Gaussian 09 GINC-KIMIK2021 CBGUSER 000027306 EM64L-G09RevD.01 30-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 213.5827999999999 0 1 AuxInfo=1/0/N:14,15,11,12,7,8,13,9,10,1,2,3,6,5,4/E:(1,2)(3,4)(5,6)(8,9)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,13.2,14.2,15.2/rA:27ClNNN2N2N2CCC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s2;s3;s2s4s6;s3s4s5;s7;s8;s1s5s6;s11;s12;s7;s7;s8;s8;s2;s3;s11;s12;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13266.inp" -scrdir="/scratch/" chk=000027306.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 000027306 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 35 14 14 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 2 2 2 0 0 0 0 0 0 0 0 0 1 1 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 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 2 2 2 3 3 3 4 4 5 5 6 6 7 7 7 8 8 8 11 11 12 12 14 14 15 15 13 7 9 20 8 10 21 9 10 10 13 9 13 11 16 17 12 18 19 14 22 15 23 24 25 26 27 1.7079 1.4416 1.3869 1.0142 1.4294 1.4119 1.0141 1.3543 1.3428 1.3428 1.3426 1.354 1.3427 1.4949 1.0963 1.0965 1.495 1.0963 1.0967 1.338 1.0874 1.3379 1.0874 1.0844 1.0843 1.0846 1.0843 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 9 8 8 10 9 10 9 2 2 2 11 11 16 3 3 3 12 12 18 2 2 4 3 3 4 7 7 14 8 8 15 1 1 5 11 11 24 12 12 26 2 2 2 3 3 3 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 9 20 20 10 21 21 10 13 13 11 16 17 16 17 17 12 18 19 18 19 19 4 6 6 4 5 5 14 22 22 15 23 23 5 6 6 24 25 25 26 27 27 123.7949 119.9157 116.2891 122.8454 121.0227 116.1317 114.3009 113.368 114.3147 108.8472 110.2454 110.2022 108.669 110.9786 107.8826 108.8443 110.4963 110.4573 108.4698 110.791 107.7613 117.6612 117.5907 124.7481 116.7249 116.6399 126.6352 123.9286 117.6019 118.4604 123.9295 117.6166 118.4445 116.67 116.6967 126.6331 120.41 121.5803 118.0097 120.4158 121.5884 117.9958 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 9 9 9 20 20 20 7 7 20 20 10 10 10 21 21 21 8 8 21 21 10 10 9 9 13 13 10 10 13 13 9 9 2 2 16 16 17 17 3 3 18 18 19 19 7 7 22 22 8 8 23 23 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 12 12 12 12 7 7 7 7 7 7 9 9 9 9 8 8 8 8 8 8 10 10 10 10 9 9 10 10 10 10 13 13 9 9 13 13 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 15 15 15 15 11 16 17 11 16 17 4 6 4 6 12 18 19 12 18 19 4 5 4 5 2 6 3 5 3 4 1 6 2 4 1 5 14 22 14 22 14 22 15 23 15 23 15 23 24 25 24 25 26 27 26 27 -179.807 -60.7024 58.2748 0.3751 119.4797 -121.5432 -0.0023 179.9966 179.8217 -0.1794 -179.7989 -60.7898 58.3561 0.3948 119.404 -121.4502 -0.0064 -179.9845 179.8086 -0.1694 -179.994 0.0071 -179.99 -0.0144 179.9959 0.0202 -179.8853 -0.0203 179.994 -0.0072 179.8795 0.0145 -120.1935 60.9203 119.7213 -59.1649 1.2521 -177.6341 -120.1899 60.9437 119.5408 -59.3256 1.4521 -177.4143 -179.4435 0.5953 -0.5662 179.4726 -179.4362 0.6019 -0.5786 179.4595 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 131 162 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 27 27 27 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= 7021 NPrTT= 35330 LenC2= 6165 LenP2D= 20061. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 2.67D-03 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 131 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00107 0.00143 0.00490 0.00834 0.00968 0.01397 0.01564 0.01709 0.01725 0.01879 0.02301 0.02415 0.02444 0.02910 0.02913 0.02926 0.03039 0.04613 0.04736 0.05313 0.05583 0.06192 0.06695 0.06834 0.09970 0.10115 0.13273 0.13715 0.14431 0.15847 0.15999 0.16002 0.16003 0.16021 0.16031 0.16042 0.16892 0.21845 0.21972 0.22041 0.22249 0.22625 0.22950 0.25001 0.25036 0.25062 0.25509 0.26203 0.28767 0.32885 0.33597 0.34046 0.34116 0.34406 0.34763 0.35119 0.35320 0.35457 0.35477 0.35502 0.36260 0.38313 0.40123 0.44573 0.45292 0.45506 0.47834 0.50698 0.51261 0.54041 0.55842 0.56451 0.57571 0.57700 0.60602 RFO step: Lambda=-6.68121569D-08. 1 2 3 0.00218830 0.00000286 0.00000000 0.00000146 0.00000006 0.00000006 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 3.43957 2.78304 2.58332 1.93173 2.78286 2.58340 1.93175 2.58636 2.58619 2.62797 2.54091 2.62803 2.54091 2.86700 2.08725 2.09287 2.86698 2.08729 2.09295 2.56246 2.07804 2.56245 2.07806 2.06983 2.07424 2.06983 2.07423 2.18041 2.08764 2.01465 2.18055 2.08772 2.01445 2.00696 1.97716 1.97717 1.94955 1.85263 1.92114 1.93546 1.91976 1.88322 1.94930 1.85273 1.92147 1.93554 1.91972 1.88301 2.08809 2.01549 2.17961 2.08815 2.01535 2.17968 2.16783 2.01651 2.09884 2.16788 2.01653 2.09877 2.01872 2.01869 2.24577 2.12273 2.12235 2.03809 2.12270 2.12236 2.03810 -2.11997 -0.00836 2.02527 0.98669 3.09830 -1.15125 -0.01729 3.12538 -3.12526 0.01741 -2.12586 -0.01424 2.01936 0.98172 3.09335 -1.15624 -0.01686 3.12610 -3.12572 0.01723 -3.13722 0.00318 -3.13725 0.00284 3.13474 -0.00541 -3.13899 0.00241 3.13472 -0.00573 -3.13907 0.00272 -2.16170 0.98501 2.05877 -1.07771 -0.02296 3.12375 -2.15995 0.98645 2.06050 -1.07628 -0.02099 3.12541 -3.12106 0.01249 0.01519 -3.13444 -3.12140 0.01227 0.01518 -3.13434 -0.00007 0.00003 0.00000 0.00000 0.00007 -0.00002 