Gaussian 09 GINC-KIMIK2034 CBGUSER 000272556 EM64L-G09RevD.01 14-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 219.6054999999999 0 1 AuxInfo=1/0/N:16,14,15,12,13,6,7,8,9,5,4,10,11,1,2,3/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,15.2,16.2/rA:27ClN2N2C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s2;;s2s4;s4;s4;s6;s7;s1s8s9;s3;s11;s11;s12;s13;s14s15;s5;s5;s6;s7;s8;s9;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29083.inp" -scrdir="/scratch/" chk=000272556.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 000272556 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 35 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 2 2 3 4 4 4 5 5 6 6 7 7 8 8 9 9 11 11 12 12 13 13 14 14 15 15 16 10 3 5 11 5 6 7 17 18 8 19 9 20 10 21 10 22 12 13 14 23 15 24 16 25 16 26 27 1.7269 1.2486 1.4917 1.4468 1.5086 1.4041 1.403 1.1176 1.1151 1.3966 1.0909 1.3975 1.0901 1.397 1.0897 1.3964 1.0897 1.4076 1.4058 1.3957 1.0904 1.3965 1.0909 1.3997 1.0894 1.3988 1.0894 1.089 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 2 5 5 6 2 2 2 4 4 17 4 4 8 4 4 9 6 6 10 7 7 10 1 1 8 3 3 12 11 11 14 11 11 15 12 12 16 13 13 16 14 14 15 2 3 4 4 4 5 5 5 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 16 16 16 5 11 6 7 7 4 17 18 17 18 18 8 19 19 9 20 20 10 21 21 10 22 22 8 9 9 12 13 13 14 23 23 15 24 24 16 25 25 16 26 26 15 27 27 115.1128 118.2383 119.9862 119.9531 120.0606 108.1765 106.238 114.3274 110.524 111.273 106.1669 120.2476 119.7957 119.953 120.203 120.2456 119.5508 118.672 120.6945 120.6334 118.7128 120.6423 120.6447 118.9475 118.9526 122.0997 115.1587 124.1547 120.6081 119.275 119.9931 120.732 119.3656 120.0737 120.5607 120.3229 119.7539 119.923 120.259 119.7459 119.995 120.1678 119.8883 119.9439 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 3 3 3 2 2 6 6 6 7 7 7 5 5 7 7 5 5 6 6 4 4 19 19 4 4 20 20 6 6 21 21 7 7 22 22 3 3 13 13 3 3 12 12 11 11 23 23 11 11 24 24 12 12 25 25 13 13 26 26 2 2 2 2 3 3 4 4 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 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 3 5 5 5 11 11 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 11 4 17 18 12 13 2 17 18 2 17 18 8 19 8 19 9 20 9 20 10 21 10 21 10 22 10 22 1 9 1 9 1 8 1 8 14 23 14 23 15 24 15 24 16 25 16 25 16 26 16 26 15 27 15 27 14 27 14 27 179.6155 -118.2298 123.0868 6.3473 154.7518 -28.4632 -68.4791 47.4447 165.1421 111.6131 -132.4632 -14.7657 -179.2748 1.4262 0.633 -178.6661 179.1522 -1.1512 -0.7556 178.941 -0.0982 -179.9796 179.1998 -0.6816 0.3393 -179.8562 -179.3594 0.4452 179.77 -0.3248 -0.3486 179.5567 -179.8903 0.2044 0.3052 -179.6001 177.2681 -2.6875 0.3592 -179.5963 -176.6262 3.305 -0.0076 179.9237 -0.4246 179.764 179.5307 -0.2807 -0.2812 179.8153 179.7879 -0.1155 0.1406 -179.7687 179.9517 0.0424 0.2174 -179.8735 -179.8795 0.0297 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 142 162 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7503 NPrTT= 38043 LenC2= 6465 LenP2D= 21212. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 7.91D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 142 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00064 0.00330 0.00479 0.01625 0.01944 0.02039 0.02063 0.02073 0.02081 0.02098 0.02105 0.02110 0.02111 0.02116 0.02120 0.02129 0.02130 0.02134 0.02148 0.02235 0.02288 0.06198 0.06894 0.08885 0.11377 0.13996 0.15663 0.15811 0.15915 0.15998 0.16001 0.16006 0.16018 0.16052 0.16101 0.20117 0.21891 0.22018 0.22054 0.22926 0.23354 0.23805 0.23859 0.25028 0.25672 0.28020 0.29834 0.31645 0.32109 0.32385 0.33355 0.34722 0.34774 0.34794 0.34831 0.34868 0.34882 0.34893 0.34924 0.35099 0.37839 0.40893 0.41712 0.41801 0.42141 0.44598 0.44832 0.45126 0.45344 0.46032 0.46043 0.46752 0.47451 0.50962 0.56219 RFO step: Lambda=-3.55407463D-09. 1 2 0.00055806 0.00000013 0.00000007 0.00000000 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 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 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 3.45041 2.45424 2.83565 2.73321 2.88001 2.67552 2.68062 2.08857 2.09505 2.67197 2.07148 2.66720 2.07143 2.65924 2.06684 2.66273 2.06705 2.67794 2.68735 2.66779 2.06958 2.66011 2.06835 2.67260 2.06965 2.68120 2.07076 2.07066 1.94785 2.00341 2.11873 2.08936 2.07507 1.91807 1.85867 1.91777 1.91633 1.93704 1.91436 2.11212 2.09201 2.07906 2.11115 2.08728 2.08475 2.06941 2.11055 2.10322 2.07058 2.11104 2.10156 2.07788 2.07731 2.12800 2.00644 2.17700 2.09973 2.09406 2.06590 2.12322 2.08346 2.07465 2.12507 2.09182 2.09436 2.09701 2.10188 2.09199 2.08931 2.09541 2.09490 2.09288 3.12395 -1.95233 2.25618 0.18400 3.09657 -0.05026 -1.92676 0.11215 2.23155 1.20884 -3.03545 -0.91604 -3.13804 0.00391 0.00951 -3.13173 3.13846 -0.00303 -0.00898 3.13271 -0.00449 3.13782 3.13676 -0.00412 0.00344 -3.13888 -3.13825 0.00262 3.14080 -0.00126 -0.00151 3.13962 -3.14029 0.00177 0.00203 -3.13910 3.14031 -0.00318 0.00371 -3.13978 -3.13806 0.00120 -0.00198 3.13729 -0.00286 3.14005 3.14069 0.00041 -0.00058 3.13921 -3.13977 0.00001 0.00032 -3.13941 3.14059 0.00087 0.00141 3.14114 -3.13838 0.00135 -0.00001 0.00003 -0.00002 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00007 -0.00011 -0.00014 -0.00009 0.00038 0.00046 -0.00037 -0.00034 -0.00039 -0.00033 -0.00029 -0.00034 0.00005 0.00006 0.00000 0.00001 -0.00004 -0.00005 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00008 -0.00006 -0.00004 -0.00005 0.00004 0.00004 0.00005 0.00004 0.00004 0.00003 0.00001 0.00002 0.00002 0.00003 0.00000 -0.00003 0.00002 -0.00002 -0.00004 0.00000 -0.00004 -0.00001 -0.00003 0.00004 -0.00007 -0.00001 0.00003 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 -0.00002 0.00003 -0.00003 0.00000 0.00001 0.00003 0.00004 -0.00001 -0.00004 -0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00003 0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00002 0.00000 -0.00003 0.00003 -0.00006 0.00000 0.00000 -0.00002 0.00018 0.00005 -0.00039 -0.00036 -0.00042 -0.00029 -0.00026 -0.00031 0.00010 0.00009 -0.00001 -0.00001 -0.00008 -0.00010 0.00002 0.00000 0.00001 -0.00003 0.00001 -0.00002 -0.00003 0.00002 -0.00002 0.00004 -0.00010 -0.00002 -0.00006 0.00001 0.00011 0.00003 0.00006 -0.00002 -0.00005 -0.00006 0.00008 0.00007 0.00006 0.00008 -0.00008 -0.00006 -0.00001 -0.00004 0.00000 -0.00003 0.00002 0.00003 -0.00001 0.00001 -0.00006 0.00002 -0.00003 0.00005 0.00005 -0.00002 0.00004 -0.00004 -0.00004 0.00005 -0.00008 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 -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 -0.00001 0.00000 0.00000 0.00004 -0.00001 0.00005 -0.00006 0.00001 0.00002 0.00004 0.00004 0.00000 -0.00003 -0.00007 -0.00001 -0.00001 0.00002 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00003 -0.00002 0.00002 0.00000 -0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00003 0.00001 -0.00011 -0.00014 -0.00010 0.00056 0.00051 -0.00077 -0.00070 -0.00081 -0.00061 -0.00055 -0.00065 0.00014 0.00015 -0.00001 -0.00001 -0.00012 -0.00015 0.00003 0.00000 0.00000 -0.00004 0.00000 -0.00004 -0.00004 0.00001 -0.00001 0.00004 -0.00008 -0.00001 -0.00004 0.00003 0.00010 0.00003 0.00005 -0.00002 -0.00005 -0.00005 0.00000 0.00001 0.00002 0.00003 -0.00004 -0.00002 0.00005 0.00000 0.00004 0.00000 0.00003 0.00005 0.00001 0.00003 -0.00006 -0.00001 -0.00001 0.00003 0.00002 -0.00003 0.00000 -0.00005 3.45037 2.45429 2.83558 2.73320 2.88003 2.67550 2.68062 2.08858 2.09506 2.67196 2.07147 2.66720 2.07143 2.65924 2.06684 2.66273 2.06705 2.67794 2.68736 2.66778 2.06958 2.66011 2.06835 2.67261 2.06966 2.68120 2.07076 2.07066 1.94789 2.00339 2.11879 2.08930 2.07508 1.91809 1.85871 1.91781 1.91633 1.93702 1.91429 2.11211 2.09200 2.07908 2.11115 2.08729 2.08475 2.06943 2.11055 2.10320 2.07058 2.11105 2.10156 2.07788 2.07731 2.12799 2.00643 2.17702 2.09972 2.09406 2.06593 2.12320 2.08348 2.07465 2.12505 2.09182 2.09436 2.09700 2.10188 2.09197 2.08933 2.09540 2.09487 2.09291 3.12396 -1.95244 2.25603 0.18390 3.09713 -0.04976 -1.92752 0.11144 2.23075 1.20822 -3.03600 -0.91669 -3.13789 0.00405 0.00950 -3.13174 3.13834 -0.00318 -0.00895 3.13271 -0.00448 3.13778 3.13676 -0.00416 0.00341 -3.13887 -3.13826 0.00265 3.14072 -0.00127 -0.00155 3.13965 -3.14019 0.00180 0.00208 -3.13912 3.14026 -0.00322 0.00371 -3.13977 -3.13805 0.00123 -0.00202 3.13726 -0.00281 3.14005 3.14073 0.00041 -0.00055 3.13926 -3.13976 0.00005 0.00026 -3.13942 3.14058 0.00090 0.00143 3.14111 -3.13838 0.00130 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000004 0.001487 0.000558 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.467864e-09 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 1 2 2 3 4 4 4 5 5 6 6 7 7 8 8 9 9 11 11 12 12 13 13 14 14 15 15 16 10 3 5 11 5 6 7 17 18 8 19 9 20 10 21 10 22 12 13 14 23 15 24 16 25 16 26 27 1.8259 1.2987 1.5006 1.4464 1.524 1.4158 1.4185 1.1052 1.1087 1.4139 1.0962 1.4114 1.0962 1.4072 1.0937 1.4091 1.0938 1.4171 1.4221 1.4117 1.0952 1.4077 1.0945 1.4143 1.0952 1.4188 1.0958 1.0957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 2 5 5 6 2 2 2 4 4 17 4 4 8 4 4 9 6 6 10 7 7 10 1 1 8 3 3 12 11 11 14 11 11 15 12 12 16 13 13 16 14 14 15 2 3 4 4 4 5 5 5 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 16 16 16 5 11 6 7 7 4 17 18 17 18 18 8 19 19 9 20 20 10 21 21 10 22 22 8 9 9 12 13 13 14 23 23 15 24 24 16 25 25 16 26 26 15 27 27 111.6034 114.7867 121.3944 119.7118 118.8929 109.8975 106.4939 109.8803 109.7975 110.9845 109.6848 121.0154 119.8631 119.1214 120.9599 119.5926 