Gaussian 09 GINC-KIMIK2070 CBGUSER 000297761 EM64L-G09RevD.01 21-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 261.5776999999999 0 1 AuxInfo=1/0/N:18,14,13,17,15,11,12,9,10,16,1,7,6,8,3,4,5,2/E:(16,17)/CRV:2.3,3.3,6.3,7.3,8.3,9.3,10.3,15.1,16.1,17.1/rA:30ClOO1O1O1NNNC3C3C3C3C3C3CC3CCHHHHHHHHHHHH/rB:;;;;;;s4s5;s6;s2s9;s9;s8s11;s10;s12s13;s7;s3s6s7;s1s15;s2;s11;s6;s13;s14;s15;s15;s7;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19529.inp" -scrdir="/scratch/" chk=000297761.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 000297761 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 35 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 2 2 3 4 5 6 6 6 7 7 7 8 9 9 10 11 11 12 13 13 14 15 15 15 17 17 18 18 18 17 10 18 16 8 8 9 16 20 15 16 25 12 10 11 13 12 19 14 14 21 22 17 23 24 26 27 28 29 30 1.7922 1.3731 1.4513 1.2195 1.223 1.2183 1.4269 1.4196 1.0258 1.4835 1.422 1.0229 1.4765 1.4367 1.3937 1.395 1.4087 1.1064 1.3982 1.3978 1.0876 1.0962 1.5263 1.1157 1.1215 1.1089 1.1066 1.0942 1.0942 1.0987 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 10 9 9 16 15 15 16 4 4 5 6 6 10 2 2 9 9 9 12 8 8 11 10 10 14 12 12 13 7 7 7 17 17 23 3 3 6 1 1 1 15 15 26 2 2 2 28 28 29 2 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 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 18 16 20 20 16 25 25 5 12 12 10 11 11 9 13 13 12 19 19 11 14 14 14 21 21 13 22 22 17 23 24 23 24 24 6 7 7 15 26 27 26 27 27 28 29 30 29 30 30 118.1116 122.9914 115.1168 119.796 116.2984 113.8013 119.0222 124.6424 117.1784 118.1788 117.8483 123.652 118.4629 112.9423 125.5692 121.4885 119.3588 120.9945 119.6447 118.9763 119.1495 121.8741 119.3491 121.2278 119.423 119.4663 120.0018 120.5319 113.0712 107.2296 108.9494 111.0035 109.3146 107.0707 123.5067 122.4461 114.0157 109.111 107.7834 107.8582 112.1818 111.7271 108.0129 110.2187 110.207 101.5161 112.233 111.0727 111.0968 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 10 10 10 16 16 20 20 9 9 20 20 16 16 16 25 25 25 15 15 25 25 4 4 5 5 6 6 11 11 6 6 10 10 2 2 9 9 9 9 19 19 8 8 11 11 10 10 21 21 7 7 7 23 23 23 24 24 24 2 2 2 2 2 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 15 10 10 18 18 18 9 9 9 9 16 16 16 16 15 15 15 15 15 15 16 16 16 16 12 12 12 12 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 9 13 28 29 30 10 11 10 11 3 7 3 7 17 23 24 17 23 24 3 6 3 6 11 14 11 14 2 13 2 13 12 19 12 19 14 21 14 21 8 14 8 14 13 22 13 22 12 22 12 22 1 26 27 1 26 27 1 26 27 -179.637 0.46 62.0037 -62.4141 179.7835 163.5795 -18.6664 0.1138 177.8678 7.691 -170.307 170.4175 -7.5805 81.4131 -155.9046 -40.3462 -62.6283 60.0541 175.6124 13.7467 -168.2313 155.8376 -26.1404 177.299 -2.8225 -2.9178 176.9607 -2.2429 177.6646 179.8837 -0.2088 -177.5679 2.9545 0.1732 -179.3043 -179.9068 -0.0635 0.1979 -179.9588 179.7378 -0.1372 -0.7775 179.3475 -179.7502 0.2745 0.1246 -179.8507 -0.1526 179.8225 -179.9988 -0.0236 62.1731 -57.19 -178.654 -58.3842 -177.7473 60.7888 -176.2732 64.3637 -57.1002 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 149 180 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 30 30 30 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= 9316 NPrTT= 47384 LenC2= 7932 LenP2D= 25498. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 3.28D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 149 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00097 0.00421 0.00649 0.00702 0.00793 0.01013 0.01064 0.01403 0.01631 0.01656 0.01765 0.01851 0.01995 0.02034 0.02069 0.02100 0.02116 0.02137 0.02147 0.04350 0.05182 0.05648 0.05799 0.06076 0.09534 0.09851 0.10037 0.10616 0.13110 0.15733 0.15946 0.15991 0.15998 0.16001 0.16005 0.16008 0.16070 0.16082 0.16510 0.21263 0.21864 0.22379 0.22744 0.23098 0.23360 0.23669 0.24636 0.24997 0.25003 0.25082 0.25211 0.25306 0.26032 0.27892 0.30351 0.31770 0.32061 0.32693 0.32906 0.32984 0.33709 0.33877 0.34109 0.34293 0.34331 0.35059 0.35476 0.36089 0.38585 0.39830 0.41393 0.41958 0.42569 0.43464 0.44066 0.44489 0.45254 0.46538 0.46914 0.50353 0.55246 0.72520 0.94807 0.95730 RFO step: Lambda=-6.52756886D-09. 