Gaussian 09 GINC-KIMIK2027 CBGUSER 000287258 EM64L-G09RevD.01 15-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 151.5333 0 1 AuxInfo=1/0/N:10,8,9,6,7,1,5,3,4,2/CRV:1.3,2.3,3.3,4.3,5.3,10.2/rA:17ClN2NNNC3C3C3C3C3HHHHHHH/rB:;;;;s3;s2s4s6;s1s6;s2s5;s8s9;s10;s3;s3;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31290.inp" -scrdir="/scratch/" chk=000287258.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000287258 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 35 14 14 14 14 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 2 2 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 2 2 3 3 3 4 4 4 5 5 5 6 6 8 9 10 8 7 9 6 12 13 7 14 15 9 16 17 7 8 10 10 11 1.73 1.3781 1.3744 1.4446 1.0205 1.0205 1.3798 1.0114 1.0077 1.395 1.0115 1.0061 1.4394 1.3957 1.3869 1.4209 1.083 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 6 6 12 7 7 14 9 9 16 3 3 7 2 2 4 1 1 6 2 2 5 8 8 9 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 9 12 13 13 14 15 15 16 17 17 7 8 8 4 6 6 6 10 10 5 10 10 9 11 11 118.0872 109.9062 110.0164 107.0711 118.9001 119.6992 117.8391 118.0333 118.7082 115.4544 118.0516 125.2849 116.659 116.2257 122.1724 121.5446 117.837 119.1309 123.0319 115.7496 123.1459 121.0393 116.8675 121.5983 121.5185 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 7 7 12 12 13 13 14 14 15 15 16 16 17 17 3 3 8 8 3 3 7 7 1 1 6 6 2 2 5 5 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 7 7 9 9 6 6 6 6 7 7 7 7 9 9 9 9 7 7 7 7 8 8 8 8 10 10 10 10 10 10 10 10 4 6 5 10 7 8 7 8 2 6 2 6 2 10 2 10 2 4 2 4 1 10 1 10 9 11 9 11 8 11 8 11 -176.8706 0.4145 -175.701 1.3852 115.1676 -65.6283 -127.1739 52.0302 -169.9658 12.7307 -11.6937 171.0028 -11.9142 170.9332 -159.7763 23.0711 177.6737 -5.1841 -1.5993 175.5428 1.6823 -178.1449 -179.1036 1.0692 -179.2618 -0.6868 0.5633 179.1383 -1.8732 179.5506 175.0636 -3.5127 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 84 102 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3081 NPrTT= 15455 LenC2= 2913 LenP2D= 10283. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 1.06D-03 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 84 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00165 0.00448 0.01370 0.01638 0.01775 0.01891 0.01947 0.01994 0.02042 0.02172 0.02222 0.02531 0.03006 0.03354 0.11181 0.13943 0.15854 0.15976 0.16092 0.16289 0.16430 0.19936 0.23943 0.24642 0.24834 0.25091 0.25758 0.26450 0.28775 0.35724 0.37851 0.39468 0.41427 0.44021 0.44355 0.44634 0.45539 0.45759 0.46006 0.46399 0.47437 0.48907 0.49036 0.51557 0.52333 RFO step: Lambda=-1.12407257D-07. 1 2 0.00037386 0.00000012 0.00000269 0.00000269 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 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 3.46469 2.56812 2.58785 2.68293 1.93502 1.93152 2.63039 1.92686 1.92438 2.62733 1.92054 1.91707 2.71855 2.66164 2.65962 2.69038 2.06333 2.07239 2.02551 2.01641 1.99152 2.06179 2.04083 2.08366 2.06045 2.12326 2.09944 2.08579 2.19119 2.00544 2.05627 2.16193 2.06472 2.06336 2.06999 2.14983 2.02068 2.13767 2.12469 2.03687 2.11690 2.12938 3.12299 -0.04386 -3.14097 -0.01705 0.95883 -2.22696 -2.92445 0.17294 -2.76096 0.40445 -0.08017 3.08524 0.00289 -3.12117 -3.12974 0.02938 -3.11744 -0.00122 0.06380 -3.10316 0.01226 -3.12454 3.11144 -0.02536 3.11823 -0.01410 -0.02817 3.12268 0.05158 -3.09935 -3.10873 0.02353 -0.00005 -0.00004 0.00000 0.00007 0.00000 -0.00001 0.00001 0.00001 0.00002 -0.00002 0.00000 -0.00002 -0.00001 0.00003 