0.00000 0.00002 0.00006 0.00005 0.00002 0.00002 0.00004 -0.00003 0.00000 0.00000 -0.00004 -0.00001 -0.00001 -0.00002 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00001 -0.00003 0.00002 -0.00003 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00003 -0.00002 0.00000 0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00041 0.00007 0.00000 -0.00001 0.00009 -0.00009 0.00001 0.00013 0.00025 0.00015 0.00004 0.00007 0.00008 -0.00007 0.00001 0.00002 -0.00004 0.00000 -0.00001 -0.00003 0.00001 -0.00003 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00003 0.00004 0.00003 -0.00002 0.00000 0.00003 -0.00016 -0.00003 -0.00003 -0.00001 -0.00004 0.00001 -0.00002 0.00010 -0.00006 0.00013 -0.00004 -0.00015 -0.00005 0.00008 0.00002 -0.00004 -0.00008 0.00011 -0.00004 -0.00002 0.00006 -0.00001 -0.00006 0.00007 -0.00005 -0.00005 0.00010 -0.00002 -0.00002 0.00005 0.00007 -0.00001 -0.00006 0.00008 0.00000 -0.00008 -0.00175 -0.00180 -0.00188 -0.00039 -0.00044 -0.00053 0.00095 0.00090 -0.00035 -0.00041 0.00139 0.00138 0.00130 0.00183 0.00182 0.00174 0.00051 0.00015 0.00008 -0.00028 -0.00025 -0.00019 -0.00033 0.00007 0.00034 -0.00004 -0.00036 0.00015 0.00034 0.00028 0.00025 -0.00026 -0.00051 -0.00032 -0.00045 -0.00025 -0.00043 -0.00024 -0.00062 -0.00047 -0.00062 -0.00048 -0.00066 -0.00052 0.00025 0.00016 0.00005 -0.00004 0.00017 0.00014 0.00001 -0.00001 0.00001 0.00003 -0.00001 0.00000 0.00009 0.00001 -0.00001 -0.00006 -0.00005 -0.00002 0.00003 -0.00002 0.00002 -0.00005 0.00000 0.00000 -0.00004 -0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00009 -0.00008 -0.00001 0.00006 -0.00013 0.00007 -0.00002 -0.00001 -0.00002 -0.00004 -0.00003 0.00001 0.00005 0.00001 -0.00001 -0.00002 -0.00007 -0.00008 0.00008 0.00003 0.00007 -0.00007 0.00002 0.00005 -0.00004 0.00002 0.00003 0.00005 -0.00004 -0.00001 0.00003 -0.00003 0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00003 -0.00002 0.00001 0.00001 -0.00001 -0.00044 -0.00041 -0.00044 -0.00045 -0.00042 -0.00044 0.00012 0.00000 0.00013 0.00000 0.00064 0.00068 0.00068 0.00054 0.00057 0.00057 -0.00009 -0.00012 0.00002 -0.00001 -0.00015 -0.00001 0.00007 0.00011 -0.00002 -0.00006 0.00024 -0.00011 0.00001 -0.00012 -0.00016 0.00019 -0.00045 -0.00058 -0.00042 -0.00055 -0.00045 -0.00058 -0.00070 -0.00067 -0.00064 -0.00062 -0.00079 -0.00077 -0.00017 0.00010 -0.00003 0.00023 0.00007 0.00011 0.00005 0.00008 -0.00040 0.00009 -0.00001 0.00000 0.00018 -0.00009 -0.00001 0.00007 0.00020 0.00012 0.00007 0.00005 0.00010 -0.00012 0.00001 0.00002 -0.00008 -0.00001 -0.00004 -0.00004 0.00000 -0.00003 -0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00006 -0.00004 0.00002 0.00004 -0.00013 0.00010 -0.00018 -0.00004 -0.00006 -0.00004 -0.00007 0.00002 0.00004 0.00012 -0.00007 0.00011 -0.00012 -0.00023 0.00003 0.00011 0.00009 -0.00011 -0.00006 0.00016 -0.00008 0.00000 0.00009 0.00004 -0.00010 0.00006 -0.00002 -0.00008 0.00010 -0.00001 -0.00002 0.00002 0.00006 0.00002 -0.00008 0.00009 0.00001 -0.00009 -0.00218 -0.00221 -0.00232 -0.00084 -0.00086 -0.00097 0.00107 0.00089 -0.00023 -0.00040 0.00203 0.00206 0.00198 0.00237 0.00239 0.00232 0.00042 0.00003 0.00010 -0.00029 -0.00040 -0.00021 -0.00026 0.00017 0.00032 -0.00010 -0.00012 0.00004 0.00035 0.00016 0.00009 -0.00007 -0.00096 -0.00090 -0.00087 -0.00081 -0.00088 -0.00082 -0.00132 -0.00115 -0.00126 -0.00109 -0.00146 -0.00129 0.00008 0.00025 0.00001 0.00019 0.00024 0.00025 0.00006 0.00007 3.43917 2.78314 2.58331 1.93173 2.78304 2.58331 1.93174 2.58643 2.58639 2.62810 2.54098 2.62808 2.54100 2.86688 2.08727 2.09288 2.86690 2.08728 2.09291 2.56242 2.07804 2.56241 2.07804 2.06982 2.07425 2.06982 2.07424 2.18047 2.08760 2.01467 2.18059 2.08759 2.01455 2.00678 1.97712 1.97711 1.94950 1.85257 1.92116 1.93549 1.91988 1.88315 1.94941 1.85261 1.92124 1.93557 1.91983 1.88309 2.08798 2.01543 2.17977 2.08807 2.01535 2.17977 2.16787 2.01641 2.09889 2.16786 2.01644 2.09888 2.01872 2.01868 2.24579 2.12279 2.12237 2.03800 2.12278 2.12237 2.03801 -2.12215 -0.01057 2.02296 0.98585 3.09744 -1.15222 -0.01622 3.12627 -3.12548 0.01701 -2.12383 -0.01218 2.02134 0.98409 3.09574 -1.15392 -0.01644 3.12613 -3.12562 0.01694 -3.13762 0.00298 -3.13751 0.00302 3.13506 -0.00551 -3.13910 0.00245 3.13507 -0.00557 -3.13899 0.00264 -2.16265 0.98411 2.05790 -1.07852 -0.02384 3.12293 -2.16127 0.98530 2.05924 -1.07737 -0.02245 3.12412 -3.12098 0.01275 0.01521 -3.13425 -3.12116 0.01252 0.01524 -3.13427 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000068 0.000017 0.008360 0.002188 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.380702e-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 R26 R27 1 2 2 2 3 3 3 4 4 5 5 6 6 7 7 7 8 8 8 11 11 12 12 14 14 15 15 13 7 9 20 8 10 21 9 10 10 13 9 13 11 16 17 12 18 19 14 22 15 23 24 25 26 27 1.8201 1.4727 1.367 1.0222 1.4726 1.3671 1.0222 1.3686 1.3686 1.3907 1.3446 1.3907 1.3446 1.5172 1.1045 1.1075 1.5171 1.1045 1.1075 1.356 1.0997 1.356 1.0997 1.0953 1.0976 1.0953 1.0976 -DE/DX = -0.0001|-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 = 