1 2 0.00051341 0.00000033 0.00000099 0.00000098 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 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 3.59934 2.64995 2.77393 2.39597 2.44740 2.43988 2.66301 2.65654 1.93556 2.76487 2.63646 1.93127 2.79639 2.71330 2.66499 2.66330 2.67096 2.06184 2.66320 2.66241 2.06584 2.06379 2.88826 2.09084 2.09155 2.07723 2.07856 2.08953 2.08958 2.07733 2.06461 2.21461 1.98461 2.08397 2.11106 2.04538 2.12336 2.15962 2.05820 2.06536 2.02107 2.18489 2.07723 1.98585 2.18131 2.11603 2.06795 2.10121 2.11402 2.06768 2.06869 2.14682 2.09093 2.10582 2.08644 2.06741 2.08886 2.12692 1.96958 1.93013 1.85982 1.91562 1.89931 1.88662 2.16496 2.14205 1.97617 1.91684 1.83528 1.83351 1.96563 1.95781 1.94574 1.93400 1.93382 1.83664 1.92162 1.91821 1.91795 3.13928 -0.00265 1.06910 -1.06936 -3.14152 -3.12813 0.01349 0.01235 -3.12921 -0.01124 3.13316 3.13152 -0.00727 2.01112 -2.11876 -0.07239 -1.04357 1.10974 -3.12708 0.02438 -3.11997 3.07514 -0.06921 3.13817 -0.00305 -0.00358 3.13839 -0.00123 3.14069 3.14034 -0.00094 -3.14073 0.00105 0.00090 -3.14051 -3.14069 0.00128 0.00055 -3.14067 3.14146 -0.00052 -0.00031 3.14088 3.14133 -0.00026 0.00014 -3.14145 -0.00014 3.14145 3.14108 -0.00052 1.08775 -0.95126 3.11979 -1.07358 -3.11259 0.95847 -3.13491 1.10926 -1.10287 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00005 0.00002 0.00001 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00003 -0.00002 -0.00008 0.00000 0.00003 -0.00002 0.00001 0.00000 0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00003 -0.00008 0.00014 0.00004 0.00001 -0.00007 0.00002 -0.00005 0.00004 -0.00005 0.00005 0.00002 -0.00006 0.00003 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00012 0.00008 0.00009 0.00009 0.00018 0.00025 0.00003 0.00010 0.00029 0.00038 0.00044 0.00054 -0.00097 -0.00100 -0.00105 -0.00060 -0.00064 -0.00068 0.00016 0.00007 -0.00022 -0.00032 0.00002 0.00003 0.00003 0.00004 -0.00001 0.00007 -0.00007 0.00001 -0.00007 -0.00019 0.00000 -0.00012 0.00008 0.00009 -0.00001 0.00000 0.00002 0.00000 0.00013 0.00012 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00007 0.00009 0.00008 0.00017 0.00019 0.00018 0.00024 0.00025 0.00024 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00003 0.00000 -0.00001 -0.00002 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 -0.00005 -0.00008 0.00004 0.00002 0.00001 0.00002 0.00003 -0.00005 0.00003 -0.00003 -0.00001 0.00001 0.00002 -0.00003 -0.00002 0.00003 -0.00001 0.00000 0.00000 0.00000 -0.00028 -0.00009 0.00009 0.00008 0.00007 -0.00018 -0.00015 -0.00015 -0.00011 0.00057 0.00054 0.00053 0.00050 -0.00039 -0.00033 -0.00039 -0.00058 -0.00053 -0.00059 0.00032 0.00035 0.00053 0.00056 -0.00001 -0.00003 0.00000 -0.00001 0.00023 0.00005 0.00019 0.00002 -0.00012 -0.00004 -0.00008 0.00000 -0.00014 -0.00013 0.00005 0.00006 0.00006 0.00008 -0.00001 0.00000 0.00001 -0.00002 -0.00001 -0.00004 -0.00006 -0.00003 -0.00007 -0.00004 0.00003 0.00004 0.00005 0.00002 0.00004 0.00004 -0.00002 -0.00001 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00002 0.00003 0.00000 -0.00003 0.00000 0.00004 0.00001 0.00001 -0.00005 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00003 -0.00003 -0.00007 0.00000 0.00006 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00002 -0.00013 0.00006 0.00008 0.00003 -0.00006 0.00004 -0.00002 -0.00001 -0.00002 0.00001 0.00001 -0.00005 0.00005 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00032 -0.00022 0.00017 0.00016 0.00016 0.00000 0.00010 -0.00011 -0.00001 0.00085 0.00092 0.00097 0.00104 -0.00135 -0.00133 -0.00144 -0.00118 -0.00116 -0.00127 0.00048 0.00042 0.00030 0.00023 0.00001 0.00000 0.00004 0.00003 0.00022 0.00012 0.00012 0.00002 -0.00019 -0.00023 -0.00009 -0.00012 -0.00006 -0.00005 0.00004 0.00006 0.00008 0.00008 0.00012 0.00012 -0.00001 -0.00003 -0.00002 -0.00004 -0.00005 -0.00003 -0.00007 -0.00004 0.00010 0.00013 0.00013 0.00020 0.00022 0.00023 0.00022 0.00024 0.00025 3.59931 2.64996 2.77393 2.39598 2.44742 2.43991 2.66302 2.65651 1.93557 2.76491 2.63646 1.93127 2.79634 2.71328 2.66500 2.66331 2.67095 2.06184 2.66321 2.66240 2.06584 2.06379 2.88828 2.09083 2.09154 2.07723 2.07856 2.08953 2.08958 2.07732 2.06462 2.21460 1.98464 2.08394 2.11098 2.04538 2.12342 2.15962 2.05820 2.06537 2.02107 2.18488 2.07723 1.98584 2.18131 2.11604 2.06795 2.10123 2.11401 2.06768 2.06868 2.14682 2.09093 2.10582 2.08644 2.06740 2.08885 2.12693 1.96960 1.93000 1.85988 1.91570 1.89934 1.88656 2.16500 2.14203 1.97616 1.91682 1.83530 1.83352 1.96558 1.95786 1.94573 1.93399 1.93384 1.83663 1.92162 1.91821 1.91795 3.13896 -0.00286 1.06927 -1.06920 -3.14137 -3.12813 0.01359 0.01224 -3.12922 -0.01039 3.13408 3.13249 -0.00623 2.00976 -2.12009 -0.07384 -1.04475 1.10858 -3.12834 0.02487 -3.11956 3.07545 -0.06898 3.13817 -0.00305 -0.00354 3.13842 -0.00101 3.14081 3.14046 -0.00091 -3.14092 0.00082 0.00081 -3.14063 -3.14075 0.00123 0.00060 -3.14061 3.14154 -0.00044 -0.00020 3.14101 3.14132 -0.00029 0.00012 -3.14149 -0.00019 3.14142 3.14101 -0.00056 1.08786 -0.95113 3.11993 -1.07338 -3.11237 0.95869 -3.13470 1.10950 -1.10263 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000004 0.003578 0.000513 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.494968e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 2 2 3 4 5 6 6 6 7 7 7 8 9 9 10 11 11 12 13 13 14 15 15 15 17 17 18 18 18 17 10 18 16 8 8 9 16 20 15 16 25 12 10 11 13 12 19 14 14 21 22 17 23 24 26 27 28 29 30 1.9047 1.4023 1.4679 