 0.312940 0.011045 -0.928329 -0.748292 0.214235 0.216023 0.232145 0.226957 0.212513 0.277105 0.218629 0.251596 0.257680 0.248509 0.00000 -14.03320 -14.03274 -10.08826 -10.05543 -10.02769 -10.01248 -9.97800 -9.90837 -9.90124 -9.90014 -9.20570 -9.20419 -9.20409 -7.03258 -7.03111 -7.03088 -7.01740 -7.01688 -7.01594 -7.01583 -7.01553 -7.01539 -1.02276 -0.96283 -0.87822 -0.85447 -0.84005 -0.76690 -0.76576 -0.73779 -0.70174 -0.66645 -0.63895 -0.61159 -0.56407 -0.55652 -0.52919 -0.49669 -0.45919 -0.45653 -0.43139 -0.42413 -0.41857 -0.40353 -0.39358 -0.38110 -0.36604 -0.36163 -0.35760 -0.34856 -0.33695 -0.33436 -0.32315 -0.30930 -0.30531 -0.30359 -0.30159 -0.29338 -0.28240 -0.27917 -0.26772 -0.25708 -0.23727 -0.23579 -0.11929 -0.09273 -0.09196 -0.04813 -0.02603 0.03507 0.04533 0.07698 0.09537 0.10196 0.10708 0.11919 0.12582 0.13290 0.14081 0.15243 0.15942 0.16695 0.17132 0.17480 0.17728 0.18195 0.19836 0.20228 0.21610 0.22552 0.24806 0.25294 0.26227 0.26524 0.27688 0.28049 0.28922 0.29759 0.30364 0.31991 0.32291 0.33461 0.34021 0.34868 0.36067 0.37164 0.38351 0.39276 0.41402 0.42273 0.42451 0.44331 0.46814 0.47090 0.49162 0.52287 0.52387 0.55025 0.56145 0.58120 0.59095 0.61383 0.61806 0.64123 0.65744 0.66393 0.68964 0.69984 0.72168 0.74240 0.75706 0.76963 0.79195 0.79401 0.79886 0.80678 0.83630 0.84280 0.87254 0.89269 0.92576 0.94627 0.96333 0.96964 1.00441 1.01347 1.04647 1.05677 1.06883 1.07528 1.10060 1.11051 1.11503 1.13718 1.21779 1.24894 1.26596 1.27271 1.34208 1.41454 1.44279 1.75664 5.84721 5.85019 5.87206 5.88289 5.88462 5.89424 5.89703 5.89872 5.90655 8.60296 8.68880 8.73183 22.37200 22.40642 22.41643 22.47641 22.51505 22.61316 22.61579 22.62487 31.44850 31.51366 31.52197 41.51827 217.48105 217.56744 217.61650 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 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-0.06026 0.25708 -0.33426 0.10093 -0.17809 -0.10242 0.02812 -0.04896 -0.22475 0.00790 -0.17937 -0.26943 -0.24043 -0.06520 0.18421 -0.24476 -0.14135 0.28689 -0.07550 -0.01983 0.43735 0.18467 -1.13507 -0.53369 -0.05509 -0.23416 0.08129 0.81338 0.17391 1.50930 -1.29789 0.67300 -0.23052 -0.64244 -0.24604 0.36225 -0.10760 -0.47394 0.36649 -0.66433 -0.22771 0.08766 0.07177 0.18656 -0.16500 -0.01094 -0.00879 -0.00684 -0.03082 0.01344 -0.00338 -0.00197 -0.01536 0.01853 -0.06603 -0.02518 0.03029 -0.07820 -0.01733 -0.04572 0.00174 0.01557 0.03030 -0.11881 0.00607 0.00099 0.00546 0.00794 -0.01387 -0.01318 -0.00472 0.00618 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 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 O 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 0.74388 1.22396 0.97498 1.01107 1.09597 0.91306 1.79867 1.80327 1.78441 0.22768 0.22719 0.22921 0.87097 0.93117 0.68499 0.86328 0.94595 0.56943 0.74387 1.22396 0.97501 1.01063 1.09818 0.90368 1.79903 1.78453 1.80297 0.22749 0.22905 0.22715 0.87739 0.68842 0.92805 0.83999 0.58370 0.93435 0.74388 1.22396 0.97496 1.01100 1.09720 0.90937 1.79169 1.80370 1.79104 0.22836 0.22703 0.22838 0.78069 0.93804 0.77300 0.72544 0.94268 0.68900 1.13239 0.85926 0.95431 0.89296 1.04536 1.12489 1.24932 0.20924 0.29432 0.44315 1.15972 0.83028 0.88759 0.72850 0.94682 1.11317 0.88452 -0.04400 0.24214 0.30857 1.15979 0.83022 0.89584 0.74076 1.01446 1.04502 0.86380 0.04220 