0.00011 -0.00003 0.00002 -0.00002 -0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00003 -0.00004 0.00002 0.00002 0.00000 -0.00005 0.00005 -0.00002 0.00002 -0.00001 0.00006 0.00004 -0.00010 -0.00004 0.00003 0.00001 0.00002 -0.00003 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00017 0.00004 0.00002 0.00007 0.00003 0.00005 -0.00005 0.00001 0.00000 0.00009 0.00004 0.00004 -0.00004 0.00003 0.00008 -0.00006 0.00001 -0.00002 -0.00007 -0.00012 -0.00016 0.00007 0.00002 0.00008 -0.00003 0.00008 -0.00008 -0.00010 -0.00001 0.00011 0.00004 -0.00003 0.00000 0.00010 0.00003 -0.00013 -0.00002 0.00002 -0.00001 0.00005 -0.00005 0.00000 -0.00019 0.00015 0.00004 -0.00007 0.00112 0.00102 0.00066 0.00056 -0.00051 -0.00083 -0.00009 -0.00041 0.00039 0.00050 -0.00097 -0.00086 -0.00022 0.00012 -0.00012 0.00022 0.00007 0.00013 -0.00003 0.00003 0.00009 0.00009 0.00003 0.00003 -0.00001 -0.00001 -0.00013 -0.00013 -0.00027 -0.00011 0.00004 0.00010 -0.00003 -0.00006 0.00001 -0.00003 0.00003 -0.00008 -0.00002 -0.00005 0.00000 0.00003 0.00021 -0.00007 0.00004 -0.00013 -0.00001 0.00001 0.00005 -0.00014 -0.00007 0.00017 -0.00021 0.00007 0.00013 0.00006 -0.00021 0.00016 -0.00011 0.00007 0.00003 0.00018 0.00014 -0.00033 -0.00015 0.00006 0.00009 0.00013 -0.00021 0.00008 -0.00008 -0.00048 0.00003 0.00001 -0.00038 -0.00027 -0.00031 -0.00020 -0.00033 0.00005 -0.00039 -0.00001 0.00019 0.00021 0.00110 0.00112 0.00064 0.00023 0.00054 0.00013 -0.00029 -0.00024 -0.00018 -0.00013 -0.00024 -0.00015 -0.00028 -0.00019 0.00036 0.00027 0.00034 0.00025 -0.00043 -0.00007 0.00006 0.00017 0.00000 -0.00001 -0.00004 -0.00002 0.00003 0.00002 0.00002 -0.00001 -0.00005 0.00006 0.00029 -0.00013 0.00005 -0.00015 -0.00007 -0.00010 -0.00010 -0.00006 -0.00005 0.00025 -0.00022 0.00016 0.00007 -0.00004 -0.00023 0.00027 -0.00007 0.00003 0.00003 0.00028 0.00017 -0.00046 -0.00017 0.00008 0.00008 0.00019 -0.00027 0.00008 -0.00027 -0.00034 0.00007 -0.00006 0.00073 0.00075 0.00035 0.00036 -0.00084 -0.00078 -0.00048 -0.00041 0.00058 0.00071 0.00013 0.00026 0.00042 0.00035 0.00042 0.00035 -0.00022 -0.00011 -0.00021 -0.00010 -0.00014 -0.00005 -0.00025 -0.00016 0.00035 0.00026 0.00021 0.00012 3.46426 2.56805 2.58790 2.68310 1.93502 1.93150 2.63035 1.92684 1.92441 2.62734 1.92056 1.91706 2.71850 2.66170 2.65991 2.69025 2.06338 2.07224 2.02543 2.01631 1.99142 2.06172 2.04078 2.08391 2.06023 2.12342 2.09951 2.08575 2.19096 2.00571 2.05620 2.16196 2.06475 2.06364 2.07016 2.14938 2.02052 2.13776 2.12477 2.03706 2.11663 2.12946 3.12272 -0.04419 -3.14091 -0.01711 0.95957 -2.22621 -2.92410 0.17330 -2.76180 0.40367 -0.08065 3.08483 0.00347 -3.12046 -3.12961 0.02964 -3.11702 -0.00086 0.06422 -3.10281 0.01204 -3.12465 3.11123 -0.02546 3.11809 -0.01416 -0.02842 3.12252 0.05193 -3.09909 -3.10852 0.02365 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000111 0.000028 0.001475 0.000374 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.405173e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 2 2 3 3 3 4 4 4 5 5 5 6 6 8 9 10 8 7 9 6 12 13 7 14 15 9 16 17 7 8 10 10 11 1.8334 1.359 1.3694 1.4197 1.024 1.0221 1.3919 1.0197 1.0183 1.3903 1.0163 1.0145 1.4386 1.4085 1.4074 1.4237 1.0919 -DE/DX = -0.0001|-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 = 0.0001|-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 7 6 6 12 7 7 14 9 9 16 3 3 7 2 2 4 1 1 6 2 2 5 8 8 9 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 9 12 13 13 14 15 15 16 17 17 7 8 8 4 6 6 6 10 