0.0001|-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 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 7 7 9 8 8 10 9 10 9 2 2 2 11 11 16 3 3 3 12 12 18 2 2 4 3 3 4 7 7 14 8 8 15 1 1 5 11 11 24 12 12 26 2 2 2 3 3 3 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 9 20 20 10 21 21 10 13 13 11 16 17 16 17 17 12 18 19 18 19 19 4 6 6 4 5 5 14 22 22 15 23 23 5 6 6 24 25 25 26 27 27 124.9286 119.6131 115.4308 124.9365 119.6178 115.4196 114.9905 113.2831 113.2834 111.701 106.1481 110.0734 110.8935 109.994 107.9003 111.6867 106.1535 110.0921 110.8983 109.9919 107.8883 119.6385 115.4792 124.8823 119.6423 115.4712 124.8864 124.2074 115.5376 120.2544 124.2102 115.5384 120.2508 115.6644 115.6626 128.6731 121.6233 121.6014 116.7738 121.6215 121.6023 116.7747 -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 D47 D48 D49 D50 D51 9 9 9 20 20 20 7 7 20 20 10 10 10 21 21 21 8 8 21 21 10 10 9 9 13 13 10 10 13 13 9 9 2 2 16 16 17 17 3 3 18 18 19 19 7 7 22 22 8 8 23 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 12 12 12 7 7 7 7 7 7 9 9 9 9 8 8 8 8 8 8 10 10 10 10 9 9 10 10 10 10 13 13 9 9 13 13 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 15 15 15 11 16 17 11 16 17 4 6 4 6 12 18 19 12 18 19 4 5 4 5 2 6 3 5 3 4 1 6 2 4 1 5 14 22 14 22 14 22 15 23 15 23 15 23 24 25 24 25 26 27 26 -121.4652 -0.479 116.0395 56.5333 177.5195 -65.962 -0.9908 179.0708 -179.0641 0.9976 -121.8031 -0.8159 115.7009 56.2486 177.2358 -66.2474 -0.9658 179.1121 -179.0905 0.9874 -179.7497 0.1825 -179.7514 0.1629 179.6074 -0.3101 -179.8507 0.138 179.6064 -0.3283 -179.8556 0.1557 -123.856 56.4369 117.9588 -61.7483 -1.3154 178.9775 -123.756 56.5193 118.0582 -61.6664 -1.2027 179.0727 -178.8234 0.7158 0.8706 -179.5902 -178.8428 0.7029 0.8695 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 213.5827999999999 AuxInfo=1/0/N:14,15,11,12,7,8,13,9,10,1,2,3,6,5,4/E:(1,2)(3,4)(5,6)(8,9)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,13.2,14.2,15.2/rA:27ClNNN2N2N2CCC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s2;s3;s2s4s6;s3s4s5;s7;s8;s1s5s6;s11;s12;s7;s7;s8;s8;s2;s3;s11;s12;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.947745 0.000000 4.947363 4.690580 0.000000 4.389014 2.345492 2.345542 0.000000 2.603493 4.092800 2.344495 2.399614 0.000000 2.603945 2.344414 4.092807 2.399555 2.399399 0.000000 6.288350 1.441639 4.998442 2.817446 5.039605 3.698645 0.000000 6.268601 4.972003 1.429367 2.790974 3.680368 5.014501 4.859094 0.000000 3.838272 1.386860 3.557116 1.354281 2.705940 1.354040 2.495170 4.144459 0.000000 3.819783 3.538258 1.411861 1.342789 1.342817 2.680947 4.158644 2.495102 2.265810 0.000000 7.301888 2.388581 6.492791 4.279264 6.391044 4.711587 1.494868 6.315483 3.722753 5.610683 0.000000 7.296007 6.466857 2.378732 4.256774 4.704760 6.374359 6.309144 1.494954 5.602771 3.733190 7.740305 0.000000 1.707910 3.537626 3.537601 2.681107 1.342642 1.342748 4.760729 4.738924 2.265750 2.244115 5.925795 5.915339 0.000000 8.286630 3.456480 7.337472 5.217874 7.361768 5.724190 2.501499 7.039890 4.744368 6.540307 1.337962 8.404936 6.925095 0.000000 8.280953 7.305509 3.446911 5.192140 5.717798 7.342742 7.023615 2.501563 6.527177 4.753420 8.396101 1.337936 6.914245 9.090206 0.000000 6.571705 2.091383 4.775666 2.823163 5.098901 4.070518 1.096259 4.493059 2.818961 4.106680 2.117911 5.889084 4.990680 3.189951 6.429303 0.000000 6.560180 2.091010 4.738267 2.791289 5.073173 4.060638 1.096470 4.452151 2.802994 4.074725 2.147212 5.847072 4.973699 2.635740 6.647722 1.772633 0.000000 6.550234 4.744151 2.083839 2.793827 4.051467 5.070098 4.486456 1.096317 4.084725 2.814934 5.891145 2.115478 4.966400 6.442563 3.186726 4.293582 3.863519 0.000000 6.536446 4.706295 2.083664 2.761575 4.041183 5.043796 4.445201 1.096714 4.052196 2.798616 5.848884 2.145136 4.948970 6.660120 2.632548 3.863217 4.206761 1.771510 0.000000 4.955355 1.014225 5.562480 3.243799 4.631764 2.480288 2.136679 5.949019 2.048899 4.312924 2.488705 7.441608 3.809757 3.503950 8.290162 2.852127 2.861627 5.728982 5.693023 0.000000 4.951964 5.561039 1.014121 3.242620 2.477620 4.629444 5.974787 2.136741 4.332493 2.069546 7.465815 2.495315 3.807038 8.320530 3.511026 5.760140 5.724715 2.853516 2.863000 6.375466 0.000000 7.431572 2.754156 7.050750 4.801203 6.760152 4.914204 2.218877 6.960423 4.092370 6.091208 1.087416 8.395625 6.174920 2.087895 8.978633 2.549891 3.109075 6.667984 6.397649 2.587533 7.996542 0.000000 7.434899 7.031005 2.747221 4.784582 4.914194 6.751009 6.959372 2.219080 6.091642 4.108514 8.399488 1.087366 6.172108 8.990454 2.087659 6.670689 6.400557 2.548055 3.107600 7.979121 2.596341 9.115369 0.000000 9.091133 4.332011 8.397912 6.241972 8.337740 6.560569 3.484006 8.103594 5.675370 7.566318 2.105945 9.463900 7.814334 1.084431 10.111584 4.090392 3.716650 7.517399 7.684336 4.196571 9.379605 2.405202 10.065012 0.000000 8.450586 3.769835 7.132428 5.181864 7.345575 5.933318 2.758450 6.745389 4.891286 6.455443 2.117902 8.042407 7.034509 1.084346 8.783877 3.499339 2.434388 6.012683 6.487654 3.984658 8.107532 3.067470 