Gaussian 09 GINC-KIMIK2063 CBGUSER 000291001 EM64L-G09RevD.01 11-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 205.59879999999993 0 1 AuxInfo=1/0/N:14,15,10,12,11,13,6,8,7,9,3,4,5,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2/rA:25ClN2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:s1;;;s2s3s4;s3;s4;s3;s4;s6;s7;s8;s9;s10s12;s11s13;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5408.inp" -scrdir="/scratch/" chk=000291001.chk nprocshared=4 mem=3GB #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 000291001 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 35 14 12 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 12.0000000 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 0 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 (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 1 2 3 3 3 4 4 4 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15 2 5 5 6 8 5 7 9 10 16 11 17 12 18 13 19 14 20 15 21 14 22 15 23 24 25 1.7085 1.3013 1.4891 1.406 1.4065 1.4922 1.4015 1.4015 1.3964 1.0913 1.3976 1.0898 1.3968 1.0942 1.3976 1.0898 1.3988 1.0891 1.3989 1.0893 1.398 1.0893 1.3989 1.0893 1.0892 1.0892 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 5 5 6 5 5 7 2 2 3 3 3 10 4 4 11 3 3 12 4 4 13 6 6 14 7 7 15 8 8 14 9 9 15 10 10 12 11 11 13 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 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 5 6 8 8 7 9 9 3 4 4 10 16 16 11 17 17 12 18 18 13 19 19 14 20 20 15 21 21 14 22 22 15 23 23 12 24 24 13 25 25 118.3238 120.0064 120.6035 119.3902 119.7453 119.7413 120.5093 117.6957 124.5973 117.707 120.1331 120.4337 119.4332 119.5524 120.1287 120.3181 120.1634 119.996 119.8406 119.5523 120.1289 120.3181 120.2472 119.7734 119.9795 120.1429 119.8298 120.0271 120.2019 119.736 120.0621 120.1429 119.8296 120.0273 119.8642 120.0519 120.0839 120.1001 119.9496 119.95 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 6 6 8 8 5 5 8 8 5 5 6 6 7 7 9 9 5 5 9 9 5 5 7 7 3 3 16 16 4 4 17 17 3 3 18 18 4 4 19 19 6 6 20 20 7 7 21 21 8 8 22 22 9 9 23 23 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 5 5 5 5 5 5 6 6 6 6 8 8 8 8 5 5 5 5 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 15 3 4 2 4 2 4 10 16 10 16 12 18 12 18 2 3 2 3 11 17 11 17 13 19 13 19 14 20 14 20 15 21 15 21 14 22 14 22 15 23 15 23 12 24 12 24 13 25 13 25 10 24 10 24 11 25 11 25 179.996 -0.0049 179.7287 -0.2705 -0.2697 179.7311 -179.9998 0.0013 -0.0013 179.9997 179.9995 0.0008 0.001 -179.9977 -89.4801 90.519 89.7926 -90.2083 179.2787 -0.41 0.0116 -179.677 -179.2768 0.4149 -0.0097 179.6819 0.0009 -179.9987 179.9999 0.0002 0.0213 -179.8111 179.7093 -0.1231 -0.0003 179.999 179.9984 -0.0023 -0.0251 179.8097 -179.7161 0.1186 -0.0002 -179.9988 179.9995 0.0008 -0.0561 -179.8898 179.776 -0.0577 -0.0002 179.9985 -179.9995 -0.0008 0.058 179.8917 -179.7764 0.0573 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 134 150 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 33240 LenC2= 6015 LenP2D= 20281. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 8.85D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00279 0.01213 0.01692 0.01738 0.01962 0.02058 0.02062 0.02083 0.02090 0.02097 0.02102 0.02107 0.02110 0.02110 0.02113 0.02114 0.02116 0.02121 0.02125 0.02225 0.02261 0.04497 0.10622 0.14998 0.15856 0.15957 0.16000 0.16000 0.16001 0.16006 0.16012 0.16022 0.16064 0.21398 0.21927 0.22012 0.22021 0.22259 0.23190 0.23556 0.24469 0.25597 0.27353 0.30588 0.33966 0.34323 0.34393 0.34842 0.34872 0.34892 0.34897 0.34899 0.34908 0.34917 0.35199 0.41321 0.41621 0.41695 0.41826 0.43013 0.45137 0.45379 0.45553 0.45672 0.45830 0.45985 0.46310 0.49991 0.65534 RFO step: Lambda=-5.52464138D-07. 1 2 3 0.00214327 0.00000210 0.00000000 0.00000136 0.00000063 0.00000063 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 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 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 3.59771 2.50716 2.84150 2.68653 2.68844 2.82514 2.68319 2.68404 2.66749 2.06885 2.66609 2.06724 2.66321 2.06721 2.66745 2.07011 2.67216 2.07015 2.67352 2.06982 2.67508 2.07007 2.67235 2.06992 2.07051 2.07047 2.01752 2.09763 2.10376 2.08167 2.11400 2.08678 2.08235 1.95676 2.25217 2.07424 2.09794 2.09162 2.09359 2.09748 2.08960 2.09606 2.09863 2.07528 2.10927 2.10037 2.08740 2.09535 2.09919 2.08854 2.09545 2.09943 2.08819 2.09556 2.09929 2.08954 2.09434 2.09596 2.09027 2.09695 2.08965 2.09645 2.09707 2.09049 2.09618 2.09651 3.05200 -0.09488 2.62311 -0.51379 -0.50114 2.64515 -3.12226 0.00978 0.00220 3.13425 3.12223 -0.02339 -0.00218 3.13538 -0.88551 2.25049 2.26693 -0.88026 -3.13206 -0.00018 -0.00129 3.13059 -3.13190 -0.00280 0.02034 -3.13374 -0.00070 3.13857 -3.13273 0.00654 -0.01566 3.13114 3.13568 -0.00071 0.00064 3.13590 -3.13684 -0.00158 -0.02248 3.12314 3.13165 -0.00591 -0.00085 -3.13744 -3.14011 0.00649 0.01361 -3.13074 -3.13321 0.00563 0.00088 3.13746 -3.13436 0.00222 0.00545 -3.13339 -3.14020 0.00416 0.00017 -0.00002 0.00003 0.00003 -0.00008 -0.00002 0.00001 0.00007 -0.00001 0.00000 0.00002 -0.00002 0.00001 0.00002 -0.00002 0.00000 0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00014 -0.00003 -0.00001 0.00004 0.00018 -0.00014 -0.00004 -0.00022 0.00026 -0.00004 -0.00002 0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00003 -0.00001 0.00002 -0.00002 0.00000 -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 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00010 -0.00004 0.00002 -0.00003 0.00003 -0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00008 -0.00002 -0.00006 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00076 0.00011 -0.00021 0.00003 0.00009 0.00007 0.00001 -0.00003 0.00002 -0.00002 0.00000 -0.00001 -0.00005 0.00001 0.00003 0.00001 -0.00003 0.00000 0.00002 0.00000 0.00005 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00018 0.00019 -0.00014 -0.00005 -0.00012 0.00009 0.00002 -0.00008 -0.00021 0.00028 0.00001 0.00003 -0.00004 -0.00002 0.00000 0.00002 0.00002 -0.00007 0.00005 0.00000 0.00001 -0.00001 0.00002 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00001 0.00003 -0.00004 -0.00002 0.00000 0.00002 -0.00001 0.00004 -0.00003 0.00001 0.00000 -0.00001 -0.00113 -0.00053 0.00044 -0.00009 0.00049 -0.00004 0.00009 0.00000 0.00004 -0.00005 -0.00015 -0.00020 -0.00011 -0.00015 -0.00016 0.00048 0.00004 0.00068 0.00021 0.00018 0.00001 -0.00002 -0.00015 -0.00008 0.00004 0.00012 0.00004 0.00002 0.00013 0.00011 -0.00005 -0.00009 -0.00002 -0.00006 0.00009 0.00008 0.00013 0.00012 -0.00006 -0.00004 -0.00014 -0.00012 -0.00007 -0.00007 -0.00005 -0.00005 0.00004 0.00001 0.00008 0.00005 0.00000 0.00001 0.00001 0.00002 0.00002 0.00005 0.00001 0.00004 0.00067 -0.00026 0.00048 0.00003 -0.00021 -0.00023 -0.00009 0.00009 -0.00004 -0.00001 0.00005 -0.00004 0.00002 0.00003 -0.00007 -0.00004 0.00001 -0.00003 -0.00008 -0.00001 -0.00005 -0.00001 0.00001 0.00000 -0.00002 -0.00003 -0.00058 -0.00040 0.00026 0.00013 0.00052 -0.00048 -0.00004 -0.00027 0.00059 -0.00032 -0.00005 -0.00002 0.00007 0.00003 0.00003 -0.00005 -0.00009 0.00027 -0.00018 -0.00001 -0.00005 0.00007 -0.00006 0.00006 0.00000 0.00002 -0.00006 0.00004 0.00003 -0.00003 0.00000 0.00005 -0.00003 -0.00003 0.00003 0.00000 -0.00003 -0.00005 0.00004 0.00001 -0.00004 0.00092 0.00107 0.00021 0.00169 0.00083 0.00045 0.00047 -0.00017 -0.00015 -0.00023 -0.00011 0.00039 0.00051 -0.00404 -0.00301 -0.00395 -0.00292 0.00009 0.00011 0.00000 0.00002 -0.00008 0.00010 0.00000 0.00018 -0.00014 -0.00023 -0.00016 -0.00025 0.00000 0.00007 -0.00002 0.00005 -0.00032 -0.00020 -0.00044 -0.00032 -0.00001 0.00018 -0.00019 0.00000 0.00022 0.00012 0.00031 0.00022 0.00000 -0.00008 -0.00007 -0.00015 0.00001 0.00011 -0.00010 -0.00001 0.00001 0.00009 -0.00018 -0.00010 0.00143 -0.00015 0.00027 0.00006 -0.00013 -0.00016 -0.00007 0.00006 -0.00002 -0.00003 0.00004 -0.00005 -0.00004 0.00004 -0.00004 -0.00003 -0.00001 -0.00003 -0.00005 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00002 -0.00003 -0.00041 -0.00021 0.00012 0.00009 0.00040 -0.00039 -0.00002 -0.00034 0.00038 -0.00003 -0.00004 0.00001 0.00003 0.00001 0.00003 -0.00003 -0.00007 0.00020 -0.00013 -0.00001 -0.00004 0.00006 -0.00004 0.00003 0.00001 0.00002 -0.00006 0.00004 0.00003 0.00000 -0.00004 0.00004 -0.00003 -0.00001 0.00002 0.00003 -0.00006 -0.00004 0.00004 0.00000 -0.00117 0.00039 0.00151 0.00012 0.00218 0.00079 0.00054 0.00047 -0.00013 -0.00019 -0.00038 -0.00031 0.00029 0.00036 -0.00419 -0.00253 -0.00390 -0.00225 0.00030 0.00029 0.00001 0.00000 -0.00023 0.00002 0.00004 0.00030 -0.00009 -0.00021 -0.00002 -0.00014 -0.00005 -0.00003 -0.00004 -0.00001 -0.00023 -0.00013 -0.00030 -0.00020 -0.00006 0.00014 -0.00032 -0.00012 0.00015 0.00005 0.00027 0.00016 0.00003 -0.00008 0.00001 -0.00010 0.00001 0.00012 -0.00009 0.00001 0.00002 0.00014 -0.00018 -0.00007 3.59914 2.50701 2.84178 2.68660 2.68831 2.82498 2.68312 2.68410 2.66747 2.06881 2.66614 2.06719 2.66317 2.06725 2.66741 2.07008 2.67215 2.07012 2.67346 2.06981 2.67508 2.07006 2.67234 2.06991 2.07050 2.07044 2.01711 2.09742 2.10388 2.08175 2.11440 2.08640 2.08233 1.95642 2.25255 2.07421 2.09790 2.09163 2.09362 2.09749 2.08963 2.09603 2.09857 2.07547 2.10914 2.10036 2.08735 2.09541 2.09915 2.08857 2.09546 2.09945 2.08813 