Gaussian 09 GINC-KIMIK2031 CBGUSER 000276482 EM64L-G09RevD.01 26-Mar-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 249.61489999999986 0 1 AuxInfo=1/0/N:18,15,16,13,14,7,11,9,10,12,8,17,1,6,3,5,4,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,15.2,16.2,17.2/rA:28ClNN2N2N2NCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s2;s2s4;s7;s3s8;s2s3;s5s6s10;s9;s9;s13;s14;s1s4s5;s15s16;s7;s7;s11;s13;s14;s15;s16;s18;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10711.inp" -scrdir="/scratch/" chk=000276482.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 000276482 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 35 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R28 R29 R30 1 2 2 2 3 3 4 4 5 5 6 6 6 7 7 7 8 9 9 10 11 13 13 14 14 15 15 16 16 18 17 7 8 11 10 11 8 17 12 17 12 27 28 9 19 20 10 13 14 12 21 15 22 16 23 18 24 18 25 26 1.7215 1.4752 1.3939 1.4328 1.4025 1.3391 1.3779 1.3587 1.3812 1.373 1.3673 1.0087 1.0091 1.5105 1.1221 1.1144 1.4415 1.4012 1.4025 1.4293 1.0811 1.3982 1.0878 1.397 1.0934 1.3984 1.0889 1.3991 1.0895 1.0888 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 7 7 8 10 8 12 12 12 27 2 2 2 9 9 19 2 2 4 7 7 13 3 3 8 2 2 3 5 5 6 9 9 15 9 9 16 13 13 18 14 14 18 1 1 4 15 15 16 2 2 2 3 4 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 8 11 11 11 17 17 27 28 28 9 19 20 19 20 20 4 10 10 13 14 14 8 12 12 3 21 21 6 10 10 15 22 22 16 23 23 18 24 24 18 25 25 4 5 5 16 26 26 126.1539 127.3537 106.2779 105.7652 112.6422 118.0485 120.8122 120.2707 118.9069 110.9764 108.5262 108.9239 110.0395 111.7558 106.4671 129.7484 105.7204 124.5251 120.3114 119.5701 120.1179 110.065 132.8269 117.1081 112.1433 121.6577 126.197 118.3278 118.9412 122.7308 119.7815 120.4975 119.721 119.8122 119.967 120.2202 120.1653 119.8509 119.9838 120.147 119.8134 120.0396 116.1353 115.1299 128.7345 119.9755 120.0262 119.9982 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 8 8 8 11 11 11 7 7 11 11 7 7 8 8 11 11 10 10 17 17 8 8 17 17 12 12 27 27 28 28 2 2 19 19 20 20 2 2 4 4 7 7 14 14 7 7 13 13 3 3 8 8 9 9 22 22 9 9 23 23 13 13 24 24 14 14 25 25 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 9 9 9 9 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 7 7 7 7 7 7 8 8 8 8 11 11 11 11 10 10 11 11 8 8 17 17 12 12 17 17 12 12 12 12 9 9 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 12 12 12 12 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 9 19 20 9 19 20 4 10 4 10 3 21 3 21 8 12 2 21 2 10 1 5 6 10 1 4 5 10 5 10 13 14 13 14 13 14 3 12 3 12 15 22 15 22 16 23 16 23 5 6 5 6 18 24 18 24 18 25 18 25 16 26 16 26 15 26 15 26 91.1165 -29.9159 -145.4422 -82.8205 156.1472 40.6208 4.3142 -176.5664 179.2963 -1.5842 176.6083 -3.8818 1.7055 -178.7847 -0.0204 -179.9648 -1.0277 179.4893 178.773 -0.1982 179.9488 0.1558 -179.7902 0.0554 -179.886 -0.0913 -0.5134 179.6472 -179.3336 0.827 105.7791 -74.4891 -134.0843 45.6474 -16.0218 163.71 1.0494 -178.9964 -179.7724 0.1818 179.4572 -0.4518 -0.2731 179.8179 -179.5995 0.6847 0.1328 -179.583 179.8428 -0.3188 -0.0986 179.7399 0.218 -179.8734 -179.8723 0.0362 0.0633 -179.9114 179.7785 -0.1963 -0.0227 179.929 -179.9312 0.0205 -0.1186 179.9297 179.8561 -0.0956 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 156 168 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 28 28 28 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= 8778 NPrTT= 44958 LenC2= 7787 LenP2D= 25634. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 9.62D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00168 0.00641 0.01148 0.01487 0.01663 0.01694 0.01709 0.01853 0.01946 0.02070 0.02083 0.02093 0.02105 0.02106 0.02110 0.02111 0.02117 0.02121 0.02123 0.02124 0.03976 0.04890 0.04976 0.06098 0.06431 0.10307 0.13287 0.14480 0.15909 0.15987 0.16000 0.16000 0.16000 0.16014 0.16049 0.18970 0.21974 0.21982 0.22086 0.23634 0.24117 0.24560 0.24769 0.25001 0.25002 0.25011 0.25059 0.26359 0.29299 0.31505 0.32164 0.32423 0.34423 0.34877 0.34941 0.34947 0.35031 0.35231 0.35275 0.35961 0.39669 0.40374 0.41692 0.41768 0.42991 0.45386 0.45762 0.45826 0.46055 0.46149 0.46341 0.46433 0.48597 0.49333 0.51125 0.52361 0.52801 0.59785 RFO step: Lambda=-1.38663071D-07. 1 2 0.00046547 0.00000014 0.00000007 0.00000003 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 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 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 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 3.44089 2.80281 2.63583 2.65415 2.65723 2.54536 2.58332 2.55500 2.60021 2.55600 2.58087 1.92377 1.92379 2.88284 2.08691 2.08629 2.68606 2.67614 2.68127 2.69528 2.05613 2.67218 2.07435 2.66778 2.07247 2.67121 2.07049 2.67468 2.07029 2.07062 2.19105 2.23817 1.85328 1.81199 1.93551 2.05749 2.08133 2.08972 2.11212 1.97863 1.85141 1.87727 1.92918 1.93464 1.88855 2.23696 1.84190 2.20432 2.10608 2.09330 2.08380 1.93810 2.31443 2.03066 1.97946 2.12625 2.17748 2.07340 2.07108 2.13870 2.10207 2.09109 2.09002 2.09727 2.08289 2.10303 2.09361 2.09380 2.09577 2.09844 2.09050 2.09424 2.00865 2.00723 2.26730 2.09116 2.09561 2.09641 1.56114 -0.55907 -2.57685 -1.53516 2.62782 0.61004 0.03006 -3.11399 3.13460 -0.00944 3.11272 -0.02994 0.00951 -3.13315 -0.00129 -3.14148 -0.00506 3.13764 3.13391 -0.00475 3.14079 0.00374 3.14009 -0.00066 -3.13829 -0.00124 -0.00138 3.13934 -3.13893 0.00179 1.85357 -1.29179 -2.35361 0.78422 -0.25964 2.87819 0.00693 -3.13582 -3.13706 0.00338 -3.13963 0.00681 0.00570 -3.13104 3.13777 -0.00233 -0.00753 3.13555 3.13979 -0.00092 -0.00033 -3.14105 -0.00064 -3.13923 3.13611 -0.00249 0.00432 3.14147 -3.13878 -0.00163 -0.00264 -3.14075 3.13596 -0.00216 0.00080 3.13891 -3.13634 0.00177 0.00002 -0.00003 0.00014 -0.00001 0.00010 0.00006 -0.00005 -0.00002 -0.00008 0.00006 0.00005 0.00000 -0.00002 0.00002 0.00000 0.00001 -0.00003 0.00000 0.00001 0.00006 0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00003 0.00002 0.00005 0.00004 0.00000 -0.00002 -0.00002 0.00004 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00003 0.00005 -0.00002 -0.00004 0.00000 0.00004 -0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00003 0.00002 -0.00002 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00003 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00003 0.00006 -0.00004 0.00003 0.00004 -0.00004 -0.00004 -0.00004 0.00003 0.00003 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00002 -0.00003 0.00000 0.00004 0.00000 -0.00001 -0.00001 -0.00003 0.00001 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 -0.00010 0.00010 0.00000 0.00001 0.00001 0.00000 -0.00003 -0.00003 0.00006 -0.00005 -0.00010 0.00013 -0.00003 0.00005 0.00001 -0.00004 0.00001 0.00003 0.00005 -0.00005 0.00000 -0.00002 0.00006 -0.00004 -0.00001 0.00004 -0.00003 0.00000 0.00002 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00003 -0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00155 0.00169 0.00166 0.00164 0.00178 0.00175 -0.00014 0.00034 -0.00021 0.00027 0.00003 -0.00021 0.00011 -0.00013 0.00060 0.00040 -0.00043 -0.00018 0.00041 -0.00015 -0.00028 0.00017 0.00020 0.00000 0.00034 -0.00011 -0.00014 0.00007 -0.00011 0.00009 0.00092 0.00086 0.00073 0.00068 0.00075 0.00070 -0.00055 -0.00039 -0.00008 0.00007 -0.00006 -0.00003 0.00000 0.00002 0.00005 -0.00011 -0.00001 -0.00016 0.00021 0.00000 0.00001 -0.00020 0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00003 0.00016 0.00013 -0.00002 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00004 0.00002 0.00005 -0.00004 0.00017 0.00001 0.00014 0.00004 -0.00006 0.00001 -0.00008 0.00008 0.00006 0.00001 -0.00001 0.00008 -0.00003 0.00000 -0.00004 0.00004 0.00004 0.00007 0.00004 -0.00001 0.00003 0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00001 0.00012 -0.00018 0.00005 0.00009 0.00010 0.00001 -0.00011 -0.00008 0.00018 0.00004 -0.00005 -0.00007 -0.00004 -0.00004 0.00017 0.00000 0.00000 0.00000 0.00000 0.00007 -0.00008 -0.00006 0.00011 -0.00005 -0.00009 -0.00009 0.00018 -0.00003 0.00005 -0.00002 0.00006 -0.00005 -0.00001 0.00003 -0.00006 0.00003 -0.00002 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00011 0.00001 -0.00012 -0.00001 -0.00001 0.00002 -0.00128 -0.00123 -0.00136 -0.00107 -0.00102 -0.00115 0.00031 0.00024 0.00014 0.00006 -0.00016 -0.00028 0.00002 -0.00010 0.00012 0.00001 -0.00009 0.00004 0.00000 0.00009 -0.00009 0.00001 0.00004 0.00008 0.00001 -0.00009 0.00001 -0.00003 0.00002 -0.00002 -0.00120 -0.00110 -0.00126 -0.00117 -0.00110 -0.00101 -0.00011 -0.00002 -0.00019 -0.00010 0.00008 0.00010 -0.00002 0.00001 -0.00005 0.00019 0.00004 0.00028 0.00012 0.00016 0.00000 0.00004 -0.00001 0.00001 -0.00004 -0.00001 -0.00003 0.00001 -0.00027 -0.00023 0.00002 -0.00001 0.00000 -0.00004 0.00000 0.00003 -0.00004 -0.00001 0.00007 -0.00006 0.00023 -0.00003 0.00017 0.00007 -0.00010 -0.00003 -0.00013 0.00011 0.00009 0.00001 -0.00002 0.00007 -0.00001 0.00001 -0.00007 0.00001 0.00003 0.00011 0.00004 -0.00002 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00003 -0.00009 0.00005 0.00011 0.00011 0.00001 -0.00014 -0.00010 0.00024 -0.00002 -0.00015 0.00006 -0.00007 0.00001 0.00017 -0.00004 0.00001 0.00003 0.00005 0.00002 -0.00008 -0.00007 0.00017 -0.00009 -0.00009 -0.00005 0.00014 -0.00003 0.00007 -0.00004 0.00006 -0.00006 0.00000 0.00004 -0.00005 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00014 -0.00001 -0.00013 0.00000 -0.00001 0.00001 0.00026 0.00046 0.00030 0.00056 0.00076 0.00061 0.00018 0.00057 -0.00007 0.00032 -0.00013 -0.00049 0.00012 -0.00024 0.00072 0.00041 -0.00051 -0.00014 0.00041 -0.00006 -0.00037 0.00018 0.00024 0.00008 0.00035 -0.00020 -0.00013 0.00003 -0.00010 0.00007 -0.00028 -0.00024 -0.00053 -0.00049 -0.00035 -0.00031 -0.00066 -0.00041 -0.00028 -0.00002 0.00002 0.00007 -0.00002 0.00003 -0.00001 0.00008 0.00003 0.00012 0.00033 0.00017 0.00001 -0.00015 0.00000 0.00001 -0.00005 -0.00004 -0.00003 -0.00002 -0.00011 -0.00011 0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00002 0.00000 0.00002 3.44096 2.80274 2.63606 2.65413 2.65740 2.54544 2.58322 2.55497 2.60009 2.55611 2.58096 1.92378 1.92376 2.88291 2.08689 2.08630 2.68599 2.67615 2.68130 2.69539 2.05617 2.67217 2.07437 2.66777 2.07248 2.67122 2.07048 2.67468 2.07028 2.07062 2.19108 2.23808 1.85333 1.81209 1.93562 2.05750 2.08119 2.08962 2.11237 1.97862 1.85126 1.87733 1.92911 1.93465 1.88873 2.23692 1.84191 2.20435 2.10613 2.09332 2.08373 1.93803 2.31459 2.03056 1.97936 2.12620 2.17762 2.07337 2.07115 2.13866 