10 5 10 10 9 11 11 118.7393 116.0529 115.5317 114.1056 118.1316 116.9309 119.3849 118.0551 121.6537 120.2892 119.507 125.5459 114.9033 117.8157 123.8695 118.2996 118.2217 118.6015 123.1763 115.7766 122.4797 121.7357 116.704 121.2893 122.0045 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 9 9 7 7 12 12 13 13 14 14 15 15 16 16 17 17 3 3 8 8 3 3 7 7 1 1 6 6 2 2 5 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 7 7 9 9 6 6 6 6 7 7 7 7 9 9 9 9 7 7 7 7 8 8 8 8 10 10 10 10 10 10 10 4 6 5 10 7 8 7 8 2 6 2 6 2 10 2 10 2 4 2 4 1 10 1 10 9 11 9 11 8 11 8 178.9344 -2.5128 -179.9645 -0.9771 54.9372 -127.5954 -167.5585 9.9089 -158.1913 23.1734 -4.5934 176.7713 0.1656 -178.8301 -179.3209 1.6834 -178.616 -0.0697 3.6558 -177.7979 0.7026 -179.0229 178.2726 -1.4529 178.6614 -0.8081 -1.614 178.9164 2.9551 -177.5795 -178.117 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 151.5333 AuxInfo=1/0/N:10,8,9,6,7,1,5,3,4,2/CRV:1.3,2.3,3.3,4.3,5.3,10.2/rA:17ClN2NNNC3C3C3C3C3HHHHHHH/rB:;;;;s3;s2s4s6;s1s6;s2s5;s8s9;s10;s3;s3;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;; 0.000000 4.530741 0.000000 3.058403 3.754284 0.000000 5.141593 2.341671 2.844483 0.000000 5.142837 2.345355 5.622510 4.686026 0.000000 2.682511 2.466452 1.444586 2.460446 4.183599 0.000000 4.006166 1.378070 2.472736 1.379788 3.607791 1.439408 0.000000 1.730007 2.800775 2.522709 3.692312 3.682672 1.395691 2.413010 0.000000 3.995622 1.374372 4.233098 3.597493 1.394978 2.791603 2.360382 2.392442 0.000000 2.693064 2.458333 3.794804 4.177748 2.451328 2.445789 2.800372 1.386931 1.420905 0.000000 2.857898 3.435244 4.680954 5.260196 2.720756 3.427935 3.883232 2.161140 2.191078 1.083009 0.000000 3.035429 4.331871 1.020506 3.456302 6.102707 2.032768 3.109158 2.840320 4.713636 4.144312 4.941197 0.000000 2.885330 4.369499 1.020466 3.624941 6.053371 2.034048 3.179583 2.762902 4.692616 4.079818 4.847259 1.641403 0.000000 5.237224 3.256749 2.485416 1.011427 5.591410 2.653835 2.067776 4.027196 4.416551 4.776502 5.849844 3.086745 3.215146 0.000000 6.030724 2.522989 3.840564 1.007709 4.744926 3.364537 2.072934 4.484337 3.890963 4.742195 5.804158 4.460283 4.575640 1.729276 0.000000 6.022404 2.501007 6.132373 4.718561 1.011526 4.730185 3.874216 4.463488 2.072558 3.346937 3.714798 6.637208 6.645708 5.691584 4.567327 0.000000 5.262348 3.238546 6.221419 5.568594 1.006065 4.780681 4.413914 4.027492 2.075189 2.664746 2.532822 6.608261 6.609664 6.447777 5.690882 1.705906 0.000000 1.4678953 1.0256049 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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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 0.74381 1.22405 0.97429 1.01007 1.08555 0.92452 1.79502 1.79190 1.80209 0.22754 0.22777 0.22770 0.82942 0.79017 0.91152 0.78079 0.71315 0.96802 1.15964 0.83049 0.87393 0.73718 0.99610 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3.3741 -912.0581 -865.3966 -78.2040 -72.7835 40.2391 -104.3126 -4.5588 11.3992 14.6144 -347.9736 -207.4314 -195.3498 -1.4223 9.7033 -20.9153 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 151.5333 AuxInfo=1/0/N:10,8,9,6,7,1,5,3,4,2/CRV:1.3,2.3,3.3,4.3,5.3,10.2/rA:17ClN2NNNC3C3C3C3C3HHHHHHH/rB:;;;;s3;s2s4s6;s1s6;s2s5;s8s9;s10;s3;s3;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;; 0.000000 4.627518 0.000000 3.134880 3.737637 0.000000 5.219856 2.355788 2.797775 0.000000 5.252602 2.337572 5.623692 4.692070 0.000000 2.790628 2.468906 1.419743 2.430165 4.208470 