1.2679 1.2951 1.2911 1.4092 1.4058 1.0243 1.4631 1.3952 1.022 1.4798 1.4358 1.4103 1.4094 1.4134 1.0911 1.4093 1.4089 1.0932 1.0921 1.5284 1.1064 1.1068 1.0992 1.0999 1.1057 1.1058 1.0993 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 10 9 9 16 15 15 16 4 4 5 6 6 10 2 2 9 9 9 12 8 8 11 10 10 14 12 12 13 7 7 7 17 17 23 3 3 6 1 1 1 15 15 26 2 2 2 28 28 29 2 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 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 18 16 20 20 16 25 25 5 12 12 10 11 11 9 13 13 12 19 19 11 14 14 14 21 21 13 22 22 17 23 24 23 24 24 6 7 7 15 26 27 26 27 27 28 29 30 29 30 30 118.2932 126.8876 113.7098 119.4027 120.9546 117.1917 121.6598 123.7374 117.9259 118.3367 115.7985 125.185 119.0165 113.7806 124.9796 121.2399 118.4849 120.3906 121.1245 118.4691 118.5272 123.0037 119.8014 120.6546 119.544 118.4536 119.6828 121.8637 112.8484 110.5883 106.5598 109.7572 108.8223 108.0955 124.0431 122.7305 113.2261 109.827 105.154 105.0523 112.6221 112.174 111.4825 110.81 110.7998 105.2316 110.101 109.9055 109.8904 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 18 10 10 10 16 16 20 20 9 9 20 20 16 16 16 25 25 25 15 15 25 25 4 4 5 5 6 6 11 11 6 6 10 10 2 2 9 9 9 9 19 19 8 8 11 11 10 10 21 21 7 7 7 23 23 23 24 24 2 2 2 2 2 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 10 10 18 18 18 9 9 9 9 16 16 16 16 15 15 15 15 15 15 16 16 16 16 12 12 12 12 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 9 13 28 29 30 10 11 10 11 3 7 3 7 17 23 24 17 23 24 3 6 3 6 11 14 11 14 2 13 2 13 12 19 12 19 14 21 14 21 8 14 8 14 13 22 13 22 12 22 12 22 1 26 27 1 26 27 1 26 179.8674 -0.1517 61.2549 -61.2698 -179.9959 -179.2287 0.7731 0.7079 -179.2903 -0.644 179.5169 179.4226 -0.4165 115.2285 -121.3961 -4.1479 -59.7919 63.5836 -179.1683 1.3971 -178.7614 176.1928 -3.9657 179.8036 -0.1747 -0.2051 179.8166 -0.0702 179.9481 179.9281 -0.0536 -179.9504 0.0601 0.0515 -179.9381 -179.948 0.0734 0.0315 -179.947 179.9927 -0.03 -0.0179 179.9594 179.9851 -0.0147 0.0078 -179.992 -0.0082 179.9916 179.9705 -0.0296 62.3236 -54.5034 178.7509 -61.5113 -178.3383 54.916 -179.6174 63.5556 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 261.5776999999999 AuxInfo=1/0/N:18,14,13,17,15,11,12,9,10,16,1,7,6,8,3,4,5,2/E:(16,17)/CRV:2.3,3.3,6.3,7.3,8.3,9.3,10.3,15.1,16.1,17.1/rA:30ClOO1O1O1NNNC3C3C3C3C3C3CC3CCHHHHHHHHHHHH/rB:;;;;;;s4s5;s6;s2s9;s9;s8s11;s10;s12s13;s7;s3s6s7;s1s15;s2;s11;s6;s13;s14;s15;s15;s7;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.912505 0.000000 4.663764 4.852378 0.000000 10.065982 6.288173 5.960393 0.000000 8.478805 6.259179 4.331312 2.161973 0.000000 4.842021 2.638916 2.326738 6.029511 5.095673 0.000000 3.135748 4.691749 2.317295 7.919862 6.520809 2.383329 0.000000 8.881258 5.612868 4.754501 1.223008 1.218338 4.971931 6.753843 0.000000 6.139321 2.342476 2.879203 4.725139 4.131664 1.426921 3.726433 3.763329 0.000000 7.144366 1.373064 4.286801 4.922393 4.942777 2.452624 4.795408 4.245737 1.436666 0.000000 6.706294 3.625938 2.779395 3.572997 2.739495 2.486449 4.402563 2.485929 1.393668 2.432038 0.000000 8.064693 4.136867 4.122831 2.307684 2.315887 3.754790 5.796794 1.476497 2.419080 2.769261 1.408729 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4.674536 6.354684 2.411413 3.963164 5.351107 7.624683 2.679952 3.945765 3.440717 3.457295 2.168681 2.191389 1.092110 8.839249 6.355121 9.729948 5.003971 4.350042 5.783131 2.524568 0.000000 3.001579 6.544301 3.608173 9.695351 7.999761 4.350537 2.122115 8.423579 5.647095 6.717780 6.200206 7.603562 8.035452 8.434682 1.106426 3.224789 2.168750 7.848967 5.736441 4.477620 8.882305 9.505714 0.000000 3.804040 6.424981 2.317151 8.493730 6.620595 3.890658 2.070937 7.199583 4.972061 6.258268 5.188023 6.577615 7.451179 7.598626 1.106802 2.501178 2.156986 7.850940 4.515006 4.384842 8.414135 8.629816 1.791622 0.000000 2.857862 4.246013 3.255003 8.568235 7.323771 2.522573 1.021982 7.385290 3.929173 4.685101 4.920432 6.250571 6.082803 6.766526 2.133473 2.118407 2.808961 5.480706 4.875062 2.238898 6.798024 7.857654 2.537723 2.987144 0.000000 2.435315 6.598179 3.775359 9.471878 7.821044 4.502212 2.757855 8.234688 5.651216 6.694337 6.127911 7.460052 7.935930 8.283330 2.199268 3.498478 1.099222 7.876098 5.680883 4.690076 8.777003 9.318361 3.103663 2.551193 3.108242 0.000000 2.434302 7.857104 4.614603 10.701734 8.879318 5.645361 3.451071 9.422340 6.891527 8.000686 7.328622 8.717433 9.290425 9.620385 2.194275 4.456194 1.099926 9.150257 6.761092 5.812706 10.154821 10.673626 2.504709 2.542700 3.819788 1.817605 0.000000 8.646548 2.128533 6.857048 6.958735 7.504279 4.612360 6.555301 6.562357 4.107674 2.782638 5.147115 5.166918 2.894751 4.242100 8.010638 5.991958 8.813262 1.105730 6.147273 4.102090 2.396892 4.800717 8.375884 8.402907 