2.09560 2.09933 2.08954 2.09430 2.09600 2.09024 2.09694 2.08967 2.09649 2.09702 2.09045 2.09622 2.09651 3.05083 -0.09449 2.62462 -0.51367 -0.49895 2.64594 -3.12173 0.01025 0.00208 3.13405 3.12185 -0.02371 -0.00189 3.13574 -0.88970 2.24795 2.26303 -0.88250 -3.13176 0.00011 -0.00128 3.13059 -3.13213 -0.00277 0.02039 -3.13344 -0.00079 3.13836 -3.13276 0.00640 -0.01571 3.13111 3.13564 -0.00072 0.00041 3.13578 -3.13714 -0.00178 -0.02255 3.12328 3.13133 -0.00603 -0.00070 -3.13739 -3.13985 0.00665 0.01365 -3.13081 -3.13320 0.00552 0.00089 3.13758 -3.13446 0.00223 0.00547 -3.13325 -3.14037 0.00409 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000264 0.000047 0.009817 0.002143 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.379039e-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 1 2 3 3 3 4 4 4 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15 2 5 5 6 8 5 7 9 10 16 11 17 12 18 13 19 14 20 15 21 14 22 15 23 24 25 1.9038 1.3267 1.5037 1.4217 1.4227 1.495 1.4199 1.4203 1.4116 1.0948 1.4108 1.0939 1.4093 1.0939 1.4116 1.0955 1.414 1.0955 1.4148 1.0953 1.4156 1.0954 1.4141 1.0954 1.0957 1.0956 -DE/DX = 0.0002|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 1 5 5 6 5 5 7 2 2 3 3 3 10 4 4 11 3 3 12 4 4 13 6 6 14 7 7 15 8 8 14 9 9 15 10 10 12 11 11 13 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 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 5 6 8 8 7 9 9 3 4 4 10 16 16 11 17 17 12 18 18 13 19 19 14 20 20 15 21 21 14 22 22 15 23 23 12 24 24 13 25 25 115.5952 120.1853 120.5365 119.2708 121.1232 119.5639 119.31 112.114 129.0399 118.8455 120.203 119.841 119.9537 120.1769 119.7254 120.0954 120.2429 118.9045 120.8522 120.3423 119.5989 120.0549 120.2746 119.6647 120.0606 120.2883 119.6445 120.0665 120.2806 119.7218 119.9967 120.0897 119.7635 120.1463 119.728 120.1179 120.1535 119.776 120.1024 120.1213 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 1 6 6 8 8 5 5 8 8 5 5 6 6 7 7 9 9 5 5 9 9 5 5 7 7 3 3 16 16 4 4 17 17 3 3 18 18 4 4 19 19 6 6 20 20 7 7 21 21 8 8 22 22 9 9 23 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 5 5 5 5 5 5 6 6 6 6 8 8 8 8 5 5 5 5 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 3 4 2 4 2 4 10 16 10 16 12 18 12 18 2 3 2 3 11 17 11 17 13 19 13 19 14 20 14 20 15 21 15 21 14 22 14 22 15 23 15 23 12 24 12 24 13 25 13 25 10 24 10 24 11 25 11 174.867 -5.4363 150.2932 -29.4379 -28.7131 151.5558 -178.8926 0.5603 0.1262 179.5791 178.8906 -1.3404 -0.1247 179.6443 -50.7358 128.9434 129.8857 -50.4351 -179.454 -0.0104 -0.074 179.3696 -179.4446 -0.1602 1.1655 -179.5501 -0.0401 179.8267 -179.4924 0.3745 -0.8971 179.4011 179.6613 -0.0404 0.0369 179.6741 -179.7275 -0.0903 -1.2883 178.9428 179.4306 -0.3384 -0.0488 -179.762 -179.9151 0.3717 0.78 -179.3781 -179.5195 0.3224 0.0504 179.7635 -179.5858 0.1273 0.312 -179.53 -179.9199 -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 = -0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 205.59879999999993 AuxInfo=1/0/N:14,15,10,12,11,13,6,8,7,9,3,4,5,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2/rA:25ClN2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:s1;;;s2s3s4;s3;s4;s3;s4;s6;s7;s8;s9;s10s12;s11s13;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.708491 0.000000 3.978489 2.389966 0.000000 2.972009 2.474950 2.551555 0.000000 2.592680 1.301300 1.489072 1.492247 0.000000 5.099334 3.665895 1.405960 2.887873 2.507596 0.000000 3.572296 3.341960 3.397314 1.401490 2.503242 3.512684 0.000000 4.518485 2.810531 1.406489 3.848812 2.515551 2.428134 4.670495 0.000000 3.576986 3.344030 3.394698 1.401489 2.503191 3.511922 2.433656 4.665505 0.000000 6.367907 4.818153 2.428525 4.283565 3.790468 1.396377 4.824354 2.797252 4.822105 0.000000 4.542027 4.610603 4.644735 2.418615 3.784529 4.506446 1.397619 5.981106 2.802342 5.752244 0.000000 5.915154 4.206966 2.429734 4.980805 3.796470 2.798379 5.720643 1.396815 5.715153 2.420497 6.965085 0.000000 4.545683 4.612093 4.642846 2.418619 3.784500 4.505881 2.802341 5.977239 1.397626 5.750395 2.424241 6.960614 0.000000 6.714408 5.037474 2.806824 5.158113 4.295884 2.423724 5.787057 2.422875 5.782701 1.398824 6.871056 1.398041 6.867428 0.000000 4.958037 5.129109 5.155257 2.791364 4.283555 4.928001 2.423628 6.536464 2.423629 6.162614 1.398934 7.507826 1.398929 7.351136 0.000000 5.184345 4.014591 2.173018 2.495307 2.725800 1.091286 2.949107 3.422043 2.951989 2.153703 3.690084 3.889608 3.692409 3.408186 4.010119 0.000000 3.726026 3.383068 3.446405 2.164528 2.711978 3.672856 1.089817 4.541348 3.420281 4.870574 2.163056 5.553411 3.892144 5.693902 3.412999 3.321561 0.000000 4.103115 2.487760 