8.541299 1.859098 0.000000 9.092823 8.367234 4.323647 6.218278 6.559218 8.323042 8.086270 3.484235 7.556788 5.688201 9.453322 2.106091 7.808946 10.109004 1.084561 7.502405 7.670059 4.087108 3.713613 9.350995 4.205493 10.051908 2.405046 11.130003 9.759190 0.000000 8.437623 7.095396 3.760111 5.152818 5.922231 7.320715 6.723342 2.758633 6.435049 4.895062 8.029000 2.117951 7.017959 8.780105 1.084334 5.993154 6.470180 3.496393 2.431115 8.071254 3.989756 8.524953 3.067323 9.758512 8.571839 1.859065 0.000000 0.4211230 0.3604393 0.1979184 -14.00022 -10.01962 -10.01502 -10.01226 -9.94144 -9.93642 -9.91905 -9.91592 -9.90685 -9.90376 -9.18838 -7.01381 -7.00087 -6.99887 -0.97573 -0.89511 -0.88093 -0.83418 -0.82209 -0.78380 -0.73005 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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 -100.70699 -14.03119 -14.02500 -14.00483 -14.00459 -14.00022 -10.01962 -10.01502 -10.01226 -9.94144 -9.93642 -9.91905 -9.91592 -9.90685 -9.90376 -9.18838 -7.01381 -7.00087 -6.99887 -0.97573 -0.89511 -0.88093 -0.83418 -0.82209 -0.78380 -0.73005 -0.72516 -0.65099 -0.64658 -0.60304 -0.57998 -0.54137 -0.53552 -0.51022 -0.50339 -0.45692 -0.45049 -0.44927 -0.43556 -0.42928 -0.41457 -0.40527 -0.39407 -0.38656 -0.36750 -0.36258 -0.33432 -0.32451 -0.32220 -0.32050 -0.31597 -0.27425 -0.25799 -0.25188 -0.24891 -0.22199 -0.22015 -0.21490 -0.20673 -0.06223 -0.04425 -0.04135 -0.03802 0.03561 0.07748 0.07859 0.08476 0.10048 0.10484 0.10702 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1.788347 0.000000 4.971713 1.022228 5.578710 3.260040 4.617167 2.427172 2.168336 6.090285 2.028273 4.336563 2.800155 7.119469 3.758419 3.681750 8.421497 3.003465 2.584324 5.338257 6.724157 0.000000 4.971360 5.578587 1.022238 3.259951 2.426850 4.616959 6.090007 2.168306 4.336492 2.028198 7.114001 2.798004 3.758119 8.416805 3.679071 5.337676 6.728145 3.003429 2.586233 6.364481 0.000000 7.078754 2.790304 5.975185 3.982195 5.956787 4.594716 2.224734 5.928458 3.624355 5.176342 1.099653 7.181636 5.604623 2.133197 8.226748 2.601702 3.122343 5.019835 6.122042 3.124293 6.892599 0.000000 7.082886 5.984622 2.790566 3.989399 4.597830 5.964070 5.938315 2.224741 5.184549 3.628464 7.186810 1.099664 5.609719 8.233967 2.133164 5.026354 6.138484 2.601293 3.122376 6.902343 3.121840 7.369983 0.000000 9.172870 4.477904 8.224614 6.140122 8.251751 6.605444 3.539833 7.994082 5.670488 7.444613 2.143809 9.062367 7.780999 1.095305 10.052695 4.172600 3.752566 6.967865 8.226596 4.501760 9.192403 2.484447 9.148843 0.000000 8.866037 3.901929 7.854576 5.684732 7.894626 6.203803 2.802436 7.609564 5.198906 7.051871 2.145553 8.455005 7.420842 1.097642 9.512657 3.548274 2.459337 6.534690 8.066395 3.959502 8.847180 3.119061 8.335726 1.867529 0.000000 9.174119 8.231654 4.477027 6.144598 6.606015 8.256128 8.002136 3.539831 7.450034 5.672191 9.064179 2.143787 7.783249 10.056517 1.095307 6.973525 8.242398 4.173142 3.752556 9.199727 4.498462 9.144311 2.484360 10.868216 10.202957 0.000000 8.864478 7.856045 3.900759 5.685418 6.202399 7.894649 7.611579 2.802490 7.052671 5.198381 8.449451 2.145552 7.419944 9.507701 1.097636 6.536393 8.075101 3.549262 2.459349 8.848566 3.957395 8.324227 3.119041 10.193652 9.842098 1.867535 0.000000 0.4031185 0.3640601 0.1966688 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= 170 170 174 174 174 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 7021 NPrTT= 35330 LenC2= 6149 LenP2D= 19987. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 2.90D-03 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 174 174 174 174 174 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1082.73037513996 -1082.77176286968 -0.041387729727 -1082.99732790265 -0.225565032962 -1083.00491310268 -0.007585200038 -1083.01785524873 -0.012942146044 -1083.01977229960 -0.001917050877 -1083.01984841856 -0.000076118952 -1083.01986024484 -0.000011826283 -1083.01986356616 -0.000003321322 -1083.01981442542 0.000049140742 -1083.01981467282 -0.000000247398 -1083.01981450335 0.000000169470 -1083.01981476470 -0.000000261351 -1083.01981476946 -0.000000004766 -1083.01981477017 -0.000000000710 -1083.01981477020 -0.000000000022 -1083.01981477021 -0.000000000009 -1083.01981477 17 1.079687753102e+03 -4.585072175394e+03 1.401811894590e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853843. IVT= 120160 IEndB= 120160 NGot= 939524096 MDV= 800734406 LenX= 800734406 LenY= 800700841 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.21967934e-01 -1.74330803e+00 2.50827810e-03 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 17 7 7 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.000061008 0.047433834 0.000030891 -0.020921962 0.028047330 0.000123800 0.035231194 0.041763861 0.001102293 0.008449346 -0.018552728 0.000732871 -0.008155441 0.026425211 -0.000640842 0.011560873 0.018878940 0.000842827 0.002082564 -0.007674785 0.000594905 -0.004210561 -0.014125835 -0.000647036 0.024846043 -0.027222046 0.002951378 -0.050581912 -0.042214634 -0.005300230 -0.000679794 0.000202201 0.003813421 