6.147961 8.694979 9.882225 0.000000 8.328879 2.128428 6.848959 6.961208 7.503423 4.609423 6.545232 6.563060 4.106241 2.782601 5.146430 5.167392 2.896751 4.243816 7.991762 5.984002 8.526987 1.105758 6.146302 4.103784 2.400472 4.803225 8.545911 8.396827 6.121224 8.207377 9.625143 1.812661 0.000000 7.475816 2.052073 6.812025 8.127278 8.343476 4.450053 5.970189 7.550320 4.427940 3.336466 5.720941 6.079927 3.978392 5.380016 7.394091 5.739277 7.959351 1.099273 6.603811 3.642967 3.695388 6.098143 7.757601 7.981255 5.340488 7.844678 9.039000 1.805193 1.805049 0.000000 0.5646924 0.1598849 0.1271575 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= 200 200 200 201 201 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 9316 NPrTT= 47384 LenC2= 7837 LenP2D= 25127. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 3.60D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 199 199 199 199 199 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1311.84843668487 -1311.24293378841 0.605502896461 -1309.53884815804 1.704085630366 -1311.99585618846 -2.457008030417 -1312.17366814084 -0.177811952380 -1312.10030695917 0.073361181670 -1312.23644300037 -0.136136041205 -1312.26209250728 -0.025649506906 -1312.26294870054 -0.000856193258 -1312.26334840458 -0.000399704046 -1312.26336902616 -0.000020621576 -1312.26337377115 -0.000004744993 -1312.26337682421 -0.000003053060 -1312.26337863133 -0.000001807112 -1312.26330588322 0.000072748109 -1312.26330606256 -0.000000179345 -1312.26330596229 0.000000100268 -1312.26330613332 -0.000000171022 -1312.26330625801 -0.000000124692 -1312.26330625951 -0.000000001504 -1312.26330625962 -0.000000000110 -1312.26330625967 -0.000000000047 -1312.26330625966 0.000000000005 -1312.26330626 23 1.308061473579e+03 -5.881028431038e+03 1.863534657570e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882009. IVT= 155986 IEndB= 155986 NGot= 402653184 MDV= 147602868 LenX= 147602868 LenY= 147557483 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.32284438e+00 -3.02065543e+00 2.46546063e-02 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 17 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.019884689 -0.023139186 0.024235080 0.010675288 -0.004360574 -0.000313899 -0.018233698 0.058464970 -0.014055429 -0.095858157 -0.005058639 0.006473424 0.054480780 0.082114483 -0.007077729 -0.005288685 0.000142079 -0.006797479 -0.006415268 0.011512172 0.005274873 0.033286133 -0.064374788 0.000615475 0.009762006 -0.006336981 0.003741703 0.011083076 0.014185500 -0.001840595 -0.000158327 0.023790069 -0.000798956 0.008110454 -0.010248689 -0.000898561 -0.003492501 -0.003099103 0.000404427 -0.016301577 0.002581331 0.001428708 -0.002907259 -0.001881182 -0.018219112 0.024981259 -0.060987185 0.012024242 -0.015562587 0.028753460 -0.013410559 0.014093241 -0.002978038 -0.001211228 -0.005139623 -0.009892663 0.001432834 -0.001499399 0.001882917 -0.000267681 -0.001296945 -0.003360956 0.000338335 0.002219303 0.001251242 -0.000325460 -0.003373738 0.003892242 0.004839636 0.002030763 -0.008312929 0.007791009 -0.001019988 -0.003947040 -0.000689649 0.002311303 -0.003011260 -0.004176441 -0.001278802 -0.003261882 -0.001043581 -0.005644661 -0.003731155 -0.003589078 -0.004807866 -0.003313160 0.005175945 -0.004639213 -0.007275055 0.000939745 0.095858157 0.020693314 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1312.28946010908 -1312.28955539030 -0.000095281212 -1312.28955535931 0.000000030986 -1312.28957904171 -0.000023682402 -1312.28957753548 0.000001506233 -1312.28957920515 -0.000001669669 -1312.28957926039 -0.000000055244 -1312.28957954270 -0.000000282309 -1312.28957955754 -0.000000014842 -1312.28957955784 -0.000000000296 -1312.28957955795 -0.000000000112 -1312.28957955799 -0.000000000038 -1312.28957956 12 1.307192194679e+03 -5.824061706576e+03 1.835606990073e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882009. IVT= 155986 IEndB= 155986 NGot= 402653184 MDV= 147602868 LenX= 147602868 LenY= 147557483 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.701246 -18.834063 -18.786655 -18.785757 -18.744695 -14.197770 -14.054179 -14.041158 -10.045750 -9.998757 -9.982501 -9.980558 -9.972657 -9.966338 -9.959588 -9.937255 -9.933258 -9.925363 -9.179920 -7.005378 -6.992425 -6.991863 -1.095144 -1.008982 -0.976156 -0.939290 -0.883093 -0.862133 -0.808599 -0.779865 -0.740475 -0.713159 -0.688043 -0.681966 -0.624920 -0.614896 -0.579289 -0.558590 -0.548171 -0.528926 -0.511836 -0.486757 -0.470123 -0.456935 -0.455686 -0.448401 -0.446372 -0.426397 -0.423146 -0.418892 -0.411705 -0.400878 -0.397909 -0.389513 -0.379437 -0.367678 -0.361681 -0.351212 -0.340374 -0.320486 -0.309440 -0.293598 -0.272389 -0.267185 -0.255109 -0.244433 -0.240293 -0.232239 -0.229186 -0.223917 -0.205490 -0.124618 -0.060183 -0.044907 -0.037085 0.002454 0.002779 0.038621 0.061175 0.066220 0.085708 0.091176 0.093299 0.096590 0.108298 0.115405 0.127732 0.135777 0.140372 0.141428 0.154859 0.158274 0.166704 0.170907 0.174174 0.179593 0.191003 0.202567 0.211358 0.217771 0.228430 0.229706 0.243961 0.260715 0.262346 0.266845 0.274795 0.281232 0.292383 0.297261 0.306127 0.311253 0.319598 0.324484 0.329797 0.332634 0.353053 0.359639 0.370149 0.376814 0.379401 0.381250 0.391775 0.397298 0.404443 0.421619 0.434468 0.474125 0.480974 0.485356 0.497624 0.502211 0.524463 0.528974 0.540668 0.544962 0.566362 0.586731 0.594205 0.611357 0.614779 0.633921 0.635229 0.651592 0.685220 0.687455 0.690547 0.698707 0.709267 0.741426 0.744111 0.762941 0.782338 0.792649 0.795294 0.814799 0.818333 0.830296 0.858348 0.866899 0.890317 0.915478 0.919296 0.937314 0.945491 0.973943 1.001355 1.019194 1.019879 1.035079 1.056764 1.073427 1.089949 1.098953 1.116645 1.126708 1.140167 1.186371 1.190653 1.239120 1.323908 1.346231 1.377276 1.398847 1.420534 1.500984 1.561098 1.691163 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 0.74383 1.22405 0.97386 1.01268 1.07922 0.93168 1.79768 1.78732 1.80244 0.22825 0.22896 0.22795 0.85265 0.72220 0.91265 0.89510 0.67342 0.98931 1.13228 0.85944 0.93788 0.90454 1.16690 0.97394 1.30024 0.38600 0.16758 0.47754 1.13250 0.85922 0.97070 0.86006 1.26894 1.03839 1.08011 0.42958 0.24375 0.40890 1.13275 0.85884 0.98985 0.92864 0.88008 1.35744 1.05057 0.19421 0.45162 0.37657 1.13276 0.85882 0.99162 0.92962 1.26597 0.98651 1.03323 0.39372 0.24784 0.36412 1.15905 0.83122 0.81689 0.74009 0.96366 0.99583 1.18293 0.16122 0.16078 0.47546 1.15910 0.83126 0.81765 0.70694 0.94438 0.97825 1.20275 0.10373 0.17311 0.48772 1.15967 0.83046 0.89409 0.65066 0.96201 0.98489 0.96051 0.09670 0.14098 0.30540 1.17432 0.81403 0.76078 0.32169 0.82392 0.93737 0.83183 -0.08508 -0.13468 0.19669 1.17441 0.81388 0.77173 0.33889 0.89346 0.81139 0.83516 0.05802 -0.03665 0.20072 1.17430 0.81400 0.74906 0.60079 0.90396 0.96395 0.76907 0.08451 0.19823 0.20628 1.17436 0.81393 0.76374 0.37843 0.89606 0.82772 0.85772 -0.22007 -0.13689 0.21435 1.17430 0.81413 0.74585 0.53221 0.89568 0.94154 0.80823 -0.02394 0.11566 0.27342 1.17435 0.81404 0.75077 0.58030 0.96316 0.89481 0.76252 0.15732 0.10593 0.21272 1.17428 0.81431 0.73213 0.60856 0.85715 0.88694 0.90601 0.05928 0.17826 0.10920 1.17448 0.81442 0.79242 0.11864 0.85403 0.85605 0.78543 0.08576 0.07094 0.15412 1.17450 0.81410 0.73869 0.75958 0.88730 0.74539 0.94198 0.18357 0.12064 0.18581 1.17436 0.81430 0.74932 0.69175 0.95348 0.71523 0.96352 0.20497 0.07903 0.18122 0.49436 0.14534 0.48621 0.17763 0.51398 0.23515 0.50619 0.20760 0.51100 0.24231 0.50003 0.22722 0.49179 0.20690 0.50862 0.21046 0.50912 0.22019 0.51077 0.25492 0.51073 0.25476 0.51214 0.23914 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 Cl O O O O N N N C C C C C C C C C C H H H H H H H H H H H H -0.083250 -0.306339 -0.292146 -0.220566 -0.204212 -0.487117 -0.404890 0.014614 0.359128 0.138981 -0.464137 0.430661 -0.277088 -0.415935 -0.326128 0.293709 -0.551547 -0.527167 0.360296 0.336156 0.250864 0.286206 0.246692 0.272755 0.301314 0.280917 0.270684 0.234313 0.234513 0.248722 0.00000 1.58702213e+00 -3.09833094e+00 2.64955939e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.0338 -7.8752 0.6735 8.8738 -125.4418 -102.4357 -112.3428 25.7793 -5.7083 -0.7963 -12.0351 10.9711 1.0640 25.7793 -5.7083 -0.7963 -128.2778 -115.8871 -16.5485 -19.4943 -11.6511 -29.9662 -58.5038 3.7605 14.6716 6.4540 -8638.3102 -1902.4668 -260.4964 525.1287 -188.9574 112.2140 103.0588 -13.8061 142.1411 -1585.1682 -1323.1882 -392.7371 41.5686 -19.7790 -23.2392 0 -1312.2895796 8.02E-9 5.614E-6 -8.9477818,8.1567303,0.7910515,19.1662843,-4.2440176,-0.5920481 C01 [X(C10H12Cl1N3O4)] 1.5870221 -3.0983309 0.2649559 @ -0.000002468 0.000005230 0.000000691 0.000000104 -0.000001352 -0.000008655 0.000004239 0.000004448 0.000007615 -0.000009497 -0.000004497 0.000004182 0.000005327 0.000011426 0.000002005 0.000004899 0.000001083 -0.000007313 -0.000007033 -0.000015576 0.000004822 0.000003014 -0.000012141 0.000006880 -0.000003274 -0.000001544 0.000000694 0.000005262 0.000000662 -0.000007709 0.000002302 0.000000896 0.000001571 0.000001165 -0.000001893 -0.000000307 -0.000002942 0.000000315 -0.000003531 -0.000001518 -0.000002053 -0.000000140 0.000000260 0.000019556 0.000015860 -0.000008771 0.000003123 0.000003386 0.000002570 -0.000003375 -0.000000403 0.000003835 -0.000000942 -0.000000139 -0.000002915 0.000001459 0.000007337 0.000005159 0.000003123 0.000009775 0.000001056 -0.000001640 -0.000003270 -0.000000246 -0.000002656 -0.000000213 -0.000006585 0.000001045 0.000001669 0.000004996 0.000001365 -0.000006011 0.000001064 -0.000002748 -0.000015332 -0.000001756 -0.000000716 