2.171226 4.209876 2.732088 3.421759 5.053729 1.094184 5.048158 3.891430 6.413502 2.160864 6.409139 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AuxInfo=1/0/N:14,15,10,12,11,13,6,8,7,9,3,4,5,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2/rA:25ClN2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:s1;;;s2s3s4;s3;s4;s3;s4;s6;s7;s8;s9;s10s12;s11s13;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.903827 0.000000 4.126236 2.350150 0.000000 3.143279 2.548302 2.581678 0.000000 2.750850 1.326731 1.503658 1.494998 0.000000 5.261318 3.609964 1.421652 3.010649 2.536084 0.000000 3.195361 3.216430 3.735354 1.419885 2.538795 4.010702 0.000000 4.648322 2.793059 1.422662 3.837619 2.541407 2.454148 5.018860 0.000000 4.251094 3.662036 3.117959 1.420335 2.519467 3.262289 2.451108 4.278474 0.000000 6.532203 4.761324 2.456159 4.402855 3.832468 1.411577 5.409446 2.827440 4.475945 0.000000 4.316578 4.579731 4.915200 2.453662 3.829823 4.957746 1.410836 6.246889 2.824438 6.296528 0.000000 6.048883 4.176075 2.455563 5.001641 3.834340 2.827675 6.190235 1.409308 5.259333 2.447177 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4.347266 4.230897 0.000000 7.423518 5.719780 3.446457 5.047120 4.707721 2.173308 5.925881 3.922915 4.999267 1.095477 6.645356 3.441233 5.853772 2.179793 6.622310 2.500392 6.303130 5.016742 4.667761 0.000000 4.813634 5.310005 5.832117 3.443681 4.708759 5.849482 2.172280 7.163414 3.919700 7.173744 1.095301 8.275573 3.440726 8.285487 2.180355 5.025670 2.501142 7.438715 5.015117 7.469083 0.000000 6.658254 4.841951 3.446340 5.956495 4.711457 3.923094 7.157061 2.171848 6.206523 3.440505 8.349682 1.095433 7.558141 2.180461 8.530640 5.017865 7.296004 2.513432 5.538877 4.347695 9.276338 0.000000 6.075527 5.794143 5.160376 3.446922 4.692361 4.981018 3.923993 6.260671 2.174248 5.953133 3.441422 7.054627 1.095352 6.925023 2.180697 4.416654 5.017927 6.690354 2.503951 6.186654 4.348454 7.980184 0.000000 7.946428 6.060124 3.935320 6.301764 5.438843 3.442849 7.412987 3.442224 6.336882 2.180566 8.390535 2.182340 7.471379 1.095669 8.424320 4.345484 7.674814 4.352979 5.714605 2.512583 9.291114 2.513631 7.776257 0.000000 6.124810 6.354587 6.285700 3.933822 5.428712 6.100177 3.442689 7.594965 3.441280 7.271643 2.181026 8.559519 2.180673 8.423174 1.095646 5.253210 4.345923 7.975066 4.346567 7.435781 2.513040 9.565231 2.514078 9.347468 0.000000 0.7578994 0.3867628 0.2774661 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 174 174 174 174 174 MxSgAt= 25 MxSgA2= 25. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 33240 LenC2= 5987 LenP2D= 20163. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 9.76D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 174 174 174 174 174 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1015.05586732854 -1015.09521273188 -0.039345403341 -1015.23394495861 -0.138732226730 -1014.79101336340 0.442931595217 -1015.24261641576 -0.451603052369 -1015.29633333752 -0.053716921755 -1015.29743007170 -0.001096734184 -1015.29762616713 -0.000196095426 -1015.29765486858 -0.000028701447 -1015.29765778127 -0.000002912691 -1015.29780754291 -0.000149761639 -1015.29780764540 -0.000000102490 -1015.29780760678 0.000000038622 -1015.29780794148 -0.000000334708 -1015.29780795851 -0.000000017023 -1015.29780795971 -0.000000001201 -1015.29780795974 -0.000000000028 -1015.29780795976 -0.000000000022 -1015.29780795978 -0.000000000022 -1015.29780796 19 1.011872301498e+03 -4.341088128937e+03 1.335050298110e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889714. IVT= 115788 IEndB= 115788 NGot= 402653184 MDV= 275631051 LenX= 275631051 LenY= 275598926 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.84119830e-02 -1.25076842e+00 -4.15274390e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 17 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.056571525 0.032031400 0.000160845 -0.061821026 -0.006503626 -0.000070734 0.009522413 0.010014613 0.000057063 -0.007970410 0.006417687 0.000007691 0.002827372 -0.021671171 -0.000084885 0.008247959 -0.006975119 -0.000056055 -0.002095167 0.001537551 -0.006463825 -0.006144890 0.012615525 0.000105626 -0.002147746 0.001436448 0.006465471 -0.001058337 -0.009647970 -0.000077676 0.004453860 -0.002805292 -0.009463513 -0.005567371 0.008467102 0.000072315 0.004415404 -0.002913714 0.009450506 -0.009295815 -0.008150870 -0.000051579 0.009439515 -0.006063747 -0.000019322 0.002014566 -0.000237515 -0.000000375 -0.001903881 0.001136512 -0.003075099 0.002704946 -0.000364619 -0.000008472 -0.001917331 0.001099731 0.003082659 -0.000093228 -0.004372315 -0.000034929 0.001858747 -0.001193140 -0.003695824 -0.003627102 0.002188696 0.000027238 0.001845579 -0.001236196 0.003689416 -0.003955459 -0.002340756 -0.000009153 0.003695874 -0.002469215 -0.000007387 0.061821026 0.011627563 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1015.31257315658 -1015.31305090965 -0.000477753074 -1015.31302568659 0.000025223063 -1015.31305457265 -0.000028886064 -1015.31306967667 -0.000015104015 -1015.31306790404 0.000001772629 -1015.31307028068 -0.000002376644 -1015.31307019836 0.000000082319 -1015.31307034980 -0.000000151439 -1015.31307035834 -0.000000008539 -1015.31307035863 -0.000000000293 -1015.31307035869 -0.000000000054 -1015.31307035869 -0.000000000004 -1015.31307036 13 1.011069156986e+03 -4.306116954274e+03 1.318083040226e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889714. IVT= 115788 IEndB= 115788 NGot= 402653184 MDV= 275631051 LenX= 275631051 LenY= 275598926 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= 15931 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 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 -100.694103 -14.056433 -9.972835 -9.937351 -9.936707 -9.923256 -9.922122 -9.922043 -9.922005 -9.921741 -9.920630 -9.920183 -9.919781 -9.918808 -9.918089 -9.171529 -6.998881 -6.983603 -6.982640 -0.866837 -0.791467 -0.788690 -0.730598 -0.698128 -0.690217 -0.686479 -0.682547 -0.592747 -0.564212 -0.558221 -0.552812 -0.508689 -0.485252 -0.455360 -0.436822 -0.421571 -0.416866 -0.406817 -0.398104 -0.388310 -0.387008 -0.383964 -0.351546 -0.340097 -0.331506 -0.322396 -0.321411 -0.312900 -0.311028 -0.283030 -0.260706 -0.245443 -0.241419 -0.237585 -0.226095 -0.220005 -0.099024 -0.086952 -0.055655 -0.055021 -0.043733 -0.007590 0.078554 0.088527 0.093212 0.096164 0.119720 0.123122 0.129102 0.130832 0.136782 0.141793 0.147242 0.154238 0.181273 0.187773 0.202786 0.206975 0.209872 0.230847 0.236525 0.248743 0.256727 0.268644 0.272887 0.276864 0.290437 0.293565 0.305934 0.320858 0.330449 0.335372 0.345631 0.349711 0.353260 0.355007 0.358885 0.367713 0.374371 0.377848 0.387231 0.392237 0.393762 0.403730 0.406641 0.415751 0.421699 0.433074 0.443928 0.444232 0.465383 0.478113 0.486299 0.496490 0.512224 0.521315 0.552359 0.565313 0.575729 0.590719 0.600144 0.610645 0.615208 0.630806 0.640419 0.659044 0.660098 0.681218 0.697501 0.711686 0.715817 0.736825 0.754530 0.778300 0.829619 0.885436 0.899058 0.907696 0.916671 0.927688 0.936010 0.959813 0.972001 0.996657 1.027492 1.044709 1.087914 1.106743 1.123186 1.129899 1.161270 1.175879 1.236065 1.253907 1.301834 1.334071 1.372942 1.477031 1.487068 5.883361 5.916695 5.933813 8.635909 22.254884 22.395146 22.513374 22.539158 22.546340 22.559819 22.606160 22.638040 22.659527 22.666163 22.679231 22.760398 22.761193 31.460874 217.500759 137.017256 22.047807 15.952937 15.954407 15.954100 15.954450 15.956064 15.954376 15.954590 15.956029 15.955893 15.955797 15.955828 15.955537 15.954665 21.399888 20.479748 20.499100 20.500088 1.957568 1.592224 1.509402 2.373308 1.823082 1.651207 1.642189 2.026512 1.657117 1.495462 1.511376 1.508121 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-0.11846 0.27888 -0.05612 0.60313 -0.08916 -0.36143 -1.01150 -0.51949 1.38076 0.14612 -2.29414 1.47640 0.55776 -1.53008 0.10047 -1.18534 -0.41471 -0.03650 -0.54767 0.55009 -0.28735 0.42050 -0.05741 -0.40721 0.44857 0.20516 -0.41006 -0.81384 -0.06540 -0.47953 0.14123 -0.48478 -0.23909 -0.56576 0.08117 0.14273 1.32967 -0.21083 -2.01228 -0.93903 -0.96254 -0.41048 3.23947 -0.27047 -1.09310 0.16247 0.12139 1.19897 -1.80821 0.02101 -0.00486 -0.01182 0.00636 -0.07491 0.08463 0.07004 -0.01651 0.00542 0.09065 -0.03696 0.04391 0.03789 -0.02161 -0.03808 0.01074 -0.03108 -0.00673 0.00090 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 0.74388 1.22396 0.97481 1.01159 1.10027 0.91759 1.78752 1.79574 1.80237 0.22908 0.22841 0.22817 0.72214 0.82749 0.90966 0.66547 0.85995 0.99460 1.16051 0.82949 0.93741 0.96079 0.81517 0.95258 0.90310 0.24759 0.15939 0.29557 1.17438 0.81389 0.75367 0.45935 0.88287 0.91358 0.79773 -0.10269 -0.20546 0.19529 1.17434 0.81391 0.75204 0.42866 0.87358 0.82617 0.90625 -0.06125 0.13733 -0.17717 1.17447 0.81371 0.77684 0.39156 0.92701 0.86374 0.75498 0.08334 -0.01280 0.21929 1.17440 0.81398 0.75410 0.56656 0.93171 0.91221 0.76287 0.13009 0.08486 0.23512 1.17441 0.81400 0.75575 0.54977 0.87661 0.80852 0.91830 0.06417 0.18977 0.20824 1.17440 0.81400 0.75528 0.56152 0.89818 0.95229 0.75405 0.04198 0.20060 0.20750 1.17440 0.81398 0.75408 0.55800 0.90834 0.79566 0.90205 0.13276 0.18291 0.14722 1.17441 0.81414 0.75591 0.52111 0.90102 0.93894 0.76622 -0.02529 0.15534 0.22475 