119.4476 118.5687 120.9256 120.5057 118.6357 120.9536 120.4107 119.0537 119.0211 121.9252 114.9603 124.7331 120.3059 119.9807 118.3675 121.6517 119.3737 118.8688 121.7574 119.8522 119.998 120.1498 120.4291 119.862 119.7088 120.0581 120.0287 119.9132 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 3 3 3 2 2 6 6 6 7 7 7 5 5 7 7 5 5 6 6 4 4 19 19 4 4 20 20 6 6 21 21 7 7 22 22 3 3 13 13 3 3 12 12 11 11 23 23 11 11 24 24 12 12 25 25 13 13 26 2 2 2 2 3 3 4 4 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 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 3 5 5 5 11 11 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 11 4 17 18 12 13 2 17 18 2 17 18 8 19 8 19 9 20 9 20 10 21 10 21 10 22 10 22 1 9 1 9 1 8 1 8 14 23 14 23 15 24 15 24 16 25 16 25 16 26 16 26 15 27 15 27 14 27 14 178.9892 -111.8603 129.2694 10.5425 177.4206 -2.8798 -110.395 6.4255 127.8586 69.2612 -173.9183 -52.4851 -179.7962 0.224 0.5448 -179.435 179.8207 -0.1737 -0.5144 179.4911 -0.257 179.7839 179.723 -0.2361 0.1973 -179.8444 -179.8082 0.15 179.9543 -0.0721 -0.0864 179.8871 -179.9251 0.1013 0.1164 -179.8572 179.9264 -0.182 0.2124 -179.8961 -179.7979 0.0688 -0.1133 179.7533 -0.1638 179.9114 179.9483 0.0235 -0.0331 179.8634 -179.8958 0.0007 0.0181 -179.8749 179.9428 0.0498 0.081 179.9741 -179.8156 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 219.6054999999999 AuxInfo=1/0/N:16,14,15,12,13,6,7,8,9,5,4,10,11,1,2,3/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,15.2,16.2/rA:27ClN2N2C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s2;;s2s4;s4;s4;s6;s7;s1s8s9;s3;s11;s11;s12;s13;s14s15;s5;s5;s6;s7;s8;s9;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.638709 0.000000 7.441615 1.248634 0.000000 4.501022 2.429963 3.328134 0.000000 6.009499 1.491664 2.316264 1.508557 0.000000 3.989319 3.063022 4.177635 1.404121 2.522819 0.000000 3.990116 3.450759 4.009100 1.403009 2.521447 2.431788 0.000000 2.696094 4.342177 5.369994 2.428478 3.808390 1.396554 2.810450 0.000000 2.695685 4.626351 5.240671 2.427754 3.807776 2.809423 1.397459 2.444342 0.000000 1.726870 4.962505 5.794199 2.774161 4.282667 2.402931 2.403718 1.396990 1.396411 0.000000 8.329727 2.315533 1.446776 4.542442 3.671157 5.160639 5.230268 6.275987 6.335417 6.772038 0.000000 9.584431 3.509532 2.409564 5.716233 4.694413 6.473036 6.277697 7.609292 7.444759 8.020601 1.407594 0.000000 8.193855 2.881706 2.520551 4.912259 4.350548 5.186134 5.680777 6.152710 6.579066 6.768344 1.405797 2.443899 0.000000 10.580922 4.702038 3.701348 6.936054 5.996166 7.568951 7.503497 8.644600 8.589042 9.089818 2.418832 1.395720 2.805904 0.000000 9.348158 4.259376 3.775006 6.295411 5.734407 6.512191 7.014550 7.405019 7.854771 8.014145 2.419091 2.807326 1.396523 2.425616 0.000000 10.476577 5.003304 4.233631 7.183596 6.433206 7.587712 7.823690 8.557618 8.770721 9.088660 2.790806 2.424866 2.423941 1.399736 1.398762 0.000000 6.480026 2.099160 3.033526 2.169569 1.117618 2.761172 3.325046 4.101831 4.502616 4.785685 4.280809 5.256312 4.916048 6.531847 6.265957 6.963807 0.000000 6.495440 2.199754 2.486424 2.177108 1.115091 3.440853 2.635464 4.594928 4.024416 4.799456 3.932478 4.691476 4.876998 6.067405 6.211795 6.715700 1.785077 0.000000 4.854916 2.980912 4.207056 2.164251 2.724198 1.090922 3.418554 2.159129 3.900242 3.395965 5.047620 6.379935 4.961244 7.409408 6.241443 7.352576 2.636774 3.789185 0.000000 4.850409 3.665554 3.915224 2.167365 2.729955 3.421031 1.090088 3.900489 2.154949 3.393041 5.183100 6.033453 5.853281 7.300035 7.151606 7.788583 3.618339 2.389912 4.320198 0.000000 2.846441 5.084997 6.171864 3.420336 4.687258 2.165985 3.900101 1.089705 3.428690 2.165733 6.954141 8.329974 6.657129 9.283912 7.830301 9.066488 4.836767 5.560036 2.497529 4.990117 0.000000 2.846199 5.510433 5.971960 3.419284 4.686145 3.899102 2.166267 3.428878 1.089725 2.165347 7.048906 8.062749 7.343193 9.192366 8.570780 9.420050 5.430561 4.713010 4.989914 2.490526 4.323897 0.000000 9.881302 3.774035 2.594101 5.840151 4.689348 6.769828 6.302134 7.949320 7.554518 8.273284 2.169061 1.090404 3.429532 2.166210 3.897686 3.417134 5.223190 4.442521 6.747451 5.898550 8.753220 8.111160 0.000000 7.343193 2.673631 2.776977 4.359310 4.061927 4.391288 5.207673 5.265685 5.968764 5.974994 2.168728 3.430853 1.090914 3.896800 2.165550 3.415643 4.599950 4.785588 4.128771 5.572086 5.679004 6.799003 4.327793 0.000000 11.560759 5.634182 4.563639 7.855656 6.845204 8.565788 8.362726 9.660717 9.482184 10.060426 3.407823 2.154969 3.895261 1.089370 3.411617 2.160386 7.358036 6.795152 8.422199 8.061534 10.330811 10.034049 2.493587 4.986163 0.000000 9.485080 4.968461 4.668701 6.828682 6.433215 6.849418 7.569603 7.612987 8.272284 8.276165 3.407564 3.896739 