2.10212 2.09103 2.09003 2.09732 2.08283 2.10304 2.09360 2.09381 2.09577 2.09843 2.09050 2.09425 2.00878 2.00722 2.26717 2.09116 2.09560 2.09642 1.56140 -0.55861 -2.57655 -1.53459 2.62858 0.61065 0.03023 -3.11342 3.13453 -0.00912 3.11259 -0.03043 0.00963 -3.13339 -0.00058 -3.14107 -0.00557 3.13750 3.13432 -0.00481 3.14041 0.00392 3.14034 -0.00057 -3.13794 -0.00144 -0.00151 3.13937 -3.13903 0.00186 1.85328 -1.29203 -2.35414 0.78373 -0.25999 2.87788 0.00627 -3.13623 -3.13733 0.00335 -3.13961 0.00688 0.00568 -3.13101 3.13777 -0.00225 -0.00750 3.13567 3.14012 -0.00076 -0.00032 -3.14120 -0.00064 -3.13922 3.13606 -0.00252 0.00429 3.14144 -3.13889 -0.00174 -0.00263 -3.14076 3.13595 -0.00218 0.00080 3.13893 -3.13634 0.00179 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000144 0.000024 0.001654 0.000465 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.618723e-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 R28 R29 R30 1 2 2 2 3 3 4 4 5 5 6 6 6 7 7 7 8 9 9 10 11 13 13 14 14 15 15 16 16 18 17 7 8 11 10 11 8 17 12 17 12 27 28 9 19 20 10 13 14 12 21 15 22 16 23 18 24 18 25 26 1.8208 1.4832 1.3948 1.4045 1.4061 1.3469 1.367 1.352 1.376 1.3526 1.3657 1.018 1.018 1.5255 1.1043 1.104 1.4214 1.4162 1.4189 1.4263 1.0881 1.4141 1.0977 1.4117 1.0967 1.4135 1.0957 1.4154 1.0955 1.0957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = 0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 7 7 8 10 8 12 12 12 27 2 2 2 9 9 19 2 2 4 7 7 13 3 3 8 2 2 3 5 5 6 9 9 15 9 9 16 13 13 18 14 14 18 1 1 4 15 15 16 2 2 2 3 4 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 8 11 11 11 17 17 27 28 28 9 19 20 19 20 20 4 10 10 13 14 14 8 12 12 3 21 21 6 10 10 15 22 22 16 23 23 18 24 24 18 25 25 4 5 5 16 26 26 125.5381 128.2375 106.1853 103.8192 110.8966 117.8853 119.2517 119.7321 121.0158 113.3673 106.078 107.5596 110.534 110.8465 108.2061 128.1686 105.5329 126.2983 120.6693 119.9371 119.3932 111.0449 132.607 116.3481 113.4146 121.825 124.7604 118.7972 118.6643 122.5385 120.4395 119.8104 119.7496 120.1648 119.3407 120.4945 119.9551 119.9658 120.0789 120.2317 119.7767 119.9911 115.0869 115.0057 129.9069 119.8145 120.0695 120.1157 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 8 8 8 11 11 11 7 7 11 11 7 7 8 8 11 11 10 10 17 17 8 8 17 17 12 12 27 27 28 28 2 2 19 19 20 20 2 2 4 4 7 7 14 14 7 7 13 13 3 3 8 8 9 9 22 22 9 9 23 23 13 13 24 24 14 14 25 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 9 9 9 9 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 7 7 7 7 7 7 8 8 8 8 11 11 11 11 10 10 11 11 8 8 17 17 12 12 17 17 12 12 12 12 9 9 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 12 12 12 12 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 9 19 20 9 19 20 4 10 4 10 3 21 3 21 8 12 2 21 2 10 1 5 6 10 1 4 5 10 5 10 13 14 13 14 13 14 3 12 3 12 15 22 15 22 16 23 16 23 5 6 5 6 18 24 18 24 18 25 18 25 16 26 16 26 15 26 15 89.4466 -32.0323 -147.6428 -87.958 150.5631 34.9527 1.7221 -178.4186 179.5996 -0.5411 178.3458 -1.7152 0.5447 -179.5163 -0.0742 -179.9934 -0.2898 179.7733 179.5597 -0.2721 179.9539 0.2145 179.9141 -0.0377 -179.8107 -0.0711 -0.079 179.8708 -179.8474 0.1024 106.2016 -74.0139 -134.852 44.9325 -14.8762 164.9082 0.3971 -179.6693 -179.7401 0.1935 -179.8877 0.3903 0.3267 -179.3953 179.7812 -0.1335 -0.4315 179.6537 179.8969 -0.053 -0.0189 -179.9688 -0.0364 -179.8648 179.6858 -0.1426 0.2475 179.9927 -179.8387 -0.0935 -0.1511 -179.9516 179.677 -0.1235 0.0457 179.8461 -179.699 -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|-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 0 249.61489999999986 AuxInfo=1/0/N:18,15,16,13,14,7,11,9,10,12,8,17,1,6,3,5,4,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,15.2,16.2,17.2/rA:28ClNN2N2N2NCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s2;s2s4;s7;s3s8;s2s3;s5s6s10;s9;s9;s13;s14;s1s4s5;s15s16;s7;s7;s11;s13;s14;s15;s16;s18;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.123708 0.000000 5.817708 2.300615 0.000000 2.621113 2.509554 3.650275 0.000000 2.618441 4.125817 3.783452 2.462838 0.000000 4.973253 4.714782 3.124347 4.243142 2.360002 0.000000 5.670921 1.475187 3.720405 3.149170 5.269878 6.149761 0.000000 3.865940 1.393939 2.330682 1.377882 2.755545 3.728867 2.558422 0.000000 6.177431 2.460323 4.423884 3.831877 5.912807 6.802102 1.510508 3.372501 0.000000 4.439563 2.260503 1.402466 2.495591 2.421011 2.454752 3.700241 1.441510 4.440355 0.000000 6.114626 1.432845 1.339145 3.618323 4.545181 4.375975 2.606559 2.261811 3.348106 2.186497 0.000000 3.911114 3.596691 2.595211 2.877008 1.381215 1.367318 4.962964 2.449188 5.644916 1.429298 3.599715 0.000000 7.560697 3.435978 5.075117 5.181253 7.131140 7.737891 2.526128 4.548809 1.401179 5.411200 3.892485 6.699400 0.000000 5.537283 3.153309 4.977189 3.596410 5.632885 6.821715 2.517826 3.543814 1.402478 4.667137 4.176174 5.619743 2.429480 0.000000 8.283422 4.629081 6.095015 6.100858 7.968149 8.588098 3.808711 5.583104 2.421680 6.395564 5.031959 7.589996 1.398222 2.799410 0.000000 6.494191 4.422277 6.011514 4.830708 6.662949 7.772634 3.802511 4.800371 2.422082 5.779172 5.251771 6.656865 2.800072 1.396953 2.422454 0.000000 1.721516 3.633861 4.097210 1.358679 1.372987 3.604538 