0.000000 4.102192 1.358988 2.469241 1.391943 3.588115 1.438595 0.000000 1.833435 2.794092 2.514862 3.675296 3.704143 1.408478 2.399960 0.000000 4.105737 1.369430 4.236816 3.609165 1.390321 2.819674 2.347734 2.410093 0.000000 2.795143 2.448702 3.803595 4.179082 2.458089 2.476714 2.787477 1.407409 1.423688 0.000000 2.931387 3.438675 4.695429 5.270269 2.745797 3.463549 3.878975 2.183845 2.206076 1.091868 0.000000 3.906921 4.083813 1.023968 2.748231 6.104269 2.083549 2.781488 3.266937 4.751668 4.477103 5.404925 0.000000 2.658241 4.531674 1.022116 3.804166 6.190570 2.076369 3.357424 2.694295 4.806448 4.091464 4.816219 1.717017 0.000000 5.286188 3.247223 2.460182 1.019652 5.569325 2.616372 2.077399 3.987617 4.399920 4.747440 5.822801 2.341886 3.413786 0.000000 6.111016 2.506028 3.815005 1.018337 4.713934 3.339485 2.063614 4.460378 3.869886 4.720295 5.791382 3.728597 4.817720 1.759455 0.000000 6.137502 2.486671 6.117532 4.711706 1.016306 4.742361 3.842563 4.482248 2.072436 3.360295 3.752625 6.506043 6.794311 5.654699 4.513906 0.000000 5.380636 3.276809 6.261700 5.626666 1.014469 4.845762 4.440065 4.079186 2.107722 2.694205 2.559827 6.801329 6.711713 6.467366 5.707538 1.761260 0.000000 1.4511402 0.9928029 0.5906713 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= 119 119 119 119 119 MxSgAt= 17 MxSgA2= 17. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3081 NPrTT= 15455 LenC2= 2907 LenP2D= 10253. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 1.05D-03 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 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= 119 119 119 119 119 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -872.987950691901 -873.031723220901 -0.043772529000 -873.179217951253 -0.147494730351 -873.173327126089 0.005890825164 -873.191333137259 -0.018006011170 -873.192685247035 -0.001352109776 -873.192708001782 -0.000022754748 -873.192713863253 -0.000005861471 -873.192714695566 -0.000000832313 -873.192699451009 0.000015244558 -873.192699536643 -0.000000085635 -873.192699519662 0.000000016981 -873.192699590133 -0.000000070471 -873.192699595263 -0.000000005131 -873.192699595396 -0.000000000133 -873.192699595401 -0.000000000005 -873.192699595391 0.000000000010 -873.192699595 17 8.702890919057e+02 -3.239408148782e+03 9.048664835752e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=29186214. IVT= 64700 IEndB= 64700 NGot= 939524096 MDV= 911308141 LenX= 911308141 LenY= 911292816 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= 7503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.95202040e-01 -2.96322531e-02 -1.68770362e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 17 7 7 7 7 6 6 6 6 6 1 1 1 1 1 1 1 0.027960077 0.034860414 -0.001233838 0.003356228 0.004817515 0.000254747 -0.003302851 0.002580316 -0.001237534 0.006373214 0.004880108 0.004409637 0.005269505 -0.001288167 -0.004735496 -0.002561528 -0.025040640 0.002247092 -0.013137516 0.005312234 -0.003505657 -0.014014960 -0.020144936 0.000412420 -0.001314726 -0.011765532 0.003838382 -0.014753178 -0.001213247 -0.000097111 -0.002193062 0.006154891 0.000226311 0.007105571 -0.003239232 -0.009328815 0.006309316 0.000076725 0.009228534 0.009054863 0.003619491 -0.001522213 -0.010284924 -0.002865343 -0.000577007 -0.000482643 -0.008792910 0.001757416 -0.003383386 0.012048312 -0.000136869 0.034860414 0.009682016 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -873.202986280969 -873.202994785761 -0.000008504791 -873.202994224631 0.000000561129 -873.202994928474 -0.000000703843 -873.202994937401 -0.000000008926 -873.202994940033 -0.000000002632 -873.202994940110 -0.000000000077 -873.202994940131 -0.000000000021 -873.202994940138 -0.000000000007 -873.202994940 9 8.699658032716e+02 -3.228055428650e+03 8.994249846137e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=29185994. IVT= 64700 IEndB= 64700 NGot= 939524096 MDV= 911308141 LenX= 911308141 LenY= 911292816 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= 7503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 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 -100.702652 -14.003599 -14.001631 -14.000632 -13.978168 -9.970833 -9.970780 -9.960806 -9.939511 -9.898071 -9.181624 -7.007109 -6.993689 -6.993600 -0.888717 -0.844634 -0.822941 -0.790619 -0.774601 -0.694765 -0.654049 -0.570694 -0.560485 -0.503748 -0.485222 -0.458917 -0.451019 -0.447535 -0.420086 -0.398047 -0.375796 -0.367479 -0.356995 -0.311647 -0.303370 -0.271650 -0.256128 -0.220032 -0.207940 -0.200302 -0.149719 -0.031467 -0.015602 -0.004875 0.054997 0.070736 0.097692 0.107286 0.121640 0.126741 0.136552 0.156094 0.181754 0.208318 0.217852 0.226139 0.237637 0.256598 0.274310 0.278761 0.322188 0.346097 0.352084 0.364763 0.375390 0.396031 0.409804 0.410982 0.415269 0.417934 0.424602 0.434737 0.458145 0.464753 0.494617 0.511089 0.540287 0.554958 0.563165 0.576439 0.622680 0.649608 0.663592 0.681489 0.686840 0.693335 0.712131 0.756536 0.762231 0.809015 0.826038 0.873638 0.886813 0.926046 0.937263 0.952560 0.985022 1.019787 1.048576 1.080836 1.088218 1.145031 1.169229 1.303446 1.337880 1.461649 1.490523 1.545548 5.878655 5.912406 5.919711 8.823084 22.277641 22.512741 22.575056 22.662490 22.746108 31.462404 31.506331 31.512727 31.578602 217.726943 137.016909 22.046452 22.048111 22.046458 22.046078 15.956460 15.959051 15.956428 15.955503 15.954338 21.398185 20.479549 20.497126 20.497646 1.814103 1.864331 1.964109 2.038259 2.496659 2.159079 1.815606 1.667046 1.747456 1.336310 1.522397 1.578199 1.416038 1.660403 1.613365 1.548285 1.279236 1.475268 2.011486 1.615339 1.368702 2.378520 1.840687 1.698768 1.833385 1.748239 1.633332 1.779751 2.673140 1.788974 1.390398 1.353641 1.423072 1.835100 1.268352 1.464111 1.366952 1.479811 1.738607 1.972574 1.645370 1.480853 1.735072 1.278636 1.200495 1.028287 1.745205 1.456325 1.463172 1.785354 1.851547 1.853313 2.179690 2.418265 1.967821 2.317720 2.358118 2.414591 1.765097 2.330400 2.074264 2.125640 2.817186 2.126271 2.079014 3.316114 2.712933 2.708523 2.250011 2.301196 2.608616 2.419607 2.704112 2.915840 2.509093 2.822714 2.802945 2.839127 2.717755 3.125040 3.098437 3.121110 2.842433 2.971658 2.848383 3.041719 2.698330 3.380835 2.525758 3.088003 3.404871 3.779139 3.667754 3.922640 16.518546 16.578429 16.516269 34.868855 57.410971 57.403668 57.405453 57.394979 57.387537 80.070540 80.070949 80.071614 80.070411 561.939133 8.699658032716D+02 PT1212.400S 2018-04-15T14:30:00.