0.12807 0.28310 1.15978 0.83023 0.89272 0.74481 1.14439 0.91863 0.86416 0.28092 -0.12922 0.27568 1.17454 0.81402 0.75487 0.54395 0.89788 0.68413 0.93063 0.02897 0.05116 0.08498 1.17422 0.81431 0.72575 0.69705 0.86742 0.92831 0.92578 0.13056 0.20210 0.21833 1.17422 0.81434 0.72662 0.68699 0.94206 0.91281 0.86751 0.23732 0.19679 0.13008 1.17439 0.81421 0.78959 0.25215 0.83340 0.89741 0.78920 0.03054 0.19930 0.17680 1.17442 0.81416 0.78084 0.25888 0.88040 0.88899 0.77275 0.02207 -0.08601 0.21151 1.17455 0.81408 0.79233 0.32749 0.85884 0.92896 0.71505 0.15400 -0.00723 0.19825 1.17482 0.81361 0.69890 1.15550 0.81116 0.82273 0.75487 0.18260 0.17637 0.16755 1.17416 0.81430 0.72735 0.71293 0.94675 0.86794 0.93327 0.20583 0.15222 0.20661 0.51322 0.24501 0.50724 0.28164 0.50859 0.25489 0.50786 0.26296 0.50720 0.27370 0.50833 0.23653 0.50735 0.26605 0.50241 0.24918 0.50654 0.23787 0.50287 0.24822 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 Cl Cl Cl O N N N C C C C C C C C H H H H H H H H H H 0.100863 0.122543 0.120590 -0.205203 -0.057298 -0.003247 0.017899 0.034875 -0.683828 -0.688740 0.043020 0.282001 0.043656 -0.758100 -0.741375 0.241766 0.211122 0.236520 0.229181 0.219102 0.255143 0.226603 0.248401 0.255588 0.248918 0.00000 -9.92658928e-01 2.08998166e-02 -7.88743612e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.5231 0.0531 -0.2005 2.5316 -108.2425 -106.4355 -106.7991 12.4437 -1.9646 0.0291 -1.0835 0.7236 0.3599 12.4437 -1.9646 0.0291 -188.7033 126.7775 -49.2193 -37.6030 19.5422 -16.5001 -45.3679 38.7354 -20.0405 1.1234 -3794.3072 -1988.4052 -586.1232 221.9180 -77.5821 251.3111 67.2725 -50.9032 70.1832 -989.6559 -712.9800 -450.5959 21.3619 -25.0553 54.8526 0 -1929.5279778 9.366E-9 2.437E-5 -0.8055526,0.5379637,0.2675889,9.2515892,-1.4606329,0.0216557 C01 [X(C8H10Cl3N3O1)] -0.9926589 0.0208998 -0.0788744 @ -0.000000484 -0.000010883 -0.000019002 -0.000029293 -0.000024291 -0.000002774 0.000007146 -0.000006825 -0.000028592 -0.000030284 0.000073646 0.000000274 -0.000039051 0.000005036 -0.000026888 -0.000005103 0.000003244 -0.000002251 0.000004340 -0.000018495 -0.000029031 0.000004980 -0.000068847 -0.000040774 -0.000019535 0.000013570 0.000021103 0.000012623 0.000010221 0.000018520 0.000073798 -0.000040772 0.000027007 0.000041463 0.000021018 -0.000007600 -0.000005281 0.000009939 0.000059887 -0.000007674 0.000026429 0.000058835 0.000010572 -0.000009942 -0.000061420 -0.000001350 0.000007320 0.000003819 -0.000004381 0.000004882 -0.000002758 0.000003202 0.000005852 -0.000001452 0.000005745 0.000009566 -0.000002821 -0.000014526 0.000001858 0.000005075 -0.000013089 0.000004172 0.000002473 -0.000009098 -0.000002049 -0.000001464 0.000017659 -0.000011417 0.000013567 0.000004955 -0.000002974 -0.000000165 -0.000007333 -0.000000258 0.000016433 260.4640999999999 AuxInfo=1/0/N:9,10,15,8,13,12,11,14,1,2,3,7,6,5,4/E:(1,2)(9,10,11)/CRV:5.3,6.3,7.3,12.2,13.2,14.2/rA:25ClClClON2N2N2CCCC3C3C3CCHHHHHHHHHH/rB:;;;;;;s4;s8;s8;s4s5s6;s5s7;s6s7;s1s2s3s12;s13;s8;s9;s9;s9;s10;s10;s10;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2123 CBGUSER 000035575 EM64L-G09RevD.01 5-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C8H10Cl3N3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 260.4640999999999 0 1 