0.000526239 -0.000545795 -0.003797006 0.001394686 -0.030279027 0.000269737 0.007460365 -0.005898021 -0.005940214 -0.007630785 -0.006151204 0.005924294 -0.007871041 -0.002854824 0.004698194 -0.003031509 -0.003877806 -0.003942433 0.008108590 -0.003129981 -0.004893878 0.003183153 -0.004147098 0.004030569 0.004201966 0.004557563 -0.000833294 -0.004085572 0.004050219 0.000869231 0.001868538 0.004255757 0.008160190 -0.001991529 0.004316838 -0.008195823 0.007353014 -0.003542336 -0.000975364 -0.002313910 -0.003073045 -0.007321858 -0.007268094 -0.003647227 0.001021755 0.002414530 -0.002995363 0.007321622 0.050581912 0.014121824 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1083.03927160658 -1083.03932842726 -0.000056820684 -1083.03934947137 -0.000021044115 -1083.03934509109 0.000004380287 -1083.03935041262 -0.000005321536 -1083.03935047137 -0.000000058750 -1083.03935049877 -0.000000027394 -1083.03935051309 -0.000000014322 -1083.03935051327 -0.000000000179 -1083.03935051329 -0.000000000025 -1083.03935051330 -0.000000000005 -1083.03935051 11 1.078842375110e+03 -4.560413060648e+03 1.390011751773e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853843. IVT= 120160 IEndB= 120160 NGot= 939524096 MDV= 800734406 LenX= 800734406 LenY= 800700841 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= 16653 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 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 -100.695576 -14.040621 -14.040597 -14.008809 -14.008804 -14.008716 -10.023373 -10.023351 -10.021736 -9.949326 -9.949318 -9.922062 -9.922034 -9.910104 -9.910072 -9.174647 -7.000535 -6.987208 -6.985706 -0.964843 -0.900465 -0.876725 -0.827288 -0.812548 -0.756288 -0.725213 -0.724711 -0.650922 -0.649839 -0.606705 -0.575214 -0.534693 -0.529223 -0.518347 -0.510166 -0.457588 -0.456545 -0.444579 -0.430353 -0.411269 -0.410066 -0.401996 -0.398568 -0.389661 -0.354171 -0.350670 -0.344284 -0.338032 -0.321548 -0.319864 -0.317171 -0.263482 -0.254317 -0.251157 -0.249899 -0.224052 -0.223977 -0.220791 -0.212875 -0.063563 -0.055466 -0.042082 -0.036642 -0.006028 0.065669 0.066156 0.077107 0.089627 0.099958 0.100557 0.109618 0.113619 0.115453 0.134062 0.134849 0.144729 0.156255 0.156942 0.165918 0.173675 0.185179 0.196125 0.200565 0.215580 0.234457 0.235720 0.240726 0.260955 0.268125 0.273963 0.277001 0.285602 0.288004 0.297195 0.300181 0.306199 0.311250 0.323031 0.333688 0.337301 0.344191 0.346195 0.358550 0.375503 0.375798 0.381885 0.395537 0.408046 0.412612 0.417785 0.443159 0.443394 0.466762 0.493345 0.511014 0.524272 0.530737 0.543568 0.557846 0.564250 0.589998 0.591466 0.618257 0.634049 0.635164 0.648013 0.696153 0.696699 0.707851 0.719329 0.741529 0.750542 0.759935 0.773135 0.789540 0.798152 0.826407 0.850514 0.857976 0.863835 0.908349 0.909804 0.962482 0.965100 1.010250 1.021769 1.043308 1.049709 1.108077 1.117593 1.144946 1.162074 1.164753 1.208616 1.231772 1.247437 1.309163 1.315194 1.347814 1.377914 1.394215 1.477647 1.502545 5.884174 5.906011 5.914797 8.831911 22.351695 22.382421 22.402524 22.438873 22.444311 22.569801 22.586564 22.667855 22.668801 31.456138 31.468336 31.496521 31.532582 31.538744 217.735892 137.016792 22.045347 22.045354 22.045264 22.045473 22.045359 15.957144 15.957603 15.957068 15.957730 15.958274 15.957091 15.957093 15.957019 15.957025 21.397988 20.478573 20.496812 20.498463 1.809869 1.918692 1.966012 2.082356 2.076241 2.796702 1.616837 1.611845 1.683553 1.715856 1.634424 2.046863 1.531403 1.478455 1.378049 1.390200 1.694817 1.399038 1.373886 1.171390 1.233009 1.191774 1.327102 1.212175 2.005467 1.365542 1.284545 1.286018 1.368583 1.294414 1.913144 1.346038 2.327325 2.086881 1.198430 1.387080 1.935144 1.990957 1.749586 1.810015 1.954037 1.736448 1.403664 1.678727 2.980919 2.289210 1.398785 1.303044 1.371905 1.013602 1.209971 1.043256 1.116549 1.398161 1.383620 1.552987 1.442254 1.365178 1.378861 2.160921 1.330865 1.428467 1.971960 0.773653 0.797727 1.503147 1.472078 1.261611 1.392254 2.147819 1.866885 1.478458 1.476970 1.445159 1.365425 1.630657 1.213607 1.913009 2.098026 1.570716 1.503732 1.660812 1.621694 1.907965 1.742997 1.481787 2.130338 1.896113 1.601609 3.092434 1.494119 2.140651 2.651181 2.701130 3.182482 2.048038 2.556702 2.552479 3.817581 2.715852 2.537993 2.461277 2.345884 2.192401 2.266330 2.098486 2.477035 2.253931 2.642473 2.732515 2.930383 2.573723 2.688798 2.536039 2.610115 2.499485 2.745175 2.741725 2.523312 2.986440 2.932698 2.704033 2.753799 2.918346 2.722210 2.717851 2.785298 2.528606 2.627673 2.698604 3.342802 2.744929 2.693449 2.637138 2.684271 3.094847 2.708807 3.074531 2.993166 3.534826 3.602846 3.892027 3.952995 3.967499 16.518689 16.515880 16.583926 34.867600 57.398551 57.397013 57.393900 57.399384 57.399529 57.396448 57.397106 57.393332 57.394349 80.072162 80.072431 80.075437 80.070860 80.071474 561.941099 1.078842375110D+03 PT2507.700S 2017-04-30T05:17:15.