2.155650 3.412311 1.089424 2.160323 6.934050 7.021987 6.526058 7.820049 7.905755 9.001821 4.987100 2.491732 4.310127 0.000000 11.390515 6.077490 5.322239 8.241157 7.516855 8.595147 8.868325 9.522078 9.772832 10.058374 3.879850 3.409561 3.409389 2.159745 2.159463 1.089044 8.030836 7.803220 8.333288 8.836028 9.981903 10.402021 4.315094 4.314152 2.485835 2.486990 0.000000 1.2301604 0.1628362 0.1543212 -9.93129 -9.92276 -9.91739 -9.91736 -9.91600 -9.91428 -9.91372 -9.91322 -9.91315 -9.91244 -9.91241 -9.18701 -7.01225 -6.99896 -6.99835 -0.96961 -0.83142 -0.79821 -0.78096 -0.73459 -0.69568 -0.69327 -0.68861 -0.64321 -0.58786 -0.57009 -0.55737 -0.53811 -0.51531 -0.47396 -0.46514 -0.44463 -0.43108 -0.42540 -0.41580 -0.40239 -0.39783 -0.39023 -0.38685 -0.38217 -0.36174 -0.35304 -0.34095 -0.33126 -0.32348 -0.31347 -0.30933 -0.30367 -0.29377 -0.27122 -0.24225 -0.23858 -0.23282 -0.21743 -0.17262 -0.09821 -0.04918 -0.04446 -0.04328 -0.01803 0.02284 0.08169 0.09098 0.10191 0.10359 0.11308 0.12760 0.12873 0.13675 0.13841 0.14341 0.15116 0.15396 0.16119 0.16567 0.16710 0.18378 0.20048 0.20607 0.21483 0.23344 0.25885 0.26440 0.26917 0.27518 0.27735 0.29458 0.30206 0.30889 0.31757 0.31866 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2.398459 3.617302 0.000000 4.966966 3.046946 3.056797 2.179333 2.740369 3.434885 1.096156 3.926110 2.171382 3.419836 4.071545 4.745877 4.870193 5.965157 6.057286 6.532296 3.804933 2.706667 4.344739 0.000000 2.923162 5.591738 6.654369 3.456819 4.749968 2.187465 3.923653 1.093725 3.450051 2.176935 7.673759 8.887684 7.749219 10.014348 9.016805 10.072823 4.748609 5.464356 2.509582 5.019795 0.000000 2.922490 5.167001 5.441503 3.457188 4.729809 3.922666 2.185576 3.449210 1.093837 2.177678 6.271604 6.974868 6.761153 8.021686 7.830789 8.407803 5.594395 4.911143 5.018794 2.512984 4.347047 0.000000 9.456779 3.861135 2.571404 5.658749 4.733473 7.010066 5.477465 8.013623 6.699257 7.855271 2.163879 1.095175 3.442621 2.194319 3.922406 3.449511 5.488954 4.358128 7.427995 4.588210 9.043341 6.903975 0.000000 8.039376 2.510739 2.784121 4.547666 3.955450 5.273001 4.944079 6.222069 5.941101 6.494746 2.173312 3.444770 1.094522 3.934413 2.191199 3.455804 4.291511 4.643260 5.405298 4.816610 6.969363 6.523272 4.328912 0.000000 11.243601 5.716835 4.591061 7.761075 6.906456 9.029921 7.530302 9.966007 8.615691 9.758651 3.442412 2.176818 3.935389 1.095213 3.447709 2.180741 7.586307 6.738963 9.420916 6.669721 10.960484 8.709799 2.534055 5.029614 0.000000 10.066750 4.893578 4.705219 6.980139 6.387761 7.744367 7.141237 8.576492 8.028992 8.687358 3.438177 3.923427 2.172187 3.444518 1.095799 2.180574 6.758930 6.920154 7.908854 6.821063 9.306877 8.401427 5.018200 2.529432 4.349813 0.000000 11.493378 6.088315 5.361948 8.269827 7.531956 9.312010 8.187280 10.184420 9.155711 10.093075 3.919594 3.438941 3.442927 2.179882 2.182736 1.095746 8.070769 7.727409 9.601012 7.555730 11.056443 9.335033 4.360084 4.361496 2.512714 2.508335 0.000000 1.1706347 0.1598322 0.1529368 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= 176 176 176 176 176 MxSgAt= 27 MxSgA2= 27. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7503 NPrTT= 38043 LenC2= 6443 LenP2D= 21138. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 8.29D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 179 179 179 179 179 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1070.33505914501 -1070.38109523244 -0.046036087423 -1070.52928259694 -0.148187364506 -1070.54949174608 -0.020209149134 -1070.56975037332 -0.020258627244 -1070.57241892574 -0.002668552415 -1070.57271597280 -0.000297047063 -1070.57277535850 -0.000059385699 -1070.57278208173 -0.000006723237 -1070.57278803634 -0.000005954608 -1070.57278779154 0.000000244800 -1070.57278818523 -0.000000393692 -1070.57278828008 -0.000000094842 -1070.57278828647 -0.000000006393 -1070.57278828685 -0.000000000378 -1070.57278828689 -0.000000000046 -1070.57278828695 -0.000000000051 -1070.57278829 17 1.066896751073e+03 -4.543024900734e+03 1.390319780707e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242609. IVT= 129184 IEndB= 129184 NGot= 939524096 MDV= 774765328 LenX= 774765328 LenY= 774728787 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.33604084e-01 -2.70093790e-01 -1.25922679e-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 17 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.035464230 0.028744655 0.004353019 0.030798765 0.005732263 -0.037698603 -0.038314833 -0.010542484 0.036883790 -0.005548738 -0.010108619 -0.000157573 0.000989870 -0.013869458 0.000862307 -0.002799697 -0.000471523 -0.005992985 -0.002979656 -0.002263183 0.003914157 0.000338908 0.001472055 -0.007503208 0.000983063 0.000759631 0.007540817 -0.016919599 -0.013747234 -0.001609886 0.011471286 -0.005900102 0.003024912 0.002190029 -0.003937657 0.004813401 0.008868727 0.002431071 -0.004960076 -0.009622145 -0.004493769 0.003636597 0.002027756 0.007415616 -0.006237446 -0.010468797 0.004897110 -0.001931265 -0.001670774 0.006369476 0.001559985 -0.004527357 0.005873649 -0.001546752 -0.000896049 -0.001157327 -0.002465408 -0.001814287 -0.002070516 0.002544259 0.001942071 0.001631836 -0.001884096 0.001766143 0.001153062 0.002240199 0.002613455 -0.002021586 0.001928661 0.003677483 -0.000575383 -0.000030336 -0.003608343 -0.001350741 0.001553205 -0.000106667 0.003629295 -0.002275993 -0.003854843 0.002399863 -0.000561683 0.038314833 0.010749557 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1070.58459045330 -1070.58462024911 -0.000029795812 -1070.58462040990 -0.000000160789 -1070.58462073325 -0.000000323356 -1070.58462082497 -0.000000091713 -1070.58462083312 -0.000000008151 -1070.58462083381 -0.000000000689 -1070.58462083395 -0.000000000145 -1070.58462083394 0.000000000014 -1070.58462083 9 1.066191875152e+03 -4.521315552153e+03 1.379910502389e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242609. IVT= 129184 IEndB= 129184 NGot= 939524096 MDV= 774765328 LenX= 774765328 LenY= 774728787 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 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 -100.703135 -14.048772 -14.045344 -9.970806 -9.942935 -9.931936 -9.930042 -9.924700 -9.924307 -9.922556 -9.921753 -9.920542 -9.919527 -9.919408 -9.918979 -9.916218 -9.182159 -7.007880 -6.994230 -6.993865 -0.948055 -0.813004 -0.792798 -0.769386 -0.732414 -0.693775 -0.690961 -0.686304 -0.644633 -0.587390 -0.568144 -0.557018 -0.537375 -0.514668 -0.471256 -0.461691 -0.440281 -0.435320 -0.422235 -0.415475 -0.399732 -0.396140 -0.390343 -0.385934 -0.371129 -0.359015 -0.352743 -0.338031 -0.332690 -0.323375 -0.311589 -0.309233 -0.304257 -0.287586 -0.269123 -0.242545 -0.239313 -0.232189 -0.221556 -0.184815 -0.111176 -0.054470 -0.049816 -0.048371 -0.020924 -0.015483 0.075490 0.090664 0.095566 0.097414 0.112331 0.118140 0.124334 0.132051 0.139049 0.140011 0.145807 0.153780 0.156527 0.161095 0.164989 0.177340 0.202104 0.205687 0.209801 0.228372 0.250762 0.260314 0.264587 0.267404 0.272738 0.281535 0.292139 0.298527 0.307175 0.322938 0.324672 0.325941 0.333551 0.336207 0.340090 0.345283 0.354205 0.360643 0.366730 0.372872 0.378654 0.385832 0.389729 0.394009 0.399074 0.400511 0.403461 0.415687 0.418353 0.426919 0.427844 0.440152 0.457120 0.467149 0.470222 0.490197 0.504470 0.509413 0.519682 0.566973 0.591637 0.599314 0.608867 0.612093 0.615935 0.619179 0.629207 0.645886 0.651925 0.660637 0.676684 0.691425 0.696100 0.731134 0.745058 0.777121 0.795065 0.862876 0.875804 0.893575 0.907957 0.910850 0.936650 0.954388 0.973965 0.979238 0.987535 1.002833 1.030587 1.039049 1.076356 1.113699 1.125436 1.155387 1.163686 1.209123 1.241080 1.263005 1.303462 1.328669 1.381791 1.445324 1.469836 1.490121 5.874566 5.905553 5.909726 8.798362 22.260207 22.271149 22.500058 22.526922 22.544137 22.558139 22.601258 22.622952 22.647451 22.657833 22.678006 22.756907 22.763678 31.406465 31.555483 217.698955 137.016902 22.045587 22.047219 15.956771 15.954991 15.955233 15.955802 15.954873 15.954917 15.955086 15.956287 15.954817 15.955656 15.956077 15.955095 15.954813 21.398065 20.479104 20.497472 20.497542 2.102999 1.833804 1.581698 2.136280 1.838025 1.617563 1.778059 1.704368 1.892675 1.723453 1.451814 1.494327 1.562046 1.446280 1.234136 1.302676 1.265560 1.429888 1.482220 1.398276 1.293514 1.360974 1.337524 1.194362 1.535953 1.288526 1.144774 1.530681 1.527369 1.386478 1.405212 1.353530 1.680231 1.773785 2.378622 1.139979 1.140589 1.387807 1.642890 1.914684 1.847863 1.405772 1.534407 1.412941 1.725660 2.646920 1.743616 1.299376 1.640994 1.360473 1.246739 1.395134 1.183537 1.211690 1.245482 1.295384 1.351972 1.358649 1.355809 1.427917 1.461818 1.654778 1.084485 0.935180 0.959163 1.456572 1.337780 1.493370 1.365106 1.310977 1.499065 1.628052 1.617306 1.477703 1.549624 1.695541 1.332988 1.686434 1.443043 1.597856 1.636314 1.969890 1.891169 1.655410 1.757593 1.576827 1.787832 1.568198 1.811649 1.758282 1.960021 1.625532 1.884087 2.281783 2.100390 2.367756 1.749724 1.919275 1.973713 1.963114 1.601204 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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 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 0.74383 1.22402 0.97455 1.01050 1.08742 0.92831 1.79120 1.79508 1.80127 0.22833 0.22826 0.22752 0.77507 0.82190 0.90347 0.74851 0.83293 0.93733 1.16009 0.82999 0.91078 0.87968 0.87354 0.94167 0.97826 0.02233 0.26528 0.19898 1.16003 0.82992 0.91036 0.84526 0.88876 0.95036 