1.17441 0.81415 0.75548 0.52753 0.89457 0.80393 0.90760 0.12238 0.15590 0.07103 1.17441 0.81414 0.75551 0.52903 0.92228 0.91711 0.76623 0.11064 -0.00497 0.23775 1.17441 0.81415 0.75555 0.52190 0.88279 0.80854 0.91485 0.01388 0.20344 0.13452 1.17444 0.81415 0.75778 0.53670 0.92390 0.91643 0.75526 0.12425 0.01061 0.22081 1.17444 0.81415 0.75732 0.53913 0.90194 0.80416 0.89074 0.14542 0.20077 0.00441 0.51403 0.22712 0.51403 0.21944 0.51150 0.21684 0.51425 0.22771 0.51532 0.25278 0.51530 0.25108 0.51521 0.25163 0.51531 0.25183 0.51531 0.25102 0.51530 0.25090 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 Cl N C C C C C C C C C C C C C H H H H H H H H H H -0.022702 -0.261592 0.317394 0.326129 0.007851 -0.365910 -0.359541 -0.359798 -0.369394 -0.226558 -0.226980 -0.222123 -0.224039 -0.234319 -0.232481 0.258843 0.266532 0.271654 0.258040 0.231896 0.233620 0.233154 0.232862 0.233665 0.233796 0.00000 -7.37285770e-02 -1.56180688e+00 5.22008591e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1874 -3.9697 1.3268 4.1898 -78.2376 -98.5052 -92.8069 -3.5007 -4.2165 2.3363 11.6123 -8.6553 -2.9570 -3.5007 -4.2165 2.3363 -37.3676 -89.7906 47.5012 -21.2306 -43.5391 21.5265 11.5095 -24.2003 29.6121 -8.7076 -2936.9932 -1521.8597 -455.0822 -144.2035 26.3996 -54.7143 228.4623 129.1296 187.8923 -731.5371 -629.2437 -338.2457 54.3370 50.2204 -42.2903 0 -1015.3130704 5.985E-9 6.28E-5 8.6334607,-6.4350318,-2.198429,-2.602715,-3.1348441,1.7369685 C01 [X(C13H10Cl1N1)] -0.0737286 -1.5618069 0.5220086 @ 0.000122576 0.000132625 0.000007021 -0.000246424 -0.000139229 0.000086389 -0.000161725 0.000108008 0.000116583 -0.000058474 0.000086122 -0.000124351 0.000218198 -0.000039182 -0.000111964 0.000022781 -0.000042963 -0.000028100 0.000008116 -0.000054872 0.000011783 0.000109358 -0.000024157 -0.000041603 0.000021981 -0.000016354 0.000086379 0.000023602 -0.000014763 -0.000010117 0.000013989 -0.000025137 0.000018611 -0.000013494 0.000000279 0.000002614 -0.000031662 0.000013974 0.000003447 -0.000011233 0.000015222 0.000002581 0.000022545 0.000001268 -0.000012841 0.000000417 0.000002590 0.000005730 0.000010282 -0.000028605 0.000013486 -0.000016630 0.000022387 -0.000003998 -0.000007772 -0.000007774 -0.000012116 -0.000005543 0.000009901 -0.000011144 -0.000004219 0.000000321 -0.000003742 -0.000001001 0.000001441 0.000000089 -0.000004221 -0.000007682 0.000003286 -0.000002292 0.000011261 -0.000001791 -0.000009154 -0.000004682 0.000003766 205.59879999999993 AuxInfo=1/0/N:14,15,10,12,11,13,6,8,7,9,3,4,5,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2/rA:25ClN2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:s1;;;s2s3s4;s3;s4;s3;s4;s6;s7;s8;s9;s10s12;s11s13;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000291001 EM64L-G09RevD.01 11-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C13H10ClN)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 205.59879999999993 0 1 AuxInfo=1/0/N:14,15,10,12,11,13,6,8,7,9,3,4,5,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2/rA:25ClN2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:s1;;;s2s3s4;s3;s4;s3;s4;s6;s7;s8;s9;s10s12;s11s13;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5095.inp" -scrdir="/scratch/" chk=000291001-Freq.chk nprocshared=4 mem=3GB #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 000291001 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 35 14 12 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 12.0000000 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 0 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 (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| 0.000258 0.000066 0.018220 0.004853 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.264236e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 961.6516772042 178 412 178 56 56 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 205.59879999999993 AuxInfo=1/0/N:14,15,10,12,11,13,6,8,7,9,3,4,5,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2/rA:25ClN2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:s1;;;s2s3s4;s3;s4;s3;s4;s6;s7;s8;s9;s10s12;s11s13;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.903827 0.000000 4.126236 2.350150 0.000000 3.143280 2.548303 2.581677 0.000000 2.750850 1.326732 1.503657 1.494998 0.000000 5.261318 3.609964 1.421652 3.010648 2.536084 0.000000 3.195362 3.216431 3.735354 1.419886 2.538796 4.010702 0.000000 4.648321 2.793058 1.422662 3.837618 2.541407 2.454148 5.018860 0.000000 4.251094 3.662036 3.117958 1.420335 2.519467 3.262289 2.451108 4.278473 0.000000 6.532203 4.761324 2.456159 4.402855 3.832468 1.411577 5.409446 2.827440 4.475945 0.000000 