AuxInfo=1/0/N:9,10,15,8,13,12,11,14,1,2,3,7,6,5,4/E:(1,2)(9,10,11)/CRV:5.3,6.3,7.3,12.2,13.2,14.2/rA:25ClClClON2N2N2CCCC3C3C3CCHHHHHHHHHH/rB:;;;;;;s4;s8;s8;s4s5s6;s5s7;s6s7;s1s2s3s12;s13;s8;s9;s9;s9;s10;s10;s10;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3680.inp" -scrdir="/scratch/" chk=000035575-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 000035575 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 35 35 35 16 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 2 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000373 0.000066 0.115954 0.033781 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.024603e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1364.7197608110 194 436 194 69 69 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 260.4640999999999 AuxInfo=1/0/N:9,10,15,8,13,12,11,14,1,2,3,7,6,5,4/E:(1,2)(9,10,11)/CRV:5.3,6.3,7.3,12.2,13.2,14.2/rA:25ClClClON2N2N2CCCC3C3C3CCHHHHHHHHHH/rB:;;;;;;s4;s8;s8;s4s5s6;s5s7;s6s7;s1s2s3s12;s13;s8;s9;s9;s9;s10;s10;s10;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.022729 0.000000 3.034079 3.009711 0.000000 5.842108 5.033723 6.149891 0.000000 3.665983 2.935193 3.903028 2.359754 0.000000 5.125287 5.270130 5.204164 2.304461 2.433660 0.000000 3.246275 4.070353 3.065310 4.083023 2.417347 2.425772 0.000000 6.093293 4.691682 6.496188 1.523531 2.772309 3.713279 5.022541 0.000000 7.340903 6.092564 7.994853 2.408350 4.186941 4.671489 6.313587 1.528084 0.000000 6.606236 4.598727 6.359734 2.483271 3.223311 4.364768 5.426347 1.533097 2.573136 0.000000 4.738980 4.298755 4.950569 1.357500 1.373191 1.369548 2.726073 2.480968 3.656943 3.173319 0.000000 2.760560 2.819857 2.789032 3.551149 1.355639 2.722884 1.356766 4.127249 5.523558 4.467660 2.293969 0.000000 4.447189 5.116347 4.362832 3.531707 2.742956 1.364828 1.380217 4.790245 5.892686 5.321657 2.309287 2.308775 0.000000 1.872095 1.848700 1.856438 4.836111 2.477490 4.258514 2.456989 5.059244 6.492703 5.225945 3.711165 1.535979 3.710074 0.000000 5.428387 6.484583 5.226746 4.766889 4.243510 2.462469 2.462485 6.145666 7.117902 6.677887 3.692964 3.682100 1.500662 4.918701 0.000000 5.283735 3.948083 6.038567 2.124990 2.431118 3.931620 4.780767 1.104702 2.194109 2.179049 2.607678 3.724782 4.799415 4.434563 6.232103 0.000000 7.794690 6.289279 8.501020 3.391738 4.845238 5.670626 7.116780 2.165218 1.104928 2.851928 4.551039 6.189193 6.833314 6.969211 8.120051 2.551529 0.000000 7.259982 6.444085 8.273952 2.632463 4.393952 4.642835 6.336620 2.181447 1.103000 3.523748 3.777052 5.650671 5.847221 6.666890 6.990831 2.529782 1.791464 0.000000 8.145618 6.862311 8.539361 2.660545 4.766622 4.835470 6.737198 2.179282 1.103707 2.817728 4.012390 6.080575 6.145019 7.171347 7.249903 3.108651 1.792566 1.790461 0.000000 7.120162 4.836575 6.956606 3.446536 4.034185 5.419355 6.336362 2.168372 2.826952 1.105304 4.169473 5.259950 6.343960 5.796534 7.734892 2.557999 2.659183 3.842184 3.160104 0.000000 5.931154 3.772135 5.360471 2.777693 2.694227 4.147472 4.768492 2.186181 3.523249 1.102457 2.975555 3.760336 4.868303 4.385840 6.254222 2.483941 3.844058 4.352805 3.832751 1.786126 0.000000 7.452476 5.536445 6.970030 2.706020 3.902100 4.496633 5.859977 2.181603 2.836156 1.104080 3.536004 5.089109 5.549517 5.998542 6.768673 3.095723 3.229348 3.829794 2.632606 1.790614 1.800698 0.000000 