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 Cl N N N N N C C C C C C C C C H H H H H H H H H H H H 0.060425 -0.337842 -0.349373 -0.083569 0.005934 -0.005639 -0.391434 -0.391516 0.083601 0.084140 -0.124773 -0.125554 -0.331827 -0.551147 -0.553557 0.237670 0.236400 0.234314 0.233256 0.339620 0.336817 0.240930 0.240008 0.226136 0.231415 0.224886 0.230679 0.00000 -14.00872 -10.02337 -10.02335 -10.02174 -9.94933 -9.94932 -9.92206 -9.92203 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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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 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|26 H 1S|2S|27 H 1S|2S 0.74385 1.22399 0.97494 1.00978 1.09642 0.90690 1.80387 1.78164 1.80170 0.22706 0.22889 0.22779 0.93960 0.65430 0.90546 0.96355 0.56121 0.96480 1.15911 0.83120 0.82389 0.70715 0.98644 0.96678 1.16820 0.15783 0.09071 0.43624 1.15911 0.83120 0.82390 0.70709 0.98684 0.96639 1.16820 0.15885 0.08977 0.43627 1.15960 0.83050 0.87414 0.71239 0.90413 1.12254 0.94991 -0.04227 0.33027 0.30718 1.15970 0.83038 0.88289 0.72458 1.06643 0.93783 0.94367 0.18652 -0.01531 0.30710 1.15970 0.83038 0.88289 0.72457 1.06468 0.93973 0.94351 0.18308 -0.01155 0.30679 1.17428 0.81425 0.73336 0.67283 0.96182 0.75962 0.93411 0.15254 0.07161 0.16098 1.17428 0.81425 0.73335 0.67274 0.96202 0.75908 0.93447 0.15256 0.07088 0.16163 1.17442 0.81430 0.78702 0.20999 0.87344 0.87723 0.78792 0.06183 0.10770 0.18012 1.17442 0.81430 0.78702 0.20994 0.87348 0.87722 0.78795 0.06376 0.10552 0.18031 1.17451 0.81419 0.76398 0.43726 0.86487 0.79568 0.90818 0.01802 0.17728 0.08278 1.17450 0.81419 0.76396 0.43737 0.86352 0.79721 0.90804 0.01969 0.17537 0.08326 1.17442 0.81426 0.77116 0.50150 0.89398 0.82597 0.80177 0.27799 0.00087 0.22533 1.17447 0.81431 0.75662 0.59090 0.88251 0.79354 0.92902 0.17042 0.22918 0.22796 1.17447 0.81431 0.75665 0.59084 0.88133 0.79503 0.92868 0.17194 0.22771 0.22777 0.50438 0.23786 0.51213 0.26591 0.50438 0.23790 0.51212 0.26592 0.48798 0.17971 0.48797 0.17967 0.51322 0.24780 0.51322 0.24783 0.51213 0.26471 0.51199 0.27005 0.51213 0.26471 0.51199 0.27001 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 Cl N N N N N C C C C C C C C C H H H H H H H H H H H H -0.015759 -0.327567 -0.327633 -0.148373 -0.023802 -0.023792 -0.435400 -0.435259 0.126027 0.126067 -0.036753 -0.037116 -0.287263 -0.568927 -0.568724 0.257763 0.221956 0.257725 0.221958 0.332303 0.332361 0.238976 0.238950 0.223159 0.217962 0.223160 0.217999 0.00000 1.00417168e-02 -2.08757093e+00 -3.32497333e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0255 -5.3061 -0.0085 5.3061 -79.6202 -110.0900 -91.8749 0.1415 -3.2695 -0.0475 14.2415 -16.2283 1.9868 0.1415 -3.2695 -0.0475 0.5529 -105.4531 -0.2877 -0.2540 -65.6898 -0.2840 0.0743 -30.3527 -0.0428 6.6200 -3472.1816 -3344.8838 -214.0341 -1.4523 104.3711 -0.2248 -1.3882 116.3677 -0.8976 -1081.2215 -598.5782 -545.2738 -0.3954 28.6806 -0.4930 0 -1083.0393505 4.812E-9 3.16E-5 10.5881821,-12.0653453,1.4771632,0.1051914,-2.4307581,-0.0353282 C01 [X(C9H12Cl1N5)] 0.0100417 -2.0875709 -0.003325 @ -0.000000238 -0.000068096 -0.000004321 -0.000023564 0.000017475 0.000013977 0.000053994 0.000088804 -0.000040812 0.000038871 -0.000093274 -0.000025438 -0.000043808 0.000046555 -0.000012827 0.000054662 0.000013434 -0.000019106 0.000044630 -0.000054463 0.000020400 -0.000053004 -0.000118209 -0.000024216 -0.000027917 0.000033142 -0.000016710 -0.000030438 0.000003545 0.000074437 0.000005485 -0.000004677 -0.000027166 0.000000477 0.000008663 0.000013688 -0.000008118 0.000076912 0.000018243 -0.000032659 0.000006151 0.000017606 0.000029075 0.000003064 -0.000015293 -0.000000952 0.000000664 -0.000001926 -0.000005933 0.000014876 -0.000000912 0.000000503 0.000006177 0.000011098 -0.000000635 0.000026600 -0.000002094 0.000004430 -0.000004571 0.000005464 -0.000008349 -0.000021711 0.000010120 -0.000001557 0.000013380 -0.000008179 0.000000110 0.000013456 0.000013067 0.000001688 -0.000002762 -0.000009005 0.000009102 0.000000435 0.000000313 0.000000550 -0.000006260 0.000009025 -0.000006406 0.000000689 0.000000568 213.5827999999999 AuxInfo=1/0/N:14,15,11,12,7,8,13,9,10,1,2,3,6,5,4/E:(1,2)(3,4)(5,6)(8,9)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,13.2,14.2,15.2/rA:27ClNNN2N2N2CCC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s2;s3;s2s4s6;s3s4s5;s7;s8;s1s5s6;s11;s12;s7;s7;s8;s8;s2;s3;s11;s12;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000027306 EM64L-G09RevD.01 30-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C9H12ClN5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 213.5827999999999 0 1 AuxInfo=1/0/N:14,15,11,12,7,8,13,9,10,1,2,3,6,5,4/E:(1,2)(3,4)(5,6)(8,9)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,13.2,14.2,15.2/rA:27ClNNN2N2N2CCC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s2;s3;s2s4s6;s3s4s5;s7;s8;s1s5s6;s11;s12;s7;s7;s8;s8;s2;s3;s11;s12;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14117.inp" -scrdir="/scratch/" chk=000027306-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000027306 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 35 14 14 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 