4.316578 4.579731 4.915199 2.453662 3.829823 4.957746 1.410836 6.246889 2.824438 6.296528 0.000000 6.048883 4.176075 2.455563 5.001640 3.834339 2.827675 6.190235 1.409308 5.259332 2.447177 7.350243 0.000000 5.137521 4.900420 4.472047 2.456708 3.819132 4.389442 2.828665 5.674894 1.411552 5.531863 2.447138 6.594262 0.000000 6.869538 4.992310 2.839656 5.234815 4.343176 2.450442 6.358127 2.449890 5.346167 1.414048 7.376870 1.415594 6.538363 0.000000 5.169106 5.276126 5.219821 2.838180 4.333075 5.123585 2.450589 6.527167 2.448232 6.357827 1.414763 7.530347 1.414147 7.462885 0.000000 5.342296 3.952777 2.183706 2.683802 2.744894 1.094787 3.432741 3.447481 2.896160 2.175850 4.182610 3.922439 3.772959 3.441288 4.335309 0.000000 2.871767 3.058214 3.988101 2.180164 2.754855 4.375319 1.093934 5.173698 3.442710 5.747242 2.175998 6.372702 3.922599 6.619248 3.441679 3.888827 0.000000 4.199160 2.504173 2.173729 4.134676 2.736413 3.440090 5.268134 1.093923 4.668653 3.921280 6.548506 2.182666 6.078169 3.446269 6.894763 4.344552 5.337782 0.000000 4.708122 3.843042 2.896944 2.180454 2.721356 3.080968 3.443208 3.813230 1.095453 4.082731 3.919875 4.657432 2.177464 4.775223 3.441055 3.018313 4.347266 4.230897 0.000000 7.423518 5.719781 3.446457 5.047120 4.707720 2.173309 5.925881 3.922915 4.999267 1.095477 6.645356 3.441233 5.853772 2.179792 6.622311 2.500392 6.303130 5.016742 4.667761 0.000000 4.813633 5.310005 5.832117 3.443681 4.708760 5.849482 2.172280 7.163414 3.919700 7.173744 1.095301 8.275573 3.440725 8.285487 2.180355 5.025670 2.501142 7.438714 5.015116 7.469083 0.000000 6.658254 4.841951 3.446340 5.956494 4.711456 3.923093 7.157061 2.171848 6.206523 3.440505 8.349682 1.095433 7.558141 2.180461 8.530640 5.017865 7.296003 2.513432 5.538877 4.347694 9.276338 0.000000 6.075527 5.794143 5.160376 3.446922 4.692361 4.981018 3.923994 6.260671 2.174248 5.953133 3.441421 7.054627 1.095352 6.925023 2.180698 4.416653 5.017927 6.690354 2.503950 6.186654 4.348454 7.980183 0.000000 7.946429 6.060124 3.935320 6.301764 5.438842 3.442849 7.412987 3.442225 6.336882 2.180566 8.390535 2.182341 7.471380 1.095669 8.424320 4.345484 7.674814 4.352980 5.714605 2.512582 9.291114 2.513631 7.776257 0.000000 6.124810 6.354587 6.285700 3.933823 5.428713 6.100177 3.442689 7.594965 3.441280 7.271643 2.181026 8.559520 2.180673 8.423174 1.095646 5.253210 4.345923 7.975066 4.346567 7.435782 2.513040 9.565231 2.514078 9.347468 0.000000 C13H10ClN 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 0 205.59879999999993 AuxInfo=1/0/N:14,15,10,12,11,13,6,8,7,9,3,4,5,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2/rA:25ClN2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:s1;;;s2s3s4;s3;s4;s3;s4;s6;s7;s8;s9;s10s12;s11s13;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.7578994 0.3867628 0.2774661 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= 6555 NPrTT= 33240 LenC2= 5987 LenP2D= 20163. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 9.76D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 174 174 174 174 174 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1015.10525420166 -1014.75402249744 0.351231704219 -1015.09673447129 -0.342711973854 -1015.24992143157 -0.153186960282 -1015.29908262227 -0.049161190699 -1015.31222769798 -0.013145075710 -1015.31286179892 -0.000634100935 -1015.31311448475 -0.000252685835 -1015.31314858404 -0.000034099291 -1015.31315148065 -0.000002896610 -1015.31299494391 0.000156536741 -1015.31299552862 -0.000000584711 -1015.31299501178 0.000000516846 -1015.31299595132 -0.000000939544 -1015.31299603646 -0.000000085141 -1015.31299604081 -0.000000004343 -1015.31299604136 -0.000000000551 -1015.31299604144 -0.000000000082 -1015.31299604144 -0.000000000001 -1015.31299604 19 1.011069342304e+03 -4.306117006924e+03 1.318082991374e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=129890006. IVT= 116080 IEndB= 116080 NGot= 402653184 MDV= 275630759 LenX= 275630759 LenY= 275598634 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652752 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=129781468. 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 8.76D-15 1.28D-09 XBig12= 4.79D+02 1.04D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 8.76D-15 1.28D-09 XBig12= 1.12D+02 1.96D+00. 75 vectors produced by pass 2 Test12= 8.76D-15 1.28D-09 XBig12= 1.03D+00 1.93D-01. 75 vectors produced by pass 3 Test12= 8.76D-15 1.28D-09 XBig12= 8.48D-04 3.17D-03. 61 vectors produced by pass 4 Test12= 8.76D-15 1.28D-09 XBig12= 9.39D-08 3.11D-05. 9 vectors produced by pass 5 Test12= 8.76D-15 1.28D-09 XBig12= 9.03D-12 4.39D-07. 