0.000002183 -0.000001495 0.000003187 0.000006704 0.000001546 0.000000185 -0.000008289 0.000000376 -0.000004620 -0.000006736 0.000001330 -0.000001349 -0.000007325 261.5776999999999 AuxInfo=1/0/N:18,14,13,17,15,11,12,9,10,16,1,7,6,8,3,4,5,2/E:(16,17)/CRV:2.3,3.3,6.3,7.3,8.3,9.3,10.3,15.1,16.1,17.1/rA:30ClOO1O1O1NNNC3C3C3C3C3C3CC3CCHHHHHHHHHHHH/rB:;;;;;;s4s5;s6;s2s9;s9;s8s11;s10;s12s13;s7;s3s6s7;s1s15;s2;s11;s6;s13;s14;s15;s15;s7;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2079 CBGUSER 000297761 EM64L-G09RevD.01 21-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C10H12ClN3O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 261.5776999999999 0 1 AuxInfo=1/0/N:18,14,13,17,15,11,12,9,10,16,1,7,6,8,3,4,5,2/E:(16,17)/CRV:2.3,3.3,6.3,7.3,8.3,9.3,10.3,15.1,16.1,17.1/rA:30ClOO1O1O1NNNC3C3C3C3C3C3CC3CCHHHHHHHHHHHH/rB:;;;;;;s4s5;s6;s2s9;s9;s8s11;s10;s12s13;s7;s3s6s7;s1s15;s2;s11;s6;s13;s14;s15;s15;s7;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24662.inp" -scrdir="/scratch/" chk=000297761-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 000297761 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 35 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000120 0.000030 0.107086 0.031031 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.072546e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1368.9729573043 212 492 212 71 71 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 30 30 30 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 261.5776999999999 AuxInfo=1/0/N:18,14,13,17,15,11,12,9,10,16,1,7,6,8,3,4,5,2/E:(16,17)/CRV:2.3,3.3,6.3,7.3,8.3,9.3,10.3,15.1,16.1,17.1/rA:30ClOO1O1O1NNNC3C3C3C3C3C3CC3CCHHHHHHHHHHHH/rB:;;;;;;s4s5;s6;s2s9;s9;s8s11;s10;s12s13;s7;s3s6s7;s1s15;s2;s11;s6;s13;s14;s15;s15;s7;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.770609 0.000000 5.258470 4.934171 0.000000 11.017720 6.389045 6.199081 0.000000 9.567357 6.352361 4.452447 2.280725 0.000000 5.204680 2.614606 2.362072 6.111143 5.144609 0.000000 3.210261 4.583135 2.338132 8.058074 6.616035 2.338711 0.000000 9.800044 5.658189 4.909185 1.295111 1.291127 4.987999 6.823149 0.000000 6.568457 2.377344 2.962453 4.805234 4.177986 1.409207 3.695189 3.774302 0.000000 7.319786 1.402294 4.375002 4.996993 5.007035 2.410102 4.720219 4.260614 1.435815 0.000000 7.429993 3.680166 2.898182 3.648943 2.768410 2.502990 4.435797 2.486264 1.410254 2.452498 0.000000 8.781812 4.178823 4.269309 2.379533 2.381283 3.757704 5.828269 1.479786 2.426485 2.780838 1.413409 0.000000 8.698406 2.493738 5.385763 4.169281 4.801786 3.721301 6.058385 3.770217 2.479274 1.409359 2.850939 2.421390 0.000000 9.366821 3.756675 5.352670 2.760975 3.645235 4.259012 6.537782 2.483515 2.854219 2.438227 2.480694 1.409305 1.408888 0.000000 2.817562 6.045324 2.839630 8.991947 7.288706 3.712897 1.463105 7.713489 4.986579 6.121030 5.491645 6.904933 7.419668 7.769499 0.000000 4.502367 4.002234 1.267894 6.668882 5.243004 1.405780 1.395152 5.428866 2.517995 3.758227 3.065803 4.471499 4.983170 5.282784 2.487369 0.000000 1.904688 6.779186 3.897211 9.913629 8.218661 4.636993 2.492653 8.648536 5.909192 6.961358 6.453138 7.840629 8.267922 8.666237 1.528404 3.542307 0.000000 7.833127 1.467903 6.400581 7.074790 7.428053 4.079986 5.944158 6.562299 3.736311 2.464242 4.913124 5.109850 2.909285 4.317295 7.403768 5.459181 8.062427 0.000000 7.203644 4.552346 2.207467 3.993598 2.449259 2.782212 4.193877 2.707742 2.176256 3.448809 1.091076 2.186878 3.941937 3.465864 5.007548 2.807095 5.990666 5.875151 0.000000 4.932554 2.094080 3.260518 6.852500 6.084283 1.024257 2.489539 5.808515 2.048353 2.471593 3.362419 4.473062 3.879861 4.708728 3.952299 2.106922 4.755484 3.474061 3.777976 0.000000 9.370830 2.778491 6.420175 4.822551 5.768279 4.589756 6.895087 4.648466 3.471610 2.180016 3.944137 3.414362 1.093198 2.167708 8.300925 5.921111 9.105468 2.600643 5.035130 4.560680 0.000000 10.446726 4.674536 6.354685 2.411414 3.963165 5.351108 7.624684 2.679953 3.945766 3.440717 3.457296 2.168681 2.191389 1.092111 8.839250 6.355122 9.729949 5.003971 4.350043 5.783131 2.524568 0.000000 3.001579 6.544301 3.608172 9.695351 7.999761 4.350536 2.122114 8.423578 5.647095 6.717780 6.200205 7.603562 8.035451 8.434682 1.106425 3.224788 2.168750 7.848967 5.736441 4.477619 8.882305 9.505714 0.000000 3.804040 6.424981 2.317151 8.493731 6.620595 3.890658 2.070937 7.199583 4.972061 6.258269 5.188023 6.577616 7.451179 7.598626 1.106802 2.501177 2.156986 7.850941 4.515006 4.384843 8.414136 8.629817 1.791621 0.000000 2.857862 4.246012 3.255003 8.568235 7.323770 2.522572 1.021982 7.385289 3.929173 4.685101 4.920431 6.250570 6.082803 6.766525 2.133473 2.118407 2.808962 5.480706 4.875061 2.238898 6.798024 7.857654 2.537722 2.987144 0.000000 2.435316 6.598179 3.775359 9.471879 