0.98704 0.04382 0.28343 0.19304 1.17441 0.81405 0.75883 0.37517 0.86972 0.82151 0.88880 -0.06886 0.05888 -0.17318 1.17431 0.81404 0.73511 0.71448 0.82654 0.87485 0.95374 0.07351 0.14870 0.27050 1.17441 0.81406 0.75510 0.54674 0.87852 0.82038 0.90819 0.08454 0.21077 0.20363 1.17440 0.81405 0.75431 0.55541 0.89693 0.81437 0.89811 0.18404 0.15036 0.11223 1.17438 0.81410 0.75424 0.51548 0.90853 0.82190 0.88585 0.16724 0.12946 0.03301 1.17438 0.81410 0.75431 0.51674 0.86903 0.83319 0.91420 -0.00787 0.17791 0.16211 1.17452 0.81400 0.75293 0.63964 0.81153 0.80025 0.91619 0.02571 0.13750 0.02739 1.17442 0.81404 0.77233 0.35224 0.84784 0.84260 0.88329 0.00982 0.10566 0.03802 1.17442 0.81406 0.75835 0.54776 0.89507 0.84716 0.85962 0.06396 0.18946 0.18637 1.17439 0.81409 0.75629 0.53850 0.92216 0.82748 0.85953 0.10015 0.12243 0.17113 1.17442 0.81418 0.75667 0.51864 0.90761 0.83532 0.86286 0.09967 0.09576 0.13945 1.17442 0.81415 0.75661 0.52698 0.89066 0.84975 0.86250 -0.01376 0.18796 0.15171 1.17445 0.81416 0.75946 0.53248 0.91333 0.83567 0.84401 0.14040 0.14330 0.07586 0.51162 0.26302 0.50730 0.26545 0.51483 0.24766 0.51304 0.23399 0.51150 0.23267 0.51138 0.23316 0.51170 0.23508 0.50914 0.21408 0.51529 0.25151 0.51500 0.25410 0.51527 0.25222 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 Cl N N C C C C C C C C C C C C C H H H H H H H H H H H -0.059490 -0.060602 -0.091995 0.480674 -0.585768 -0.396337 -0.354210 -0.204197 -0.208095 -0.099646 0.159739 -0.336255 -0.286142 -0.204586 -0.200992 -0.233103 0.225365 0.227253 0.237511 0.252971 0.255825 0.255455 0.253223 0.276784 0.233202 0.230900 0.232515 0.00000 -9.12091414e-01 -2.80783481e-01 -2.23991619e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.3183 -0.7137 -0.5693 2.4916 -95.7161 -100.4495 -94.2108 -9.4077 -8.0345 -1.4160 1.0760 -3.6574 2.5814 -9.4077 -8.0345 -1.4160 -239.0954 -55.9088 -43.2752 -50.4204 -14.2849 -38.8923 -32.5748 -15.0357 -25.0119 16.3161 -7506.2502 -851.0051 -636.0332 -535.8546 -636.1498 -338.3675 -109.9093 -360.1164 -99.4013 -1459.2069 -1351.2306 -234.3269 -108.3283 -110.2993 -106.3254 0 -1070.5846208 6.803E-9 7.565E-6 0.7999987,-2.7191813,1.9191826,-6.9943941,-5.9734257,-1.0527258 C01 [X(C13H11Cl1N2)] -0.9120914 -0.2807835 -0.2239916 @ -0.000007923 -0.000008247 -0.000002679 0.000035851 -0.000006784 -0.000008037 -0.000027071 -0.000003484 0.000014741 0.000010737 0.000006565 -0.000012492 -0.000026925 0.000014872 -0.000003208 0.000004992 0.000000177 0.000001743 -0.000001718 -0.000004630 0.000004707 -0.000008876 -0.000001709 0.000003529 -0.000004455 -0.000001050 -0.000001033 0.000013066 0.000010512 -0.000000013 0.000007704 -0.000007510 -0.000002077 0.000004503 0.000002614 -0.000001943 -0.000007030 0.000003650 0.000002365 0.000003425 -0.000001037 0.000003227 -0.000000031 0.000000240 0.000002560 0.000000067 0.000000128 -0.000006244 0.000001864 -0.000003586 0.000000717 0.000004901 -0.000002433 -0.000000568 -0.000002061 0.000001719 0.000000210 0.000000048 0.000001579 -0.000001085 0.000001663 0.000001241 -0.000000510 0.000000543 0.000000427 0.000001123 -0.000003116 -0.000000265 0.000001389 -0.000000176 0.000000474 0.000000036 -0.000001188 -0.000000679 -0.000000043 0.000001919 -0.000000928 -0.000001033 -0.000000714 -0.000001858 0.000004619 219.6054999999999 AuxInfo=1/0/N:16,14,15,12,13,6,7,8,9,5,4,10,11,1,2,3/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,15.2,16.2/rA:27ClN2N2C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s2;;s2s4;s4;s4;s6;s7;s1s8s9;s3;s11;s11;s12;s13;s14s15;s5;s5;s6;s7;s8;s9;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000272556 EM64L-G09RevD.01 14-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C13H11ClN2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 219.6054999999999 0 1 AuxInfo=1/0/N:16,14,15,12,13,6,7,8,9,5,4,10,11,1,2,3/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,15.2,16.2/rA:27ClN2N2C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s2;;s2s4;s4;s4;s6;s7;s1s8s9;s3;s11;s11;s12;s13;s14s15;s5;s5;s6;s7;s8;s9;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30064.inp" -scrdir="/scratch/" chk=000272556-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 000272556 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 35 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000193 0.000043 0.078002 0.032952 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.636421e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1004.6285907173 190 440 190 60 60 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 219.6054999999999 AuxInfo=1/0/N:16,14,15,12,13,6,7,8,9,5,4,10,11,1,2,3/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,15.2,16.2/rA:27ClN2N2C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s2;;s2s4;s4;s4;s6;s7;s1s8s9;s3;s11;s11;s12;s13;s14s15;s5;s5;s6;s7;s8;s9;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.821390 