2 vectors produced by pass 6 Test12= 8.76D-15 1.28D-09 XBig12= 1.31D-15 2.74D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 372 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 158.95 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 218.098 6.213 166.109 -12.189 1.843 92.636 403.711 26.818 364.086 -37.346 2.319 176.283 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1190.500S 2018-04-11T19:14:31.000+02:00 -100.69413 -14.05643 -9.97283 -9.93735 -9.93669 -9.92324 -9.92211 -9.92205 -9.92199 -9.92174 -9.92061 -9.92019 -9.91977 -9.91881 -9.91809 -9.17155 -6.99890 -6.98362 -6.98266 -0.86684 -0.79146 -0.78869 -0.73060 -0.69813 -0.69022 -0.68648 -0.68255 -0.59275 -0.56421 -0.55822 -0.55281 -0.50868 -0.48524 -0.45536 -0.43682 -0.42157 -0.41687 -0.40682 -0.39811 -0.38831 -0.38701 -0.38396 -0.35154 -0.34009 -0.33150 -0.32239 -0.32141 -0.31290 -0.31103 -0.28303 -0.26071 -0.24544 -0.24142 -0.23759 -0.22610 -0.22001 -0.09902 -0.08695 -0.05566 -0.05502 -0.04373 -0.00759 0.07855 0.08856 0.09321 0.09617 0.11972 0.12312 0.12910 0.13083 0.13678 0.14179 0.14724 0.15424 0.18128 0.18777 0.20279 0.20699 0.20987 0.23085 0.23654 0.24876 0.25673 0.26870 0.27290 0.27688 0.29050 0.29357 0.30593 0.32085 0.33045 0.33538 0.34564 0.34971 0.35327 0.35507 0.35888 0.36772 0.37441 0.37788 0.38725 0.39225 0.39377 0.40375 0.40666 0.41578 0.42170 0.43307 0.44393 0.44428 0.46541 0.47815 0.48632 0.49651 0.51222 0.52131 0.55234 0.56532 0.57572 0.59072 0.60016 0.61064 0.61520 0.63079 0.64042 0.65903 0.66007 0.68123 0.69751 0.71167 0.71583 0.73682 0.75451 0.77833 0.82962 0.88546 0.89905 0.90770 0.91668 0.92770 0.93601 0.95982 0.97201 0.99666 1.02748 1.04468 1.08798 1.10677 1.12319 1.12990 1.16127 1.17588 1.23606 1.25391 1.30184 1.33408 1.37295 1.47704 1.48708 5.88329 5.91670 5.93380 8.63590 22.25489 22.39515 22.51338 22.53917 22.54634 22.55983 22.60616 22.63805 22.65954 22.66616 22.67924 22.76040 22.76121 31.46088 217.50074 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 Cl N C C C C C C C C C C C C C H H H H H H H H H H -0.022739 -0.261583 0.317413 0.326202 0.007884 -0.365993 -0.359541 -0.359774 -0.369410 -0.226514 -0.227039 -0.222154 -0.223975 -0.234319 -0.232514 0.258872 0.266527 0.271621 0.258049 0.231880 0.233634 0.233174 0.232821 0.233672 0.233807 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Cl N C C C C C C C C C C C C C -0.022739 -0.261583 0.317413 0.326202 0.007884 -0.107121 -0.093014 -0.088153 -0.111361 0.005365 0.006594 0.011020 0.008846 -0.000647 0.001293 0.00000 -3.09708095e-01 -1.61913833e+00 1.63064465e-02 2.18098234e+02 6.21253432e+00 1.66109130e+02 -1.21893555e+01 1.84293198e+00 9.26363344e+01 -18.0614 -6.8251 -2.2849 -0.0018 -0.0012 0.0012 30.6258 58.5819 71.6754 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 30.1546 58.5736 71.6475 85.5858 128.8659 191.1661 224.2095 255.7420 273.4438 304.0284 399.0866 404.3269 444.7875 456.4881 529.7865 591.3263 611.0018 614.1289 660.4045 677.6324 698.0115 701.2045 722.9023 773.7966 785.1689 853.4899 857.4426 917.7170 935.4812 946.0077 981.0648 984.3337 988.7180 989.2808 1000.7152 1001.9874 1025.0393 1029.8443 1084.0270 1084.2512 1157.3623 1174.6761 1175.1197 1190.7337 1194.5913 1270.5138 1316.4429 1323.7908 1375.6677 1380.4483 1427.1206 1431.6199 1470.0861 1474.7670 1505.9482 1582.4926 1585.7830 1605.8651 1607.0998 3129.5218 3129.7047 3138.6082 3140.1036 3150.2422 3152.6751 3161.0833 3163.5945 3172.2757 3173.6151 4.2679 3.8363 5.2458 6.2741 8.3723 6.3913 5.6344 6.0351 7.3928 5.8179 2.8153 2.8369 4.2801 4.2937 6.5654 6.0378 6.3226 6.4040 4.4745 8.2052 1.7583 1.7280 4.9348 1.9451 2.1440 1.2463 1.2436 2.4791 1.4117 2.1769 1.3975 1.3999 6.1988 5.8171 1.3251 1.3269 2.4131 2.0304 1.6221 1.5952 3.3076 1.0546 1.0544 1.1220 1.1199 4.2234 1.3493 1.3574 7.3900 7.9740 2.4064 2.2239 2.5264 2.1967 5.5359 5.8872 6.1791 6.0055 6.0263 1.0851 1.0851 1.0884 1.0887 1.0933 1.0934 1.0967 1.0969 1.1008 1.0997 0.0023 0.0078 0.0159 0.0271 0.0819 0.1376 0.1669 0.2326 0.3257 0.3168 0.2642 0.2732 0.4989 0.5272 1.0857 1.2439 1.3907 1.4230 1.1498 2.2199 0.5048 0.5006 1.5194 0.6862 0.7787 0.5349 0.5387 1.2302 0.7279 1.1478 0.7925 0.7991 3.5703 3.3542 0.7818 0.7849 1.4939 1.2688 1.1231 1.1049 2.6104 0.8574 0.8579 0.9373 0.9416 4.0167 1.3777 1.4015 8.2398 8.9529 2.8876 2.6855 3.2169 2.8149 7.3971 8.6865 9.1552 9.1247 9.1704 6.2616 6.2623 6.3172 6.3248 6.3924 6.4030 6.4570 6.4680 6.5267 6.5261 0.5191 0.1862 0.7088 0.4388 0.7169 3.5856 0.2584 3.7778 5.1375 1.0903 0.6686 0.3826 3.0208 2.2327 18.2159 49.2994 4.6674 0.1699 19.0810 19.9464 57.9817 50.6565 17.0844 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