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl N N N N C C C C C H H H H H H H -0.027378 -0.102478 -0.613078 -0.611143 -0.615569 0.118102 0.098406 -0.121062 0.160056 -0.365642 0.246879 0.289622 0.285922 0.334908 0.312742 0.313863 0.295851 0.00000 -9.97083 -9.97078 -9.96081 -9.93951 -9.89807 -9.18162 -7.00711 -6.99369 -6.99360 -0.88872 -0.84463 -0.82294 -0.79062 -0.77460 -0.69477 -0.65405 -0.57069 -0.56049 -0.50375 -0.48522 -0.45892 -0.45102 -0.44753 -0.42009 -0.39805 -0.37580 -0.36748 -0.35699 -0.31165 -0.30337 -0.27165 -0.25613 -0.22003 -0.20794 -0.20030 -0.14972 -0.03147 -0.01560 -0.00488 0.05500 0.07074 0.09769 0.10729 0.12164 0.12674 0.13655 0.15609 0.18175 0.20832 0.21785 0.22614 0.23764 0.25660 0.27431 0.27876 0.32219 0.34610 0.35208 0.36476 0.37539 0.39603 0.40980 0.41098 0.41527 0.41793 0.42460 0.43474 0.45814 0.46475 0.49462 0.51109 0.54029 0.55496 0.56316 0.57644 0.62268 0.64961 0.66359 0.68149 0.68684 0.69333 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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 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 0.74383 1.22403 0.97457 1.01034 1.08542 0.93292 1.79470 1.79038 1.80252 0.22795 0.22836 0.22795 0.82030 0.76457 0.91379 0.81509 0.74184 0.98622 1.15959 0.83053 0.87185 0.72109 0.99664 1.04150 0.93506 0.06662 0.14648 0.31987 1.15916 0.83125 0.81990 0.78140 0.92649 1.06614 1.12577 0.19411 0.33141 0.44515 1.15910 0.83129 0.82011 0.75645 1.00386 0.95009 1.18768 0.20078 0.20056 0.53567 1.15904 0.83138 0.81422 0.74603 0.94651 0.98743 1.22314 0.19646 0.18195 0.56283 1.17423 0.81416 0.74817 0.31181 0.82618 0.90405 0.88388 -0.00981 -0.14511 0.22120 1.17438 0.81415 0.77336 0.26364 0.89100 0.85804 0.80523 0.13234 0.02770 0.19875 1.17450 0.81396 0.74776 0.64507 0.87448 0.80798 0.85108 -0.01225 -0.06539 0.26734 1.17442 0.81427 0.77470 0.25103 0.85009 0.89632 0.79772 -0.03484 0.10197 0.19046 1.17422 0.81424 0.73776 0.50132 0.87894 0.92065 0.86635 0.02741 0.17083 0.27652 0.51044 0.24703 0.49563 0.20699 0.49224 0.20599 0.49032 0.18976 0.49034 0.19286 0.48962 0.19123 0.49538 0.19651 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl N N N N C C C C C H H H H H H H -0.084784 -0.089234 -0.680782 -0.645595 -0.648987 0.271230 0.061399 -0.104539 0.183868 -0.368221 0.242522 0.297371 0.301768 0.319924 0.316798 0.319147 0.308114 0.00000 -1.24131674e-01 -4.77380186e-01 -1.25636848e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3155 -1.2134 -0.3193 1.2938 -49.4381 -59.2054 -69.9201 -8.2460 -1.5401 -0.4601 10.0831 0.3158 -10.3989 -8.2460 -1.5401 -0.4601 -59.0234 -76.5317 4.1151 -19.2014 -10.4548 -7.9871 -8.7444 -15.3109 6.0084 2.5240 -887.8463 -931.4420 -78.2636 -113.7293 -26.2322 -123.0689 -31.3763 -19.9033 -14.7520 -333.4554 -224.7592 -201.4272 6.5962 -2.0488 -25.6259 0 -873.2029949 5.471E-9 5.885E-5 7.4965256,0.2347848,-7.7313103,-6.1306858,-1.145024,-0.342102 C01 [X(C5H7Cl1N4)] -0.1241317 -0.4773802 -0.1256368 @ -0.000038244 -0.000038976 0.000002107 0.000007069 -0.000042137 -0.000020630 0.000092531 0.000013167 -0.000006323 0.000006884 -0.000034036 0.000007445 -0.000014861 0.000034303 -0.000000332 -0.000170039 -0.000073663 -0.000001108 -0.000016550 0.000051990 0.000014994 0.000238746 0.000154840 0.000008535 0.000026622 0.000031388 -0.000011951 -0.000156413 -0.000102819 0.000004265 0.000012708 0.000025874 0.000010222 -0.000008389 0.000002118 0.000001656 -0.000008182 -0.000005835 -0.000002250 0.000015362 0.000025360 -0.000008535 -0.000026649 -0.000006113 -0.000000724 0.000029472 -0.000019114 0.000006853 0.000009932 -0.000016348 -0.000004223 151.5333 AuxInfo=1/0/N:10,8,9,6,7,1,5,3,4,2/CRV:1.3,2.3,3.3,4.3,5.3,10.2/rA:17ClN2NNNC3C3C3C3C3HHHHHHH/rB:;;;;s3;s2s4s6;s1s6;s2s5;s8s9;s10;s3;s3;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000287258 EM64L-G09RevD.01 15-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 45 C1[X(C5H7ClN4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 151.5333 0 1 