0.000000 7.530793 1.298730 0.000000 4.642385 2.476091 3.322262 0.000000 6.166294 1.500563 2.318066 1.524037 0.000000 4.107925 3.510769 4.569942 1.415822 2.564238 0.000000 4.107050 3.126215 3.558320 1.418522 2.545173 2.440809 0.000000 2.794569 4.705721 5.686460 2.463090 3.866169 1.413943 2.829961 0.000000 2.795624 4.421188 4.900603 2.462572 3.851110 2.828871 1.411422 2.462268 0.000000 1.825877 5.048960 5.796609 2.816512 4.340443 2.425384 2.425641 1.407210 1.409054 0.000000 8.415473 2.313797 1.446353 4.534300 3.657021 5.698529 4.638133 6.733290 5.852426 6.774817 0.000000 9.388930 3.573443 2.414536 5.626649 4.729749 6.896845 5.527138 7.896643 6.719966 7.796202 1.417107 0.000000 8.602654 2.801715 2.541271 5.017093 4.299853 5.948598 5.230271 6.914106 6.298758 7.045305 1.422087 2.462596 0.000000 10.426315 4.759472 3.726988 6.881341 6.037111 8.097601 6.739012 9.047668 7.841552 8.911703 2.449610 1.411732 2.840177 0.000000 9.720714 4.205409 3.802310 6.387527 5.701042 7.303323 6.491728 8.200903 7.478400 8.258729 2.442883 2.827653 1.407670 2.454265 0.000000 10.577991 5.011275 4.266506 7.206457 6.443586 8.274706 7.156692 9.182850 8.178225 9.118368 2.823853 2.445575 2.453103 1.414280 1.418831 0.000000 6.633286 2.101174 3.075174 2.164536 1.105225 2.644290 3.451776 4.054761 4.624618 4.836797 4.302221 5.431842 4.775036 6.690073 6.164397 7.001024 0.000000 6.636639 2.147612 2.370482 2.182191 1.108652 3.337025 2.814644 4.539986 4.165435 4.843312 3.814753 4.607597 4.759392 5.996117 6.106793 6.632654 1.810002 0.000000 4.964656 3.723297 4.901349 2.179844 2.777732 1.096178 3.437159 2.170122 3.925023 3.417253 6.011155 7.271037 6.168800 8.456952 7.527623 8.569359 2.398460 3.617302 0.000000 4.966966 3.046946 3.056796 2.179334 2.740368 3.434885 1.096156 3.926111 2.171382 3.419837 4.071544 4.745877 4.870193 5.965156 6.057286 6.532296 3.804932 2.706667 4.344738 0.000000 2.923162 5.591737 6.654369 3.456818 4.749967 2.187464 3.923652 1.093725 3.450051 2.176935 7.673758 8.887684 7.749218 10.014348 9.016805 10.072823 4.748609 5.464355 2.509581 5.019795 0.000000 2.922491 5.167001 5.441502 3.457188 4.729809 3.922666 2.185576 3.449210 1.093836 2.177678 6.271604 6.974868 6.761153 8.021685 7.830788 8.407803 5.594395 4.911143 5.018794 2.512984 4.347047 0.000000 9.456779 3.861135 2.571405 5.658749 4.733473 7.010067 5.477465 8.013622 6.699257 7.855272 2.163878 1.095175 3.442621 2.194318 3.922406 3.449510 5.488954 4.358129 7.427995 4.588210 9.043341 6.903975 0.000000 8.039375 2.510739 2.784121 4.547666 3.955450 5.273001 4.944078 6.222068 5.941102 6.494746 2.173312 3.444770 1.094522 3.934413 2.191200 3.455804 4.291511 4.643260 5.405297 4.816610 6.969362 6.523271 4.328913 0.000000 11.243601 5.716835 4.591061 7.761075 6.906456 9.029921 7.530302 9.966006 8.615691 9.758651 3.442412 2.176818 3.935389 1.095214 3.447709 2.180740 7.586307 6.738963 9.420916 6.669720 10.960484 8.709799 2.534055 5.029614 0.000000 10.066749 4.893578 4.705218 6.980138 6.387761 7.744367 7.141236 8.576491 8.028991 8.687357 3.438177 3.923427 2.172187 3.444518 1.095799 2.180574 6.758929 6.920154 7.908854 6.821062 9.306876 8.401427 5.018199 2.529432 4.349812 0.000000 11.493378 6.088315 5.361948 8.269827 7.531956 9.312011 8.187280 10.184420 9.155712 10.093076 3.919595 3.438941 3.442927 2.179883 2.182736 1.095747 8.070769 7.727410 9.601012 7.555730 11.056443 9.335033 4.360084 4.361497 2.512714 2.508336 0.000000 C13H11ClN2 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 0 219.6054999999999 AuxInfo=1/0/N:16,14,15,12,13,6,7,8,9,5,4,10,11,1,2,3/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,15.2,16.2/rA:27ClN2N2C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s2;;s2s4;s4;s4;s6;s7;s1s8s9;s3;s11;s11;s12;s13;s14s15;s5;s5;s6;s7;s8;s9;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1706349 0.1598322 0.1529368 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7503 NPrTT= 38043 LenC2= 6443 LenP2D= 21138. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 8.29D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 179 179 179 179 179 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1070.36532798899 -1070.38360709244 -0.018279103448 -1070.51502636107 -0.131419268632 -1069.89081944116 0.624206919912 -1070.51973127919 -0.628911838027 -1070.57508999416 -0.055358714973 -1070.58293139735 -0.007841403185 -1070.58431706012 -0.001385662769 -1070.58444060199 -0.000123541869 -1070.58445909990 -0.000018497916 -1070.58461854262 -0.000159442719 -1070.58461871386 -0.000000171240 -1070.58461873130 -0.000000017440 -1070.58461898298 -0.000000251680 -1070.58461903630 -0.000000053315 -1070.58461903863 -0.000000002329 -1070.58461903882 -0.000000000194 -1070.58461903882 0.000000000002 -1070.58461903882 -0.000000000006 -1070.58461904 19 1.066191992692e+03 -4.521315968949e+03 1.379910766500e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=168242921. IVT= 129496 IEndB= 129496 NGot= 939524096 MDV= 774765016 LenX= 774765016 LenY= 774728475 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523632 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=168121608. 