5.810202 6.713086 5.039134 5.415713 4.732485 3.170495 2.779495 6.746694 7.815645 7.060206 4.311850 4.036473 2.146461 5.123495 1.105201 6.872371 8.797023 7.807443 7.893622 8.119265 6.520781 7.088615 0.000000 6.340384 7.261356 6.237946 4.726551 4.747325 2.538303 3.379697 6.207688 6.988706 6.809394 3.900753 4.453684 2.145900 5.813967 1.099028 6.440976 8.047599 6.808328 6.988890 7.892859 6.540270 6.765596 1.801421 0.000000 5.183281 6.746675 5.375614 5.465461 4.732750 3.219253 2.726509 6.789481 7.740143 7.446890 4.345198 4.003628 2.147245 5.054466 1.104162 6.732066 8.718483 7.498574 7.973322 8.465917 7.012587 7.643259 1.771181 1.806488 0.000000 C8H10Cl3N3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 260.4640999999999 AuxInfo=1/0/N:9,10,15,8,13,12,11,14,1,2,3,7,6,5,4/E:(1,2)(9,10,11)/CRV:5.3,6.3,7.3,12.2,13.2,14.2/rA:25ClClClON2N2N2CCCC3C3C3CCHHHHHHHHHH/rB:;;;;;;s4;s8;s8;s4s5s6;s5s7;s6s7;s1s2s3s12;s13;s8;s9;s9;s9;s10;s10;s10;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.5361010 0.2982503 0.2265285 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= 7503 NPrTT= 36388 LenC2= 6513 LenP2D= 20322. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 2.60D-03 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 188 188 188 188 188 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1929.22200015283 -1928.81108087919 0.410919273635 -1929.22515438847 -0.414073509275 -1929.48349381142 -0.258339422950 -1929.50295131600 -0.019457504585 -1929.52695230371 -0.024000987704 -1929.52746715469 -0.000514850984 -1929.52794359907 -0.000476444377 -1929.52798126812 -0.000037669051 -1929.52798240634 -0.000001138219 -1929.52802685970 -0.000044453358 -1929.52802694293 -0.000000083231 -1929.52802697285 -0.000000029919 -1929.52802729585 -0.000000323007 -1929.52802732116 -0.000000025312 -1929.52802732204 -0.000000000872 -1929.52802732238 -0.000000000343 -1929.52802732239 -0.000000000008 -1929.52802732235 0.000000000032 -1929.52802732 19 1.923217638862e+03 -7.289718594309e+03 2.072253167314e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=182739950. IVT= 134540 IEndB= 134540 NGot= 4160749568 MDV= 3981716959 LenX= 3981716959 LenY= 3981678882 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 4160749120 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=182613054. 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 1.11D-14 1.28D-09 XBig12= 2.85D+02 9.53D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 1.11D-14 1.28D-09 XBig12= 1.65D+02 2.64D+00. 75 vectors produced by pass 2 Test12= 1.11D-14 1.28D-09 XBig12= 7.68D-01 1.11D-01. 75 vectors produced by pass 3 Test12= 1.11D-14 1.28D-09 XBig12= 1.04D-03 3.61D-03. 56 vectors produced by pass 4 Test12= 1.11D-14 1.28D-09 XBig12= 4.98D-07 7.07D-05. 13 vectors produced by pass 5 Test12= 1.11D-14 1.28D-09 XBig12= 9.99D-11 1.18D-06. 3 vectors produced by pass 6 Test12= 1.11D-14 1.28D-09 XBig12= 4.19D-14 4.18D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 372 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 143.