2 2 2 0 0 0 0 0 0 0 0 0 1 1 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 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| 0.000138 0.000034 0.025274 0.008082 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.110404e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1008.5195661013 182 420 182 59 59 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 27 27 27 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 213.5827999999999 AuxInfo=1/0/N:14,15,11,12,7,8,13,9,10,1,2,3,6,5,4/E:(1,2)(3,4)(5,6)(8,9)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,13.2,14.2,15.2/rA:27ClNNN2N2N2CCC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s2;s3;s2s4s6;s3s4s5;s7;s8;s1s5s6;s11;s12;s7;s7;s8;s8;s2;s3;s11;s12;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.021374 0.000000 5.021309 4.725725 0.000000 4.527379 2.364837 2.364846 0.000000 2.690859 4.110077 2.331962 2.446213 0.000000 2.690833 2.332051 4.110096 2.446270 2.423903 0.000000 6.417989 1.472724 5.120154 2.887206 5.127069 3.735373 0.000000 6.417929 5.120381 1.472629 2.887396 3.735265 5.127224 5.088910 0.000000 3.963712 1.367033 3.574635 1.368642 2.743969 1.390691 2.518552 4.253417 0.000000 3.963700 3.574549 1.367077 1.368555 1.390663 2.743950 4.253146 2.518596 2.308406 0.000000 7.278344 2.474475 6.149632 4.003310 6.154227 4.646377 1.517153 6.042144 3.581162 5.321538 0.000000 7.280032 6.154977 2.474176 4.007367 4.647559 6.158010 6.047857 1.517139 5.326073 3.583197 7.139628 0.000000 1.820141 3.521092 3.521047 2.707238 1.344591 1.344591 4.801506 4.801511 2.284780 2.284753 5.761324 5.763692 0.000000 8.456462 3.579789 7.436027 5.288650 7.461734 5.819132 2.540394 7.229658 4.817211 6.630741 1.355994 8.230941 7.005658 0.000000 8.456812 7.440616 3.578905 5.291647 5.819129 7.464376 7.234939 2.540410 6.634260 4.818174 8.229620 1.355988 7.006792 9.276986 0.000000 6.509730 2.072129 4.329971 2.362309 4.787652 3.937921 1.104527 4.097479 2.563333 3.692084 2.171860 5.047083 4.759821 3.248764 6.187647 0.000000 6.986041 2.124874 5.763235 3.597824 5.786854 4.334773 1.107498 5.663651 3.210595 4.931260 2.162713 6.404895 5.427707 2.659496 7.589027 1.788435 0.000000 6.509959 4.330521 2.072129 2.362815 3.938032 4.788139 4.097783 1.104544 3.692680 2.563551 5.043210 2.171921 4.760112 6.183850 3.249388 3.060348 4.650923 0.000000 6.984542 5.759240 2.125060 3.594664 4.333613 5.784005 5.658930 1.107542 4.927956 3.208951 6.392930 2.162707 5.425757 7.576754 2.659489 4.647147 6.341550 1.788347 0.000000 4.971713 1.022228 5.578709 3.260039 4.617166 2.427172 2.168337 6.090285 2.028273 4.336563 2.800156 7.119469 3.758419 3.681750 8.421497 3.003465 2.584324 5.338257 6.724157 0.000000 4.971360 5.578587 1.022237 3.259952 2.426851 4.616959 6.090007 2.168306 4.336492 2.028198 7.114001 2.798004 3.758119 8.416806 3.679071 5.337676 6.728146 3.003429 2.586233 6.364481 0.000000 7.078754 2.790304 5.975185 3.982195 5.956787 4.594716 2.224734 5.928459 3.624355 5.176342 1.099652 7.181636 5.604622 2.133197 8.226748 2.601702 3.122342 5.019835 6.122043 3.124293 6.892599 0.000000 7.082886 5.984622 2.790566 3.989399 4.597830 5.964070 5.938315 2.224740 5.184550 3.628464 7.186811 1.099664 5.609719 8.233968 2.133163 5.026354 6.138484 2.601294 3.122376 6.902343 3.121840 7.369984 0.000000 9.172870 4.477904 8.224615 6.140122 8.251752 6.605444 3.539833 7.994083 5.670488 7.444613 2.143809 9.062368 7.780999 1.095305 10.052695 4.172600 3.752566 6.967865 8.226597 4.501760 9.192403 2.484447 9.148843 0.000000 8.866037 3.901929 7.854576 5.684731 7.894625 6.203803 2.802436 7.609564 5.198905 7.051871 2.145553 8.455005 7.420842 1.097642 9.512656 3.548273 2.459336 6.534689 8.066395 3.959503 8.847179 3.119061 8.335726 1.867529 0.000000 9.174118 8.231654 4.477027 6.144597 6.606015 8.256127 8.002136 3.539830 7.450033 5.672191 9.064179 2.143787 7.783248 10.056517 1.095307 6.973525 8.242398 4.173142 3.752555 9.199726 4.498462 9.144311 2.484360 10.868216 10.202956 0.000000 8.864478 7.856046 3.900759 5.685419 6.202400 7.894649 7.611580 2.802490 7.052671 5.198381 8.449451 2.145552 7.419944 9.507702 1.097636 6.536394 8.075102 3.549263 2.459349 8.848566 3.957395 8.324228 3.119041 10.193653 9.842098 1.867534 0.000000 C9H12ClN5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 213.5827999999999 AuxInfo=1/0/N:14,15,11,12,7,8,13,9,10,1,2,3,6,5,4/E:(1,2)(3,4)(5,6)(8,9)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,13.2,14.2,15.2/rA:27ClNNN2N2N2CCC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s2;s3;s2s4s6;s3s4s5;s7;s8;s1s5s6;s11;s12;s7;s7;s8;s8;s2;s3;s11;s12;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4031185 0.3640600 0.1966688 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= 7021 NPrTT= 35330 LenC2= 6149 LenP2D= 19987. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 2.90D-03 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 170 170 170 170 173 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1082.77356800096 -1082.79782545119 -0.024257450233 -1083.01109882260 -0.213273371405 -1083.02024733877 -0.009148516168 -1083.03701211058 -0.016764771811 -1083.03918849512 -0.002176384540 -1083.03928431383 -0.000095818713 -1083.03929312349 -0.000008809656 -1083.03934025968 -0.000047136194 -1083.03933881288 0.000001446801 -1083.03934069516 -0.000001882284 -1083.03934067809 0.000000017076 -1083.03934070167 -0.000000023577 -1083.03934070240 -0.000000000732 -1083.03934070244 -0.000000000040 -1083.03934070248 -0.000000000045 -1083.03934070 16 1.078842461088e+03 -4.560413343130e+03 1.390011975238e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=141854143. IVT= 120460 IEndB= 120460 NGot= 939524096 MDV= 800734106 LenX= 800734106 LenY= 800700541 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= 16653 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 939523640 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=141741822. 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 8.64D-15 1.19D-09 XBig12= 4.03D+02 1.12D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 8.64D-15 1.19D-09 XBig12= 1.51D+02 3.65D+00. 81 vectors produced by pass 2 Test12= 8.64D-15 1.19D-09 XBig12= 4.90D-01 1.50D-01. 81 vectors produced by pass 3 Test12= 8.64D-15 1.19D-09 XBig12= 8.91D-04 5.80D-03. 55 vectors produced by pass 4 Test12= 8.64D-15 1.19D-09 XBig12= 2.72D-07 6.02D-05. 10 vectors produced by pass 5 Test12= 8.64D-15 1.19D-09 XBig12= 3.78D-11 9.43D-07. 2 vectors produced by pass 6 Test12= 8.64D-15 1.19D-09 XBig12= 1.11D-14 1.60D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 391 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 157.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 205.357 0.031 181.734 -11.476 0.017 84.115 362.447 0.078 304.024 -41.645 0.001 135.227 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1199.100S 2017-04-30T05:22:34.000+02:00 -100.69558 -14.04062 -14.04059 -14.00881 -14.00880 -14.00872 -10.02337 -10.02335 -10.02173 -9.94932 -9.94932 -9.92206 -9.92203 -9.91010 -9.91007 -9.17465 -7.00053 -6.98721 -6.98571 -0.96484 -0.90046 -0.87672 -0.82729 -0.81255 -0.75629 -0.72521 -0.72471 -0.65092 -0.64984 -0.60670 -0.57521 -0.53469 -0.52922 -0.51834 -0.51016 -0.45759 -0.45654 -0.44458 -0.43035 -0.41127 -0.41006 -0.40199 -0.39857 -0.38966 -0.35417 -0.35067 -0.34428 -0.33803 -0.32155 -0.31986 -0.31717 -0.26348 -0.25432 -0.25115 -0.24990 -0.22405 -0.22398 -0.22079 -0.21287 -0.06356 -0.05546 -0.04208 -0.03664 -0.00603 0.06566 0.06616 0.07711 0.08963 0.09997 0.10056 0.10963 0.11363 0.11547 0.13407 0.13485 0.14473 0.15627 0.15696 0.16593 0.17368 0.18520 0.19615 0.20059 0.21561 0.23450 0.23575 0.24072 0.26098 0.26813 0.27398 0.27704 0.28560 0.28801 0.29721 0.30021 0.30621 0.31125 0.32304 0.33370 0.33730 0.34422 0.34622 0.35856 0.37551 0.37580 0.38189 0.39554 0.40807 0.41261 0.41780 0.44319 0.44344 0.46677 0.49335 0.51101 0.52427 0.53074 0.54357 0.55786 0.56425 0.59000 0.59147 0.61824 0.63406 0.63516 0.64801 0.69607 0.69670 0.70785 0.71933 0.74151 0.75055 0.75994 0.77312 0.78954 0.79816 0.82640 0.85051 0.85798 0.86384 0.90836 0.90981 0.96250 0.96510 1.01025 1.02177 1.04332 1.04971 1.10809 1.11761 1.14495 1.16208 1.16476 1.20862 1.23180 1.24745 1.30918 1.31520 1.34784 1.37793 1.39424 1.47762 1.50261 5.88418 5.90600 5.91480 8.83191 22.35170 22.38242 22.40253 22.43888 22.44431 22.56980 22.58656 22.66786 22.66880 31.45614 31.46834 31.49653 31.53258 31.53875 217.73589 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 Cl N N N N N C C C C C C C C C H H H H H H H H H H H H -0.015752 -0.327672 -0.327739 -0.148449 -0.023839 -0.023826 -0.435302 -0.435146 0.126173 0.126204 -0.036760 -0.037118 -0.287251 -0.568933 -0.568749 0.257744 0.221931 0.257703 0.221928 0.332301 0.332360 0.238962 0.238936 0.223169 0.217955 0.223173 0.217999 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 N N N N N C C C C C C C C C -0.015752 0.004629 0.004621 -0.148449 -0.023839 -0.023826 0.044373 0.044485 0.126173 0.126204 0.202202 0.201818 -0.287251 -0.127810 -0.127577 0.00000 1.63856451e-03 -2.08761090e+00 1.31132256e-03 2.05357408e+02 3.11332561e-02 1.81733624e+02 -1.14760539e+01 1.66631402e-02 8.41153989e+01 -6.8815 -1.8328 0.0010 0.0020 0.0026 3.2442 27.4984 30.1451 45.1596 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 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|A|A|A|A|A|A 27.3745 30.1429 45.1379 65.1556 82.4080 89.7506 143.8390 165.8903 174.8217 184.3873 201.4091 239.0801 307.3466 339.1852 346.5374 404.0310 407.8449 502.7899 518.8283 612.3423 615.1033 627.0562 632.7664 652.7138 668.7809 670.0161 701.9168 788.0106 833.6234 888.3771 895.3196 917.5692 938.3964 954.8002 958.2718 967.8733 1005.2112 1008.9868 1042.2937 1095.0050 1109.6787 1135.2274 1145.5987 1189.7284 1212.6035 1249.0371 1266.0456 1282.2600 1282.7652 1326.6820 1329.2301 1372.2036 1374.2164 1428.4129 1428.6442 1464.6877 1467.8019 1481.6502 1516.1984 1542.7733 1593.0548 1658.3799 1658.7534 2988.0872 2988.8037 3060.1832 3060.8274 3088.8730 3088.8834 3108.5874 3108.7332 3200.5815 3200.6053 3553.1994 3554.2174 3.4160 3.9604 4.6699 5.2836 2.1083 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