AuxInfo=1/0/N:10,8,9,6,7,1,5,3,4,2/CRV:1.3,2.3,3.3,4.3,5.3,10.2/rA:17ClN2NNNC3C3C3C3C3HHHHHHH/rB:;;;;s3;s2s4s6;s1s6;s2s5;s8s9;s10;s3;s3;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32143.inp" -scrdir="/scratch/" chk=000287258-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 000287258 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 35 14 14 14 14 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 2 2 0 0 0 0 0 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 (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| 0.000319 0.000080 0.003688 0.001363 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.448398e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 585.4616342407 122 280 122 41 41 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 151.5333 AuxInfo=1/0/N:10,8,9,6,7,1,5,3,4,2/CRV:1.3,2.3,3.3,4.3,5.3,10.2/rA:17ClN2NNNC3C3C3C3C3HHHHHHH/rB:;;;;s3;s2s4s6;s1s6;s2s5;s8s9;s10;s3;s3;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;; 0.000000 4.627518 0.000000 3.134880 3.737637 0.000000 5.219856 2.355787 2.797776 0.000000 5.252602 2.337572 5.623692 4.692069 0.000000 2.790628 2.468906 1.419744 2.430165 4.208469 0.000000 4.102192 1.358989 2.469241 1.391943 3.588115 1.438594 0.000000 1.833435 2.794092 2.514861 3.675296 3.704143 1.408478 2.399960 0.000000 4.105737 1.369430 4.236817 3.609165 1.390321 2.819674 2.347735 2.410093 0.000000 2.795143 2.448703 3.803595 4.179082 2.458090 2.476714 2.787477 1.407409 1.423689 0.000000 2.931386 3.438675 4.695429 5.270269 2.745798 3.463549 3.878975 2.183845 2.206076 1.091867 0.000000 3.906921 4.083813 1.023969 2.748232 6.104269 2.083550 2.781487 3.266937 4.751669 4.477104 5.404925 0.000000 2.658240 4.531673 1.022115 3.804166 6.190570 2.076369 3.357424 2.694294 4.806448 4.091464 4.816218 1.717017 0.000000 5.286188 3.247224 2.460183 1.019652 5.569325 2.616372 2.077400 3.987617 4.399920 4.747441 5.822802 2.341886 3.413786 0.000000 6.111016 2.506028 3.815006 1.018337 4.713934 3.339485 2.063614 4.460378 3.869886 4.720296 5.791382 3.728598 4.817720 1.759456 0.000000 6.137502 2.486671 6.117533 4.711705 1.016306 4.742362 3.842563 4.482249 2.072436 3.360296 3.752626 6.506043 6.794311 5.654700 4.513906 0.000000 5.380636 3.276809 6.261701 5.626667 1.014470 4.845762 4.440066 4.079187 2.107722 2.694206 2.559828 6.801330 6.711713 6.467367 5.707539 1.761260 0.000000 C5H7ClN4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 151.5333 AuxInfo=1/0/N:10,8,9,6,7,1,5,3,4,2/CRV:1.3,2.3,3.3,4.3,5.3,10.2/rA:17ClN2NNNC3C3C3C3C3HHHHHHH/rB:;;;;s3;s2s4s6;s1s6;s2s5;s8s9;s10;s3;s3;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;; 1.4511403 0.9928029 0.5906713 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= 3081 NPrTT= 15455 LenC2= 2907 LenP2D= 10253. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 1.05D-03 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 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= 119 119 119 119 119 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -873.008896223726 -873.046527606508 -0.037631382782 -873.190532324186 -0.144004717677 -873.185654364511 0.004877959675 -873.201075602061 -0.015421237550 -873.202920907610 -0.001845305549 -873.202957642980 -0.000036735370 -873.202961138856 -0.000003495877 -873.202962349681 -0.000001210825 -873.203012547104 -0.000050197423 -873.203012544757 0.000000002347 -873.203012521158 0.000000023599 -873.203012691010 -0.000000169852 -873.203012699514 -0.000000008504 -873.203012699568 -0.000000000054 -873.203012699586 -0.000000000018 -873.203012699598 -0.000000000011 -873.203012700 17 8.699656372702e+02 -3.228055058265e+03 8.994247740547e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=29186194. IVT= 64900 IEndB= 64900 NGot= 939524096 MDV= 911307941 LenX= 911307941 LenY= 911292616 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= 7503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 17. Will process 18 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523800 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=29176392. 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= 7503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 6.15D-15 1.85D-09 XBig12= 3.51D+02 1.47D+01. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 6.15D-15 1.85D-09 XBig12= 7.17D+01 1.67D+00. 51 vectors produced by pass 2 Test12= 6.15D-15 1.85D-09 XBig12= 4.17D-01 9.43D-02. 51 vectors produced by pass 3 Test12= 6.15D-15 1.85D-09 XBig12= 2.85D-04 2.49D-03. 39 vectors produced by pass 4 Test12= 6.15D-15 1.85D-09 XBig12= 6.20D-08 2.49D-05. 6 vectors produced by pass 5 Test12= 6.15D-15 1.85D-09 XBig12= 8.76D-12 3.19D-07. 2 vectors produced by pass 6 Test12= 6.15D-15 1.85D-09 XBig12= 1.34D-15 4.12D-09. InvSVY: IOpt=1 It= 1 EMax= 5.16D-15 Solved reduced A of dimension 251 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 95.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 123.148 6.710 124.272 -0.601 0.801 39.706 237.872 16.727 266.199 -2.439 2.263 56.584 (Enter /mnt/data/applications/G09/g09/l716.exe) PT423.100S 2018-04-15T14:31:53.000+02:00 -100.70266 -14.00360 -14.00164 -14.00064 -13.97817 -9.97084 -9.97079 -9.96081 -9.93952 -9.89807 -9.18163 -7.00711 -6.99369 -6.99361 -0.88872 -0.84464 -0.82294 -0.79062 -0.77460 -0.69477 -0.65405 -0.57070 -0.56049 -0.50375 -0.48523 -0.45892 -0.45102 -0.44754 -0.42009 -0.39805 -0.37580 -0.36748 -0.35700 -0.31165 -0.30337 -0.27165 -0.25613 -0.22004 -0.20794 -0.20030 -0.14972 -0.03147 -0.01561 -0.00488 0.05499 0.07073 0.09769 0.10728 0.12164 0.12674 0.13655 0.15609 0.18174 0.20830 0.21784 0.22612 0.23762 0.25658 0.27425 0.27871 0.32218 0.34608 0.35207 0.36475 0.37538 0.39601 0.40978 0.41098 0.41526 0.41791 0.42459 0.43474 0.45812 0.46474 0.49460 0.51106 0.54030 0.55498 0.56316 0.57643 0.62270 0.64963 0.66360 0.68148 0.68684 0.69332 0.71213 0.75654 0.76220 0.80901 0.82604 0.87365 0.88679 0.92605 0.93726 0.95256 0.98504 1.01977 1.04861 1.08084 1.08819 1.14500 1.16923 1.30345 1.33785 1.46162 1.49052 1.54553 5.87866 5.91240 5.91969 8.82307 22.27764 22.51274 22.57506 22.66249 22.74610 31.46240 31.50633 31.51272 31.57860 217.72694 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl N N N N C C C C C H H H H H H H -0.084771 -0.089184 -0.680705 -0.645586 -0.648982 0.271106 0.061282 -0.104544 0.183872 -0.368156 0.242509 0.297378 0.301775 0.319927 0.316798 0.319155 0.308128 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 Cl N N N N C C C C C -0.084771 -0.089184 -0.081553 -0.008861 -0.021699 0.271106 0.061282 -0.104544 0.183872 -0.125648 0.00000 -3.61902184e-01 3.40882212e-01 1.09046748e-01 1.23148267e+02 6.70978271e+00 1.24272424e+02 -6.00559968e-01 8.00760324e-01 3.97064549e+01 -7.7721 -2.5944 -0.0030 0.0005 0.0013 6.9874 110.7327 159.0396 190.4084 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 110.7322 159.0387 190.4073 216.4138 230.1177 289.7536 298.0049 300.7745 338.5654 381.2124 430.5234 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