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 170.024 18.477 155.188 -2.083 -0.385 105.549 302.502 39.078 276.936 -4.532 -3.600 188.456 (Enter /mnt/data/applications/G09/g09/l716.exe) PT911.300S Fri May 5 13:09:26 2017 -100.72698 -100.72556 -100.72554 -18.82393 -14.04229 -14.03321 -14.03274 -10.08826 -10.05544 -10.02770 -10.01249 -9.97800 -9.90837 -9.90123 -9.90015 -9.20569 -9.20419 -9.20409 -7.03258 -7.03110 -7.03088 -7.01739 -7.01687 -7.01594 -7.01583 -7.01553 -7.01538 -1.02276 -0.96283 -0.87822 -0.85447 -0.84005 -0.76690 -0.76575 -0.73779 -0.70174 -0.66645 -0.63895 -0.61159 -0.56407 -0.55652 -0.52919 -0.49669 -0.45919 -0.45653 -0.43139 -0.42412 -0.41857 -0.40354 -0.39358 -0.38110 -0.36605 -0.36164 -0.35760 -0.34856 -0.33695 -0.33437 -0.32315 -0.30930 -0.30531 -0.30359 -0.30159 -0.29339 -0.28241 -0.27917 -0.26772 -0.25708 -0.23727 -0.23579 -0.11929 -0.09273 -0.09196 -0.04813 -0.02603 0.03508 0.04532 0.07697 0.09537 0.10195 0.10708 0.11919 0.12578 0.13289 0.14081 0.15242 0.15943 0.16691 0.17132 0.17476 0.17728 0.18194 0.19835 0.20228 0.21606 0.22544 0.24803 0.25294 0.26223 0.26524 0.27688 0.28048 0.28921 0.29757 0.30361 0.31990 0.32287 0.33461 0.34021 0.34869 0.36065 0.37164 0.38350 0.39275 0.41402 0.42274 0.42450 0.44332 0.46814 0.47087 0.49163 0.52284 0.52386 0.55022 0.56146 0.58120 0.59096 0.61382 0.61807 0.64124 0.65738 0.66394 0.68965 0.69983 0.72167 0.74239 0.75705 0.76956 0.79190 0.79399 0.79886 0.80678 0.83631 0.84280 0.87253 0.89269 0.92575 0.94627 0.96332 0.96965 1.00440 1.01347 1.04647 1.05677 1.06881 1.07528 1.10060 1.11050 1.11502 1.13717 1.21775 1.24894 1.26595 1.27270 1.34200 1.41451 1.44282 1.75664 5.84720 5.85017 5.87204 5.88291 5.88464 5.89425 5.89702 5.89868 5.90651 8.60296 8.68880 8.73183 22.37199 22.40641 22.41642 22.47641 22.51505 22.61316 22.61579 22.62487 31.44849 31.51365 31.52197 41.51827 217.48105 217.56744 217.61651 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 Cl Cl Cl O N N N C C C C C C C C H H H H H H H H H H 0.100862 0.122521 0.120581 -0.205187 -0.057136 -0.003206 0.017993 0.034995 -0.683822 -0.688833 0.043003 0.281721 0.043637 -0.758082 -0.741345 0.241727 0.211098 0.236512 0.229173 0.219117 0.255149 0.226625 0.248406 0.255578 0.248912 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Cl Cl Cl O N N N C C C C C C C C 0.100862 0.122521 0.120581 -0.205187 -0.057136 -0.003206 0.017993 0.276722 -0.007038 0.012058 0.043003 0.281721 0.043637 -0.758082 0.011551 0.00000 -9.87833941e-01 -1.10458727e-01 -6.35677669e-02 1.70024186e+02 1.84765149e+01 1.55188224e+02 -2.08310513e+00 -3.84560437e-01 1.05548928e+02 -0.0025 0.0013 0.0021 3.7740 5.5176 8.0831 13.7029 47.3923 48.8963 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.3433 47.3752 48.8751 66.6196 82.6020 89.0163 146.2487 174.2147 188.6144 190.7603 208.3843 213.5272 220.8257 244.8013 268.3634 292.4329 315.8703 335.0303 380.3718 410.9691 429.4699 509.0580 556.5442 595.5843 631.6226 647.6780 721.4062 746.9727 754.3393 787.8913 824.1696 891.4054 904.2171 927.4069 939.7071 964.6167 991.1197 1050.7082 1069.0135 1093.9554 1156.5186 1177.6257 1195.5211 1285.8391 1307.9688 1330.2547 1340.8388 1381.7437 1389.0109 1400.3314 1413.3911 1438.6160 1450.0682 1453.1172 1456.0598 1464.4336 1473.6327 1486.8984 1497.0789 2992.8079 2996.7229 3001.4771 3042.1476 3082.4877 3087.9888 3097.0567 3103.4602 3108.9863 3141.3352 11.9896 1.0410 2.7695 3.8729 5.1277 8.9228 7.6652 7.7360 1.1169 3.6070 6.0766 3.9169 4.6374 1.7876 3.5875 19.7566 5.6398 3.5048 18.6970 3.3534 2.9012 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