7.821044 4.502212 2.757855 8.234688 5.651216 6.694337 6.127911 7.460052 7.935930 8.283330 2.199268 3.498478 1.099223 7.876099 5.680883 4.690077 8.777003 9.318361 3.103663 2.551193 3.108243 0.000000 2.434302 7.857104 4.614603 10.701735 8.879318 5.645361 3.451070 9.422339 6.891527 8.000686 7.328622 8.717433 9.290424 9.620385 2.194275 4.456194 1.099926 9.150257 6.761092 5.812706 10.154822 10.673626 2.504709 2.542700 3.819788 1.817605 0.000000 8.646547 2.128533 6.857047 6.958735 7.504279 4.612360 6.555301 6.562356 4.107674 2.782637 5.147115 5.166918 2.894751 4.242100 8.010638 5.991958 8.813262 1.105730 6.147273 4.102090 2.396891 4.800717 8.375884 8.402907 6.147961 8.694980 9.882224 0.000000 8.328879 2.128429 6.848959 6.961209 7.503424 4.609423 6.545233 6.563060 4.106242 2.782601 5.146430 5.167392 2.896751 4.243816 7.991762 5.984003 8.526987 1.105758 6.146303 4.103785 2.400473 4.803226 8.545910 8.396828 6.121224 8.207378 9.625144 1.812662 0.000000 7.475815 2.052074 6.812024 8.127279 8.343476 4.450053 5.970189 7.550319 4.427940 3.336465 5.720941 6.079928 3.978392 5.380016 7.394090 5.739277 7.959351 1.099273 6.603811 3.642967 3.695388 6.098143 7.757600 7.981255 5.340487 7.844678 9.039000 1.805193 1.805049 0.000000 C10H12ClN3O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 261.5776999999999 AuxInfo=1/0/N:18,14,13,17,15,11,12,9,10,16,1,7,6,8,3,4,5,2/E:(16,17)/CRV:2.3,3.3,6.3,7.3,8.3,9.3,10.3,15.1,16.1,17.1/rA:30ClOO1O1O1NNNC3C3C3C3C3C3CC3CCHHHHHHHHHHHH/rB:;;;;;;s4s5;s6;s2s9;s9;s8s11;s10;s12s13;s7;s3s6s7;s1s15;s2;s11;s6;s13;s14;s15;s15;s7;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5646924 0.1598849 0.1271575 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= 9316 NPrTT= 47384 LenC2= 7837 LenP2D= 25127. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 3.60D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 199 199 199 199 199 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1311.85162289470 -1311.86795532127 -0.016332426573 -1309.48820180566 2.379753515614 -1311.93025073902 -2.442048933362 -1311.98060784866 -0.050357109644 -1312.17259818290 -0.191990334238 -1312.17551230737 -0.002914124469 -1312.26532751307 -0.089815205703 -1312.28793645917 -0.022608946098 -1312.28902063308 -0.001084173910 -1312.28933178336 -0.000311150277 -1312.28939820880 -0.000066425445 -1312.28943154799 -0.000033339193 -1312.28946938332 -0.000037835331 -1312.28949892708 -0.000029543751 -1312.28950263515 -0.000003708074 -1312.28957443900 -0.000071803855 -1312.28957456370 -0.000000124697 -1312.28957461493 -0.000000051227 -1312.28957485004 -0.000000235107 -1312.28957486401 -0.000000013972 -1312.28957486691 -0.000000002901 -1312.28957486749 -0.000000000583 -1312.28957486752 -0.000000000032 -1312.28957486751 0.000000000009 -1312.28957487 25 1.307192145810e+03 -5.824061458414e+03 1.835606780432e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=259882357. IVT= 156334 IEndB= 156334 NGot= 402653184 MDV= 147602520 LenX= 147602520 LenY= 147557135 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= 22578 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 402652668 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=259735102. 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 1.08D-14 1.08D-09 XBig12= 6.16D+02 1.50D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.08D-14 1.08D-09 XBig12= 6.98D+02 9.66D+00. 90 vectors produced by pass 2 Test12= 1.08D-14 1.08D-09 XBig12= 1.22D+00 1.57D-01. 90 vectors produced by pass 3 Test12= 1.08D-14 1.08D-09 XBig12= 1.25D-03 4.11D-03. 74 vectors produced by pass 4 Test12= 1.08D-14 1.08D-09 XBig12= 2.51D-07 5.48D-05. 18 vectors produced by pass 5 Test12= 1.08D-14 1.08D-09 XBig12= 2.17D-11 6.03D-07. 2 vectors produced by pass 6 Test12= 1.08D-14 1.08D-09 XBig12= 3.29D-15 6.76D-09. InvSVY: IOpt=1 It= 1 EMax= 9.77D-15 Solved reduced A of dimension 454 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 170.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 233.485 15.826 199.689 10.936 -1.195 76.825 437.137 37.457 444.286 33.933 -3.539 116.282 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1699.300S 2018-04-21T11:31:51.000+02:00 -100.70126 -18.83406 -18.78666 -18.78576 -18.74469 -14.19777 -14.05418 -14.04116 -10.04575 -9.99877 -9.98250 -9.98056 -9.97265 -9.96634 -9.95959 -9.93726 -9.93326 -9.92536 -9.17993 -7.00539 -6.99244 -6.99188 -1.09514 -1.00898 -0.97616 -0.93929 -0.88309 -0.86213 -0.80860 -0.77987 -0.74048 -0.71316 -0.68804 -0.68197 -0.62492 -0.61490 -0.57929 -0.55859 -0.54817 -0.52893 -0.51184 -0.48676 -0.47012 -0.45693 -0.45569 -0.44840 -0.44637 -0.42640 -0.42315 -0.41889 -0.41171 -0.40088 -0.39791 -0.38951 -0.37944 -0.36768 -0.36168 -0.35121 -0.34037 -0.32048 -0.30944 -0.29360 -0.27240 -0.26719 -0.25511 -0.24444 -0.24029 -0.23225 -0.22918 -0.22392 -0.20549 -0.12462 -0.06019 -0.04491 -0.03709 0.00245 0.00278 0.03862 0.06117 0.06621 0.08571 0.09118 0.09329 0.09659 0.10830 0.11541 0.12774 0.13578 0.14037 0.14142 0.15486 0.15827 0.16670 0.17090 0.17418 0.17960 0.19101 0.20254 0.21141 0.21778 0.22841 0.22970 0.24398 0.26068 0.26233 0.26682 0.27480 0.28124 0.29240 0.29727 0.30615 0.31125 0.31959 0.32451 0.32974 0.33263 0.35304 0.35963 0.37016 0.37681 0.37937 0.38118 0.39176 0.39729 0.40444 0.42160 0.43448 0.47411 0.48096 0.48521 0.49764 0.50219 0.52448 0.52897 0.54067 0.54497 0.56636 0.58673 0.59422 0.61135 0.61477 0.63393 0.63526 0.65161 0.68524 0.68747 0.69055 0.69871 0.70925 0.74143 0.74412 0.76294 0.78230 0.79265 0.79529 0.81479 0.81832 0.83031 0.85835 0.86692 0.89031 0.91548 0.91931 0.93731 0.94549 0.97396 1.00134 1.01919 1.01988 1.03506 1.05674 1.07342 1.08996 1.09896 1.11664 1.12671 1.14021 1.18627 1.19064 1.23911 1.32391 1.34622 1.37724 1.39883 1.42053 1.50098 1.56110 1.69120 1.76329 1.77074 5.88861 5.89979 5.91216 8.62822 22.24283 22.38342 22.46707 22.48386 22.54357 22.56890 22.58248 22.64492 22.68998 22.75866 31.35932 31.45573 31.50311 41.46028 41.52382 41.53837 41.57214 217.49889 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 Cl O O O O N N N C C C C C C C C C C H H H H H H H H H H H H -0.083288 -0.306304 -0.292181 -0.220573 -0.204208 -0.487135 -0.404862 0.014609 0.359269 0.138908 -0.464281 0.430730 -0.277024 -0.416005 -0.326229 0.293759 -0.551416 -0.527139 0.360318 0.336152 0.250842 0.286211 0.246696 0.272757 0.301308 0.280897 0.270678 0.234296 0.234498 0.248721 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl O O O O N N N C C C C C C C C C C -0.083288 -0.306304 -0.292181 -0.220573 -0.204208 -0.150983 -0.103554 0.014609 0.359269 0.138908 -0.103964 0.430730 -0.026183 -0.129794 0.193223 0.293759 0.000158 0.190376 0.00000 1.54377037e+00 3.12555458e+00 1.87698614e-01 2.33484904e+02 1.58264816e+01 1.99688725e+02 1.09357082e+01 -1.19473551e+00 7.68249784e+01 -0.5423 -0.0010 0.0012 0.0017 2.2761 6.1756 14.7979 36.4883 49.8878 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.6693 36.4845 49.8860 64.1654 66.2098 80.8236 89.1970 114.4239 142.2391 164.8488 197.9980 208.7029 236.9128 255.6605 278.3014 301.2261 345.4961 353.0950 364.5571 426.0798 456.5316 485.8911 500.0360 554.1903 558.0771 581.7284 602.8091 616.7562 671.0666 698.0268 711.6243 712.8533 742.2517 748.2271 774.2587 814.1380 852.5262 923.1054 952.7371 960.7403 968.5895 987.8812 989.2709 1040.6229 1073.8894 1116.6949 1126.4098 1134.3913 1153.1761 1169.7568 1199.2706 1210.1768 1219.3282 1242.4076 1256.5451 1277.0291 1298.2726 1364.8614 1367.9249 1404.8636 1431.4692 1440.9463 1446.0045 1448.5799 1467.7567 1470.1245 1482.4959 1494.1908 1523.8218 1601.4828 1610.2936 1643.5367 2977.3907 2995.3408 3053.8101 3067.8221 3073.0232 3135.8756 3156.2065 3166.2061 3193.1173 3199.6064 3504.1891 3541.9979 9.5227 7.4158 11.2426 7.5317 4.2835 4.2236 7.9629 3.7375 5.2067 4.3519 7.6377 1.5453 2.1904 3.6947 6.9112 4.6997 5.0207 6.3591 3.2640 1.7109 3.3269 5.9239 1.9653 5.0935 4.8182 5.3987 4.7212 7.0499 1.2147 5.4781 7.7521 4.6787 7.2984 4.4569 5.4743 1.5214 2.2052 4.6459 1.3432 1.3728 2.4439 5.2388 3.1934 1.9114 2.0342 1.2559 2.6602 1.7101 1.4610 1.3991 1.9877 3.5701 1.9532 1.6669 1.5300 2.7411 1.1850 11.5996 1.3173 3.4846 2.0085 1.1057 1.9389 1.1498 1.0509 1.2509 1.6478 2.0574 3.0317 6.4496 7.7491 4.6416 1.0320 1.0598 1.0958 1.0630 1.1050 1.1011 1.1121 1.0890 1.0955 1.0928 1.0761 1.0774 0.0012 0.0058 0.0165 0.0183 0.0111 0.0163 0.0373 0.0288 0.0621 0.0697 0.1764 0.0397 0.0724 0.1423 0.3154 0.2512 0.3531 0.4671 0.2556 0.1830 0.4085 0.8240 0.2895 0.9217 0.8841 1.0764 1.0108 1.5800 0.3223 1.5726 2.3130 1.4008 2.3691 1.4701 1.9335 0.5941 0.9443 2.3325 0.7184 0.7465 1.3509 3.0122 1.8413 1.2195 1.3822 0.9227 1.9887 1.2966 1.1447 1.1280 1.6844 3.0805 1.7110 1.5160 1.4233 2.6337 1.1768 12.7313 1.4524 4.0520 2.4248 1.3527 2.3886 1.4216 1.3338 1.5928 2.1338 2.7064 4.1476 9.7460 11.8389 7.3871 5.3900 5.6024 6.0212 5.8945 6.1480 6.3794 6.5271 6.4322 6.5807 6.5914 7.7854 7.9636 1.0153 2.0411 0.7515 6.3717 2.8690 1.1623 4.4234 1.7566 14.2447 3.9400 0.9907 0.0208 1.4419 5.0763 3.1710 2.8741 0.0717 3.3878 32.4380 8.2608 3.0895 8.0982 45.5628 3.4156 6.1526 38.7840 0.9211 21.4639 130.4217 21.6414 49.8825 18.6620 11.1063 0.6299 9.9169 39.7535 20.0262 11.5975 0.0187 41.0360 7.6194 42.4643 32.7566 14.1322 63.0906 0.1038 43.0882 23.8298 10.4502 11.9328 85.8732 427.9930 104.8486 212.4040 30.6047 170.6904 49.6738 93.5909 5.0357 81.9104 35.0003 8.3725 67.7415 50.2570 16.6811 95.4009 85.0733 283.1046 769.1200 42.1484 111.9796 125.2231 60.2262 52.5622 6.3126 20.7271 34.3103 15.2731 15.5388 7.8455 3.6260 25.4841 36.7989 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