4.476380 2.277277 5.100722 2.718754 4.465914 2.361415 6.426835 4.717486 7.265841 5.811950 0.000000 7.820037 5.031244 6.507575 5.957065 7.764523 8.604927 4.307356 5.688805 2.796891 6.555671 5.616149 7.572583 2.423975 2.423278 1.398416 1.399138 7.003955 0.000000 5.102689 2.118336 4.392198 2.820477 5.171949 6.422026 1.122148 2.714251 2.168526 4.060662 3.455716 5.137755 3.334727 2.737637 4.503803 4.082536 4.166298 4.803095 0.000000 6.617575 2.117626 4.068040 4.093319 6.104249 6.763226 1.114391 3.376737 2.184338 4.330320 2.812119 5.667563 2.654902 3.438686 4.043211 4.594021 5.392340 4.835311 1.791657 0.000000 7.154532 2.201745 2.161459 4.608218 5.621813 5.285598 2.907113 3.288738 3.502712 3.240493 1.081057 4.630087 3.655459 4.562334 4.796281 5.514905 5.528677 5.615254 3.902883 2.754599 0.000000 8.203900 3.614578 5.098248 5.701014 7.593739 7.997351 2.740269 4.905081 2.166526 5.653506 3.819001 7.028118 1.087844 3.418213 2.155605 3.887897 6.966367 3.407298 3.639282 2.419238 3.315141 0.000000 4.481081 3.112331 4.913603 2.772263 4.851888 6.332271 2.718907 3.084828 2.166663 4.304189 4.310212 5.061953 3.419634 1.093405 3.892806 2.164395 3.815531 3.415411 2.597956 3.781377 4.916663 4.321754 0.000000 9.360208 5.489599 6.797363 7.134767 8.948932 9.411810 4.682168 6.530675 3.408419 7.251225 5.711983 8.483531 2.157859 3.888302 1.088892 3.409247 8.301075 2.159451 5.431290 4.727439 5.300732 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5.829428 3.844358 2.699051 0.000000 8.211823 3.676061 5.225120 5.678082 7.609083 8.078528 2.763521 4.957579 2.180830 5.728404 3.939264 7.089174 1.097698 3.443299 2.178290 3.921017 6.945105 3.441282 3.652377 2.420663 3.464930 0.000000 4.400980 3.172442 5.024096 2.722239 4.832547 6.380622 2.742100 3.134182 2.177360 4.369375 4.391450 5.097979 3.438736 1.096705 3.925677 2.183361 3.762261 3.447743 2.617425 3.792045 5.013681 4.345699 0.000000 9.344765 5.586520 7.000067 7.124756 8.996746 9.560556 4.734165 6.617642 3.447524 7.383629 5.896558 8.598003 2.178932 3.924639 1.095655 3.441694 8.295239 2.179684 5.481426 4.757641 5.523622 2.506014 5.021312 0.000000 6.266043 5.270597 6.853479 5.093468 6.812847 8.178280 4.723102 5.390392 3.444467 6.388979 6.209880 7.048615 3.918877 2.174709 3.440708 1.095548 5.894344 2.180303 4.855143 5.583682 6.608348 5.016554 2.512336 4.347689 0.000000 8.560982 6.195824 7.673075 6.903787 8.674387 9.604937 5.458575 6.788134 3.933058 7.652665 6.806958 8.583798 3.441705 3.443685 2.179639 2.181785 7.881204 1.095722 5.934661 5.945588 6.810629 4.346467 4.353495 2.511692 2.512782 0.000000 5.058483 5.589611 4.129528 4.789042 2.545901 1.018017 6.990425 4.483606 7.682464 3.359952 5.356421 2.064068 8.713621 7.602645 9.563350 8.559504 3.889703 9.493669 7.110873 7.633226 6.287664 9.020696 7.003322 10.432264 8.748470 10.317609 0.000000 5.970978 4.795100 2.828460 4.844677 3.284150 1.018023 6.275360 4.054247 6.999792 2.656918 4.167165 2.068983 7.833472 7.201077 8.741576 8.175694 4.402002 8.897175 6.629850 6.743305 4.937176 7.977454 6.827744 9.500719 8.560194 9.752952 1.772218 0.000000 0.5926201 0.2365982 0.1878293 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= 202 202 202 202 202 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 8778 NPrTT= 44958 LenC2= 7762 LenP2D= 25517. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 1.04D-03 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 202 202 202 202 202 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1195.81093296065 -1195.82088522784 -0.009952267192 -1195.99805197747 -0.177166749630 -1195.99033712697 0.007714850509 -1196.04483996824 -0.054502841271 -1196.05570224926 -0.010862281023 -1196.05600641533 -0.000304166075 -1196.05612041386 -0.000113998526 -1196.05612585954 -0.000005445683 -1196.05607647605 0.000049383495 -1196.05607643510 0.000000040950 -1196.05607681127 -0.000000376174 -1196.05607703910 -0.000000227832 -1196.05607705609 -0.000000016988 -1196.05607705678 -0.000000000692 -1196.05607705685 -0.000000000069 -1196.05607705688 -0.000000000029 -1196.05607705687 0.000000000012 -1196.05607706 18 1.191597563871e+03 -5.449026136157e+03 1.739964613240e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953170. IVT= 150894 IEndB= 150894 NGot= 939524096 MDV= 703135487 LenX= 703135487 LenY= 703091782 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.96451618e-01 -1.34593505e+00 -2.09707143e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 17 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.008007422 0.038648167 0.007221380 0.006896546 -0.009069114 -0.002946943 0.004423337 -0.006487010 -0.005224208 -0.005954803 -0.008187543 0.000624924 -0.006173189 -0.001945130 0.002776424 -0.004726352 -0.000038781 0.002079378 0.001428431 0.003645736 0.013551303 0.017765962 0.002277637 -0.006207659 0.002913653 -0.003363439 0.009242476 -0.011648926 0.005250452 0.007311859 0.003628374 0.022626859 0.007350051 -0.001124201 0.005809997 0.002522482 -0.001149893 -0.003452623 0.001610505 0.006855858 0.007003343 0.000391790 -0.008791827 -0.006772251 -0.002661316 0.001808511 0.009099978 -0.005139699 -0.005126032 -0.045714157 -0.011114639 -0.007802040 0.002574575 -0.006794200 0.002106073 -0.008205428 -0.007715339 