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 9.29D-15 1.19D-09 XBig12= 5.79D+02 1.22D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 9.29D-15 1.19D-09 XBig12= 1.45D+02 2.71D+00. 81 vectors produced by pass 2 Test12= 9.29D-15 1.19D-09 XBig12= 5.75D-01 9.47D-02. 81 vectors produced by pass 3 Test12= 9.29D-15 1.19D-09 XBig12= 4.59D-04 3.36D-03. 62 vectors produced by pass 4 Test12= 9.29D-15 1.19D-09 XBig12= 8.96D-08 2.69D-05. 10 vectors produced by pass 5 Test12= 9.29D-15 1.19D-09 XBig12= 1.71D-11 3.76D-07. 3 vectors produced by pass 6 Test12= 9.29D-15 1.19D-09 XBig12= 2.99D-15 3.93D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 399 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 173.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 262.198 17.779 128.166 17.914 6.950 128.640 437.461 47.862 249.450 62.128 27.717 269.944 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1324S 2018-03-14T11:57:38.000+01:00 -100.70314 -14.04877 -14.04535 -9.97080 -9.94292 -9.93194 -9.93003 -9.92470 -9.92430 -9.92255 -9.92175 -9.92053 -9.91952 -9.91940 -9.91897 -9.91621 -9.18216 -7.00788 -6.99423 -6.99387 -0.94806 -0.81301 -0.79279 -0.76939 -0.73241 -0.69377 -0.69096 -0.68630 -0.64463 -0.58739 -0.56814 -0.55702 -0.53737 -0.51467 -0.47126 -0.46170 -0.44028 -0.43532 -0.42223 -0.41547 -0.39973 -0.39614 -0.39034 -0.38594 -0.37113 -0.35901 -0.35274 -0.33803 -0.33269 -0.32337 -0.31159 -0.30923 -0.30426 -0.28759 -0.26913 -0.24254 -0.23931 -0.23219 -0.22155 -0.18482 -0.11118 -0.05447 -0.04981 -0.04837 -0.02092 -0.01548 0.07548 0.09069 0.09556 0.09741 0.11233 0.11813 0.12434 0.13205 0.13904 0.14002 0.14581 0.15378 0.15653 0.16110 0.16497 0.17736 0.20210 0.20572 0.20982 0.22840 0.25080 0.26034 0.26461 0.26747 0.27274 0.28157 0.29214 0.29851 0.30721 0.32295 0.32468 0.32593 0.33355 0.33620 0.34009 0.34528 0.35420 0.36065 0.36674 0.37289 0.37866 0.38582 0.38973 0.39402 0.39910 0.40054 0.40350 0.41570 0.41842 0.42692 0.42789 0.44014 0.45713 0.46716 0.47028 0.49023 0.50446 0.50941 0.51969 0.56699 0.59164 0.59933 0.60886 0.61210 0.61593 0.61917 0.62925 0.64591 0.65196 0.66064 0.67671 0.69144 0.69613 0.73112 0.74506 0.77712 0.79507 0.86289 0.87581 0.89357 0.90795 0.91085 0.93666 0.95439 0.97398 0.97926 0.98756 1.00288 1.03069 1.03916 1.07639 1.11373 1.12545 1.15539 1.16369 1.20916 1.24110 1.26297 1.30345 1.32865 1.38181 1.44531 1.46983 1.49016 5.87458 5.90554 5.90971 8.79836 22.26021 22.27115 22.50006 22.52693 22.54415 22.55814 22.60126 22.62296 22.64746 22.65784 22.67801 22.75692 22.76368 31.40646 31.55548 217.69895 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 Cl N N C C C C C C C C C C C C C H H H H H H H H H H H -0.059461 -0.060657 -0.092057 0.480810 -0.585850 -0.396432 -0.354298 -0.204132 -0.208110 -0.099747 0.160076 -0.336314 -0.286416 -0.204618 -0.201054 -0.233041 0.225387 0.227257 0.237549 0.252988 0.255823 0.255496 0.253267 0.276890 0.233232 0.230931 0.232483 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 Cl N N C C C C C C C C C C C C C -0.059461 -0.060657 -0.092057 0.480810 -0.133206 -0.158882 -0.101310 0.051691 0.047386 -0.099747 0.160076 -0.083047 -0.009527 0.028613 0.029876 -0.000557 0.00000 -9.52189251e-01 2.31166671e-01 2.72369839e-02 2.62197633e+02 1.77790354e+01 1.28165562e+02 1.79139852e+01 6.95015020e+00 1.28639923e+02 -6.2091 -1.9904 -0.0013 0.0005 0.0011 7.6366 17.3524 22.4705 27.9422 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.5239 22.2900 27.8162 95.1820 96.2964 144.7129 213.7446 218.1255 284.4959 300.0673 339.0228 386.1783 403.9096 407.1525 408.7473 454.8100 512.2624 528.2511 609.1436 623.7758 637.6698 650.2836 694.5461 721.0918 779.9690 795.6938 831.6891 835.8005 837.1509 857.7261 931.6733 948.1976 951.7487 969.4342 987.2762 990.1421 1000.4965 1004.2125 1016.3307 1023.7533 1071.0293 1076.5484 1111.1503 1146.6840 1171.3206 1184.3113 1184.8793 1202.5394 1214.7625 1296.1973 1303.2688 1312.3926 1377.2329 1390.0909 1393.9455 1414.5604 1444.5030 1452.8263 1466.5446 1477.7141 1587.7134 1588.9885 1599.1785 1604.5428 2975.3865 3056.4126 3129.7544 3134.3176 3137.2485 3140.7907 3153.2880 3165.0886 3169.1725 3172.1475 3172.4375 4.2819 5.3565 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