0.002514755 0.002858702 -0.005455153 -0.002634325 -0.003785307 0.000397840 0.000018882 -0.005093414 0.003809105 0.001766163 0.000841219 0.001368631 -0.003845879 -0.002622258 -0.000928400 0.000160043 0.003655296 -0.001934303 -0.003463847 0.001246702 -0.002939391 0.005650267 0.007229292 -0.000718155 -0.003502963 -0.008031499 -0.000478741 0.045714157 0.008925668 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1196.06387002357 -1196.06395296713 -0.000082943563 -1196.06395267562 0.000000291509 -1196.06397097759 -0.000018301962 -1196.06397023436 0.000000743223 -1196.06397140934 -0.000001174981 -1196.06397154478 -0.000000135439 -1196.06397156924 -0.000000024459 -1196.06397156979 -0.000000000548 -1196.06397156995 -0.000000000160 -1196.06397156996 -0.000000000008 -1196.06397157 11 1.191339862750e+03 -5.435129540278e+03 1.733137460039e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953170. IVT= 150894 IEndB= 150894 NGot= 939524096 MDV= 703135487 LenX= 703135487 LenY= 703091782 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.694934 -14.078628 -14.036291 -14.019206 -14.015131 -14.012719 -10.019543 -10.010692 -9.988235 -9.979700 -9.964461 -9.947011 -9.928970 -9.919143 -9.917186 -9.916127 -9.914746 -9.911990 -9.173999 -6.999977 -6.986415 -6.985106 -0.969435 -0.926298 -0.879448 -0.839785 -0.814268 -0.786534 -0.768566 -0.717027 -0.700138 -0.684202 -0.653557 -0.621266 -0.593966 -0.562848 -0.554857 -0.545311 -0.528170 -0.497810 -0.476739 -0.474672 -0.467770 -0.439660 -0.424065 -0.418818 -0.417183 -0.412172 -0.392167 -0.388564 -0.383090 -0.365339 -0.363713 -0.342902 -0.331954 -0.317594 -0.308857 -0.281859 -0.279985 -0.263991 -0.255965 -0.246192 -0.243278 -0.236274 -0.232715 -0.216160 -0.207511 -0.071329 -0.054955 -0.048327 -0.044594 -0.018373 -0.007377 0.053042 0.072622 0.080520 0.083155 0.089871 0.096337 0.102968 0.105606 0.122563 0.123774 0.130649 0.137236 0.140440 0.149849 0.166771 0.178236 0.189294 0.204628 0.212213 0.214424 0.221475 0.230680 0.243030 0.246192 0.254931 0.263726 0.270972 0.277114 0.277644 0.288272 0.289728 0.295239 0.310822 0.319021 0.324074 0.332362 0.334523 0.341195 0.344000 0.347468 0.360152 0.369203 0.378259 0.380637 0.388683 0.391871 0.393504 0.406667 0.409415 0.422509 0.428018 0.433126 0.442545 0.459931 0.472609 0.481862 0.485122 0.491531 0.500404 0.526440 0.539138 0.546279 0.570949 0.578245 0.587842 0.600134 0.610035 0.621269 0.628397 0.633226 0.650846 0.663107 0.663690 0.680006 0.693307 0.698655 0.711516 0.729650 0.734428 0.745745 0.757720 0.783594 0.817760 0.827174 0.840702 0.860064 0.889538 0.906824 0.919249 0.936710 0.947825 0.970021 0.985387 0.993852 1.012987 1.035833 1.065223 1.088513 1.100112 1.116486 1.129909 1.164637 1.176550 1.193543 1.257280 1.295333 1.331622 1.341125 1.429009 1.438595 1.461992 1.486450 1.548290 5.884626 5.909892 5.915501 8.830115 22.288268 22.344693 22.427083 22.481950 22.518028 22.545321 22.560314 22.596829 22.642657 22.661961 22.702245 22.767407 31.444666 31.474382 31.515812 31.532160 31.552086 217.734102 137.016812 22.044556 22.045723 22.045682 22.047331 22.045807 15.957849 15.956620 15.952760 15.955259 15.957268 15.951064 15.955652 15.955104 15.955996 15.956225 15.955830 15.954557 21.398000 20.478512 20.496987 20.498374 1.782907 1.872884 1.964703 1.987853 2.120405 1.547078 2.597654 1.697274 2.090833 1.607305 1.672053 1.787218 1.897216 1.609605 1.503228 1.560691 1.459356 1.627216 1.615372 1.347981 1.379437 1.248752 1.396703 1.410311 1.389709 1.611137 1.375700 1.944403 1.196904 1.328089 1.347203 1.396343 0.994519 1.423761 1.368187 1.798249 2.032614 2.323011 1.791912 1.930314 1.893886 1.153122 1.272713 2.008416 1.723734 1.846694 1.565608 1.386879 1.855137 1.974337 3.012762 1.439817 1.580177 1.378471 1.366550 1.976609 1.528211 1.440719 1.678971 1.589137 1.147726 1.321611 1.443883 1.181185 1.421341 1.312848 1.641631 2.031661 1.171369 1.751509 1.591145 1.514964 1.860241 1.285968 1.446113 1.575924 1.539383 1.359254 1.338330 1.405055 1.384986 1.593914 1.655004 1.498931 2.173234 1.888059 2.296117 1.631930 1.438763 1.883020 1.762203 1.823859 1.631646 1.862023 1.671577 2.052084 2.304367 1.869392 1.808323 2.462183 1.870020 2.144647 2.203829 2.342542 1.949638 2.125109 1.874349 1.919824 2.866945 2.277303 1.897097 2.216473 3.398868 3.532748 2.183370 2.242141 2.188195 3.098893 2.191859 2.606684 2.179410 2.161555 2.181622 2.170484 2.219501 2.360802 2.636259 2.985940 2.276171 2.849252 2.602956 2.691821 2.520238 2.681741 2.546103 2.699961 2.597961 2.824328 2.812145 2.848918 2.764318 3.012423 2.791506 2.806297 2.954841 2.924439 2.879721 2.755912 2.993183 2.681505 2.746732 3.242000 2.868775 2.586244 2.864414 2.783546 2.967495 3.570565 2.880564 3.798978 3.821350 4.073995 3.242914 4.028762 16.518763 16.516307 16.583113 34.867266 57.409058 57.405636 57.403328 57.398220 57.410215 57.406411 57.402405 57.400259 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0.10847 0.30186 0.32995 0.01786 0.44625 0.22363 0.07427 0.19939 -0.01630 0.49017 0.51352 1.16454 -0.31139 1.65226 0.50452 0.74181 0.42973 -0.20957 -0.13615 -0.40647 1.17828 1.14545 -0.90482 -0.03660 0.25388 0.12135 -0.09875 0.06098 0.39864 0.27910 -0.17785 -0.10616 0.11679 -0.04597 -0.19997 -0.11442 0.12965 0.58488 0.23475 0.35837 0.10925 0.23379 -0.38063 -0.57397 -0.00061 -0.01977 0.03322 -0.01988 -0.01320 0.00966 0.01314 0.00707 -0.01302 0.00382 0.03317 0.00817 -0.00101 0.00286 0.00898 -0.00070 -0.01542 0.00657 -0.01859 0.01688 0.03896 -0.00332 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|28 H 1S|2S 0.74385 1.22400 0.97485 1.00987 1.09583 0.90636 1.80294 1.78252 1.80183 0.22720 0.22886 0.22770 0.92697 0.66521 0.90812 0.94892 0.58106 0.95830 1.15923 0.83094 0.83263 0.70453 1.00195 0.98547 1.09060 0.14408 0.05884 0.33835 1.15983 0.83026 0.88863 0.77714 0.94257 1.03202 0.92493 0.06315 0.19618 0.26761 1.15969 0.83037 0.88006 0.73863 1.01267 0.96920 0.96574 0.10104 0.02043 0.28652 1.15965 0.83046 0.87864 0.71550 1.07473 0.94507 0.93871 0.22235 -0.02367 0.23528 1.15905 0.83134 0.82092 0.74216 1.01607 1.00635 1.13423 0.25596 0.20531 0.43792 1.17427 0.81417 0.72918 0.74586 0.80441 0.96342 0.88904 0.08242 0.23969 0.13912 1.17426 0.81406 0.76833 0.25588 0.85755 0.88663 0.85521 0.04063 -0.02517 0.18361 1.17440 0.81404 0.75673 0.37008 0.87017 0.89122 0.82270 -0.08753 -0.15836 0.04941 1.17418 0.81403 0.75120 0.37864 0.91108 0.85269 0.88590 0.03353 0.09150 0.20617 1.17441 0.81418 0.77930 0.43665 0.88991 0.85885 0.81896 0.13297 0.12243 0.19029 1.17441 0.81407 0.77947 0.23956 0.87800 0.87337 0.79740 0.12586 -0.00026 0.13309 1.17440 0.81407 0.75280 0.55115 0.88150 0.89561 0.83223 0.09286 0.21216 0.20649 1.17440 0.81402 0.75386 0.56862 0.90356 0.88789 0.81963 0.17122 0.12466 0.13982 1.17442 0.81416 0.75632 0.52016 0.89295 0.89037 0.81993 0.15149 0.07095 0.13177 1.17442 0.81413 0.75635 0.52636 0.87422 0.90411 0.82420 0.01999 0.16080 0.17573 1.17439 0.81432 0.76455 0.54076 0.87235 0.81595 0.83760 0.28431 0.01541 0.23943 1.17443 0.81417 0.75671 0.53367 0.88957 0.88087 0.82906 0.12299 0.03699 0.19397 0.50711 0.23052 0.51273 0.26146 0.51177 0.22268 0.51622 0.25755 0.51107 0.21306 0.51575 0.25574 0.51535 0.25235 0.51551 0.25228 0.48573 0.17540 0.48583 0.16567 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 28 Cl N N N N N C C C C C C C C C C C C H H H H H H H H H H -0.014375 -0.146638 -0.082314 0.035664 0.023287 -0.609317 -0.581575 0.189010 0.497143 -0.098913 -0.217952 0.185028 -0.413276 -0.357677 -0.222522 -0.230312 -0.359064 -0.232419 0.262370 0.225808 0.265554 0.226231 0.275869 0.228511 0.232304 0.232208 0.338863 0.348502 0.00000 -8.75346280e-01 -1.51538267e+00 -1.80731951e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.2249 -3.8517 -0.4594 4.4718 -96.1442 -114.6280 -107.3981 -7.2919 -5.6351 -5.0362 9.9126 -8.5712 -1.3414 -7.2919 -5.6351 -5.0362 -25.3255 -76.4454 -11.0841 -52.9476 -82.1464 -68.3332 -11.1060 -25.6845 -7.9785 24.7748 -4586.5180 -1903.3450 -514.5189 -366.4662 -104.0407 -211.2689 -60.4432 -58.4009 -34.3033 -1171.0685 -865.8042 -393.1795 10.6519 -26.2994 -100.3370 0 -1196.0639716 8.376E-9 4.405E-5 7.3697411,-6.3724801,-0.997261,-5.4213547,-4.1895367,-3.7442862 C01 [X(C12H10Cl1N5)] -0.8753463 -1.5153827 -0.180732 @ 0.000009218 0.000022040 -0.000000228 -0.000090008 -0.000057742 0.000040814 0.000014234 -0.000049899 0.000061383 0.000026005 -0.000085122 -0.000028668 0.000037964 -0.000110027 -0.000044115 0.000087895 -0.000073420 -0.000051945 0.000017248 -0.000048060 0.000014789 0.000140650 0.000104302 0.000006046 0.000009576 -0.000010068 0.000013001 -0.000006144 0.000053839 -0.000057955 -0.000092471 -0.000035966 -0.000029762 -0.000017104 0.000169676 0.000009353 -0.000017271 0.000023803 -0.000044739 -0.000036718 0.000013365 -0.000010245 0.000004928 -0.000010809 0.000006494 0.000004118 0.000002845 0.000005222 -0.000058943 0.000038891 0.000088584 0.000009262 0.000005929 0.000004430 0.000011554 0.000008857 -0.000022638 -0.000010318 -0.000015951 -0.000006543 -0.000019642 -0.000003003 0.000003255 0.000001954 -0.000004818 -0.000000953 0.000007340 -0.000006385 0.000003085 0.000005327 0.000006860 -0.000004708 -0.000000108 0.000001139 0.000011421 0.000003305 0.000003333 0.000003290 -0.000015171 0.000033475 0.000015455 -0.000026679 0.000022917 0.000015880 249.61489999999986 AuxInfo=1/0/N:18,15,16,13,14,7,11,9,10,12,8,17,1,6,3,5,4,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,15.2,16.2,17.2/rA:28ClNN2N2N2NCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s2;s2s4;s7;s3s8;s2s3;s5s6s10;s9;s9;s13;s14;s1s4s5;s15s16;s7;s7;s11;s13;s14;s15;s16;s18;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000276482 EM64L-G09RevD.01 26-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C12H10ClN5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 249.61489999999986 0 1 AuxInfo=1/0/N:18,15,16,13,14,7,11,9,10,12,8,17,1,6,3,5,4,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,15.2,16.2,17.2/rA:28ClNN2N2N2NCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s2;s2s4;s7;s3s8;s2s3;s5s6s10;s9;s9;s13;s14;s1s4s5;s15s16;s7;s7;s11;s13;s14;s15;s16;s18;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11302.inp" -scrdir="/scratch/" chk=000276482-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 000276482 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 35 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000200 0.000062 0.077384 0.020770 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.191672e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1314.5882044316 208 484 208 67 67 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 28 28 28 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 0 249.61489999999986 AuxInfo=1/0/N:18,15,16,13,14,7,11,9,10,12,8,17,1,6,3,5,4,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,15.2,16.2,17.2/rA:28ClNN2N2N2NCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s2;s2s4;s7;s3s8;s2s3;s5s6s10;s9;s9;s13;s14;s1s4s5;s15s16;s7;s7;s11;s13;s14;s15;s16;s18;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.168138 0.000000 5.896070 2.300104 0.000000 2.689075 2.484150 3.648496 0.000000 2.688316 4.091854 3.776058 2.450297 0.000000 5.040770 4.690458 3.114956 4.233852 2.359879 0.000000 5.678212 1.483182 3.732333 3.104713 5.226532 6.128665 0.000000 3.922170 1.394822 2.330901 1.367035 2.717966 3.697943 2.559353 0.000000 6.146829 2.514344 4.528132 3.781938 5.896430 6.847940 1.525533 3.409217 0.000000 4.513679 2.242267 1.406148 2.487924 2.410464 2.448463 3.686902 1.421402 4.493195 0.000000 6.152537 1.404518 1.346947 3.577234 4.509665 4.360891 2.598293 2.238382 3.437306 2.167100 0.000000 3.983184 3.573467 2.593632 2.869117 1.375974 1.365739 4.939319 2.419546 5.675808 1.426281 3.579578 0.000000 7.545639 3.508091 5.220143 5.151061 7.143407 7.825423 2.556695 4.606679 1.416153 5.496646 4.027370 6.765146 0.000000 5.468905 3.225911 5.113692 3.548339 5.624239 6.890981 2.549674 3.599785 1.418864 4.747850 4.288600 5.671358 2.447657 0.000000 8.257858 4.722585 6.285698 6.083194 8.003857 8.718905 3.857418 5.664086 2.456445 6.517692 5.205099 7.690945 1.414060 2.828994 0.000000 6.412974 4.512673 6.193393 4.798426 6.679430 7.887023 3.848901 4.876195 2.453398 5.895711 5.405612 6.744867 2.823335 1.411726 2.447628 0.000000 1.820840 3.594318 4.076610 1.352050 1.352578 3.582382 4.425221 2.239494 5.051847 2.693315 4.412816 2.337449 6.398562 4.668663 7.251173 5.778544 0.000000 7.764968 5.132770 6.713770 5.938181 7.801377 8.746895 4.362855 5.776780 2.837337 6.690513 5.797123 7.682487 2.448224 2.451198 1.413546 1.415379 6.986632 0.000000 5.089411 2.080058 4.338778 2.754802 5.083623 6.338101 1.104343 2.670381 2.174556 3.988420 3.383590 5.056823 3.357773 2.765946 4.550643 4.129883 4.089443 4.859823 0.000000 6.639893 2.099218 4.039432 4.055340 6.055936 6.721216 1.104017 3.363868 2.178259 4.292601 2.762903 5.627441 2.663198 3.453179 4.069311 4.621753 5.344389 4.869686 1.788932 0.000000 7.197423 2.183634 2.160856 4.573366 5.593294 5.274862 2.906388 3.275480 3.610795 3.226323 1.088058 4.615737 3.820531 4.694841 5.004357 5.696022 5.482895 5.829428 3.844358 2.699050 0.000000 8.211823 3.676061 5.225120 5.678082 7.609083 8.078528 2.763520 4.957578 2.180830 5.728404 3.939264 7.089173 1.097698 3.443299 2.178291 3.921017 6.945104 3.441282 3.652377 2.420663 3.464929 0.000000 4.400980 3.172442 5.024096 2.722239 4.832547 6.380622 2.742099 3.134181 2.177359 4.369375 4.391450 5.097979 3.438735 1.096705 3.925677 2.183361 3.762261 3.447743 2.617426 3.792045 5.013680 4.345699 0.000000 9.344765 5.586520 7.000067 7.124756 8.996746 9.560556 4.734165 6.617642 3.447524 7.383629 5.896559 8.598003 2.178933 3.924640 1.095656 3.441694 8.295239 2.179684 5.481427 4.757642 5.523622 2.506014 5.021313 0.000000 6.266043 5.270598 6.853479 5.093468 6.812847 8.178280 4.723102 5.390392 3.444467 6.388980 6.209881 7.048616 3.918878 2.174710 3.440709 1.095549 5.894344 2.180303 4.855143 5.583682 6.608348 5.016554 2.512336 4.347689 0.000000 8.560982 6.195825 7.673075 6.903787 8.674388 9.604938 5.458575 6.788134 3.933059 7.652665 6.806958 8.583799 3.441706 3.443686 2.179639 2.181786 7.881205 1.095723 5.934662 5.945588 6.810629 4.346467 4.353496 2.511692 2.512782 0.000000 5.058483 5.589611 4.129529 4.789043 2.545901 1.018017 6.990426 4.483606 7.682464 3.359953 5.356421 2.064068 8.713621 7.602645 9.563350 8.559504 3.889703 9.493670 7.110873 7.633226 6.287664 9.020696 7.003322 10.432264 8.748470 10.317610 0.000000 5.970978 4.795100 2.828460 4.844678 3.284151 1.018024 6.275361 4.054248 6.999792 2.656917 4.167165 2.068983 7.833472 7.201077 8.741577 8.175693 4.402002 8.897175 6.629850 6.743306 4.937176 7.977454 6.827744 9.500720 8.560195 9.752952 1.772218 0.000000 C12H10ClN5 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 0 249.61489999999986 AuxInfo=1/0/N:18,15,16,13,14,7,11,9,10,12,8,17,1,6,3,5,4,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,15.2,16.2,17.2/rA:28ClNN2N2N2NCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s2;s2s4;s7;s3s8;s2s3;s5s6s10;s9;s9;s13;s14;s1s4s5;s15s16;s7;s7;s11;s13;s14;s15;s16;s18;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5926201 0.2365982 0.1878293 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= 8778 NPrTT= 44958 LenC2= 7762 LenP2D= 25517. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 1.04D-03 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 202 202 202 202 202 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1195.83337783250 -1195.83795643597 -0.004578603473 -1196.01282309314 -0.174866657165 -1196.00398912009 0.008833973051 -1196.05320093767 -0.049211817586 -1196.06349658184 -0.010295644166 -1196.06386650296 -0.000369921126 -1196.06395203832 -0.000085535357 -1196.06395887342 -0.000006835101 -1196.06394231173 0.000016561690 -1196.06394233499 -0.000000023260 -1196.06394271088 -0.000000375888 -1196.06394288808 -0.000000177200 -1196.06394290410 -0.000000016019 -1196.06394290494 -0.000000000841 -1196.06394290504 -0.000000000096 -1196.06394290504 0.000000000002 -1196.06394291 17 1.191339939544e+03 -5.435129795807e+03 1.733137708927e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=240953510. IVT= 151234 IEndB= 151234 NGot= 939524096 MDV= 703135147 LenX= 703135147 LenY= 703091442 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= 21736 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 939523604 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=240810779. 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.09D-14 1.15D-09 XBig12= 4.33D+02 1.33D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.09D-14 1.15D-09 XBig12= 1.39D+02 2.09D+00. 84 vectors produced by pass 2 Test12= 1.09D-14 1.15D-09 XBig12= 7.61D-01 2.08D-01. 84 vectors produced by pass 3 Test12= 1.09D-14 1.15D-09 XBig12= 1.28D-03 5.68D-03. 73 vectors produced by pass 4 Test12= 1.09D-14 1.15D-09 XBig12= 5.15D-07 4.80D-05. 16 vectors produced by pass 5 Test12= 1.09D-14 1.15D-09 XBig12= 4.85D-11 5.77D-07. 3 vectors produced by pass 6 Test12= 1.09D-14 1.15D-09 XBig12= 4.43D-15 6.64D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 428 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 169.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 215.371 -15.323 185.044 -9.862 4.233 106.940 388.685 -43.532 385.066 -41.122 5.221 205.455 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1795.300S 2018-03-26T05:45:11.000+02:00 -100.69492 -14.07863 -14.03629 -14.01920 -14.01513 -14.01271 -10.01953 -10.01069 -9.98823 -9.97971 -9.96446 -9.94701 -9.92896 -9.91914 -9.91719 -9.91613 -9.91475 -9.91199 -9.17399 -6.99997 -6.98641 -6.98510 -0.96944 -0.92630 -0.87945 -0.83979 -0.81427 -0.78655 -0.76856 -0.71703 -0.70014 -0.68419 -0.65356 -0.62127 -0.59396 -0.56285 -0.55485 -0.54531 -0.52817 -0.49781 -0.47674 -0.47468 -0.46778 -0.43966 -0.42406 -0.41882 -0.41718 -0.41217 -0.39216 -0.38856 -0.38307 -0.36534 -0.36371 -0.34290 -0.33195 -0.31759 -0.30885 -0.28186 -0.27998 -0.26397 -0.25596 -0.24619 -0.24328 -0.23627 -0.23271 -0.21616 -0.20751 -0.07133 -0.05495 -0.04833 -0.04459 -0.01837 -0.00737 0.05304 0.07262 0.08051 0.08315 0.08988 0.09633 0.10297 0.10560 0.12256 0.12377 0.13066 0.13726 0.14045 0.14986 0.16680 0.17827 0.18928 0.20465 0.21224 0.21444 0.22150 0.23069 0.24313 0.24624 0.25499 0.26372 0.27099 0.27712 0.27765 0.28828 0.28974 0.29524 0.31081 0.31901 0.32409 0.33236 0.33452 0.34120 0.34401 0.34743 0.36015 0.36921 0.37830 0.38064 0.38871 0.39185 0.39350 0.40664 0.40944 0.42253 0.42803 0.43314 0.44256 0.45992 0.47266 0.48187 0.48514 0.49156 0.50041 0.52642 0.53915 0.54630 0.57095 0.57824 0.58786 0.60015 0.61002 0.62127 0.62839 0.63328 0.65082 0.66308 0.66372 0.68000 0.69331 0.69865 0.71153 0.72965 0.73436 0.74572 0.75771 0.78358 0.81775 0.82717 0.84072 0.86010 0.88954 0.90682 0.91924 0.93670 0.94783 0.97002 0.98540 0.99389 1.01303 1.03586 1.06520 1.08856 1.10011 1.11649 1.12985 1.16464 1.17654 1.19354 1.25727 1.29534 1.33157 1.34111 1.42908 1.43861 1.46204 1.48647 1.54826 5.88464 5.90988 5.91551 8.83010 22.28827 22.34469 22.42709 22.48194 22.51803 22.54532 22.56031 22.59683 22.64266 22.66196 22.70224 22.76741 31.44467 31.47438 31.51582 31.53216 31.55209 217.73411 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 28 Cl N N N N N C C C C C C C C C C C C H H H H H H H H H H -0.014295 -0.146673 -0.082325 0.035499 0.023194 -0.609308 -0.581600 0.189279 0.497322 -0.099136 -0.218006 0.185101 -0.413350 -0.357786 -0.222498 -0.230365 -0.358966 -0.232422 0.262344 0.225808 0.265625 0.226261 0.275894 0.228513 0.232338 0.232201 0.338865 0.348484 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 16 17 18 Cl N N N N N C C C C C C C C C C C C -0.014295 -0.146673 -0.082325 0.035499 0.023194 0.078041 -0.093448 0.189279 0.497322 -0.099136 0.047620 0.185101 -0.187088 -0.081892 0.006015 0.001973 -0.358966 -0.000221 0.00000 1.06388001e+00 -1.39710323e+00 1.07379476e-01 2.15370790e+02 -1.53227283e+01 1.85043625e+02 -9.86206382e+00 4.23281236e+00 1.06940216e+02 -3.0055 -0.0027 -0.0021 -0.0015 3.3382 5.4852 21.9640 35.6927 41.1485 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 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|A|A|A 20.9821 35.5998 41.1379 99.8481 128.6768 142.5205 198.5377 224.7632 240.0256 276.2375 290.5359 345.4325 362.8487 366.8609 404.4590 457.5911 513.0295 527.9920 546.6951 547.6731 585.4307 610.1014 617.7454 639.2538 663.5640 665.8771 701.9775 717.3227 751.8405 786.5529 789.4615 812.4283 826.8231 860.8820 867.5319 927.1449 949.1401 984.9615 989.8692 992.5096 1004.5974 1018.5031 1027.6263 1083.7290 1131.4197 1172.9509 1174.7848 1192.1796 1210.0240 1223.9757 1248.4164 1299.6876 1314.3061 1338.6099 1348.5452 1357.7980 1384.4588 1389.5734 1425.9643 1444.8729 1451.9338 1472.7872 1486.1980 1546.6043 1579.1135 1596.2804 1614.8421 1634.2773 3021.5466 3081.3281 3113.1644 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