Gaussian 09 GINC-KIMIK2029 CBGUSER 000266810 EM64L-G09RevD.01 3-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 271.5923999999998 0 1 AuxInfo=1/0/N:18,19,16,17,14,11,12,13,9,8,15,10,1,7,6,4,5,2,3/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.1,17.1,18.1,19.1/rA:26ClO1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;s2s3;s4s5;;s8;s6s8;s8;s10;s7s12;s11s13;s1s9;s9;s15;s16;s17s18;s11;s12;s14;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18197.inp" -scrdir="/scratch/" chk=000266810.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 000266810 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 35 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 4 5 6 7 8 8 8 9 9 10 11 11 12 12 13 14 15 16 16 17 17 18 18 19 15 6 6 7 7 10 13 9 10 11 15 16 12 14 20 13 21 14 22 17 18 23 19 24 19 25 26 1.7235 1.2147 1.2171 1.2183 1.2178 1.4888 1.4826 1.4768 1.4094 1.4095 1.4051 1.4039 1.4018 1.3902 1.0948 1.3976 1.1014 1.4073 1.0982 1.3942 1.398 1.0947 1.3994 1.0908 1.3984 1.0909 1.0912 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 4 4 5 9 9 10 8 8 15 6 6 8 8 8 14 10 10 13 7 7 12 11 11 13 1 1 9 9 9 18 15 15 19 16 16 19 17 17 18 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 17 17 17 18 18 18 19 19 19 3 10 10 5 13 13 10 11 11 15 16 16 8 12 12 14 20 20 13 21 21 12 14 14 13 22 22 9 17 17 18 23 23 19 24 24 19 25 25 18 26 26 125.7851 116.7826 117.4123 125.5221 117.1765 117.301 122.9578 118.567 118.4601 120.1841 121.4132 118.3878 121.8719 116.8228 121.2962 121.0646 119.1006 119.8335 118.7504 120.99 120.2593 119.4894 119.4129 121.0971 119.311 121.1001 119.5882 119.0629 118.9924 121.944 120.2124 119.7186 120.0603 118.8092 120.503 120.6877 120.4036 119.5918 120.0024 120.2402 119.6775 120.0821 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 3 4 4 5 5 10 10 11 11 9 9 11 11 9 9 10 10 8 8 16 16 8 8 15 15 6 6 8 8 8 8 20 20 10 10 21 21 7 7 12 12 1 1 9 9 9 9 23 23 15 15 24 24 16 16 25 25 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 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 16 16 16 16 17 17 17 17 18 18 18 18 10 10 10 10 13 13 13 13 9 9 9 9 10 10 10 10 11 11 11 11 15 15 15 15 16 16 16 16 12 12 12 12 14 14 14 14 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 8 12 8 12 12 14 12 14 15 16 15 16 6 12 6 12 14 20 14 20 1 17 1 17 18 23 18 23 13 21 13 21 13 22 13 22 7 14 7 14 11 22 11 22 19 24 19 24 19 25 19 25 18 26 18 26 17 26 17 26 -128.5752 50.3351 52.954 -128.1357 -178.4356 1.2708 1.7744 -178.5192 116.6929 -64.7315 -61.8698 116.7058 1.5002 -177.3618 -179.9356 1.2024 178.6026 -0.975 -0.0256 -179.6033 -1.1058 179.2041 -179.724 0.5858 -178.7912 2.282 -0.1908 -179.1176 179.3272 -0.9021 -1.7558 178.0149 -0.5569 179.7331 179.0177 -0.6922 -179.1469 1.1517 1.0806 -178.6207 -179.716 -0.0016 -0.0144 179.7 179.7449 -0.3713 -0.5648 179.3191 -0.2097 -179.672 178.7134 -0.7489 0.1471 179.9825 -179.7365 0.0989 0.2337 -179.601 179.6938 -0.1409 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 139 156 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 26 26 26 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8778 NPrTT= 45569 LenC2= 7717 LenP2D= 25439. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 4.15D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Using GEDIIS/GDIIS optimizer. local minimum Step number 26 out of a maximum of 139 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00459 0.00599 0.00642 0.01638 0.01698 0.01790 0.01873 0.02005 0.02045 0.02075 0.02084 0.02102 0.02109 0.02118 0.02126 0.02129 0.02143 0.02189 0.02255 0.02424 0.03612 0.07943 0.09222 0.14327 0.15417 0.15964 0.15991 0.16005 0.16031 0.16034 0.20476 0.20946 0.21423 0.22133 0.22827 0.23623 0.24717 0.24874 0.24919 0.25017 0.25145 0.25432 0.26561 0.30224 0.31217 0.31780 0.33509 0.33878 0.34258 0.34276 0.34358 0.34680 0.34701 0.34739 0.35633 0.39438 0.40815 0.41868 0.42457 0.42727 0.44240 0.45306 0.45801 0.46033 0.46866 0.47445 0.48877 0.51905 0.83200 0.94872 0.96860 1.05374 RFO step: Lambda=-5.55967739D-08. 1 2 0.00085944 0.00000050 0.00000044 0.00000002 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 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 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 3.45040 2.43495 2.43290 2.43823 2.43546 2.82142 2.81012 2.82340 2.69217 2.68620 2.67791 2.68489 2.65779 2.65833 2.06784 2.65593 2.06518 2.66510 2.06537 2.65705 2.66479 2.07029 2.67074 2.06648 2.67006 2.06834 2.06878 2.17537 2.04808 2.05910 2.17425 2.05175 2.05718 2.18776 2.05899 2.03623 2.15542 2.07845 2.04762 2.12157 2.01975 2.14087 2.13298 2.06243 2.08740 2.06107 2.10942 2.11264 2.07471 2.08203 2.12644 2.06821 2.12708 2.08778 2.09317 2.05525 2.13454 2.11711 2.07036 2.09518 2.08051 2.09221 2.11046 2.09297 2.09099 2.09921 2.09330 2.08579 2.10409 -2.70775 0.48051 0.47039 -2.62454 -3.13881 0.00600 0.00370 -3.13467 1.08600 -2.12011 -2.03296 1.04412 0.10661 -3.08492 -3.05735 0.03430 3.10993 -0.00228 -0.01100 -3.12321 -0.01911 3.09955 -3.09724 0.02142 -3.10828 0.06844 -0.02724 -3.13370 3.06260 -0.06724 -0.03176 3.12159 -0.01346 -3.13882 3.09834 -0.02701 -3.13299 0.00529 -0.00317 3.13512 -3.12831 -0.00258 0.01661 -3.14085 3.11653 -0.02201 -0.00260 -3.14114 0.01446 -3.12167 3.12043 -0.01571 -0.01113 3.13364 3.12737 -0.01104 0.00531 -3.13950 3.14141 -0.00339 0.00000 -0.00006 0.00000 -0.00003 -0.00006 -0.00003 -0.00004 -0.00001 -0.00004 0.00000 -0.00003 -0.00005 0.00002 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00005 -0.00006 0.00000 -0.00001 0.00000 0.00001 0.00003 -0.00001 -0.00002 0.00002 -0.00001 0.00000 0.00002 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 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 -0.00001 -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 -0.00002 0.00002 -0.00003 -0.00001 0.00000 -0.00001 0.00004 0.00006 0.00000 -0.00002 -0.00001 0.00000 -0.00001 0.00004 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00007 -0.00007 0.00000 0.00003 -0.00002 -0.00001 -0.00003 0.00003 -0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00003 0.00000 0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00003 0.00000 0.00002 -0.00001 -0.00002 0.00003 -0.00003 0.00006 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00002 -0.00002 0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00053 -0.00062 -0.00058 -0.00067 0.00016 0.00014 0.00001 -0.00002 0.00043 0.00057 0.00050 0.00065 -0.00004 0.00005 -0.00012 -0.00002 -0.00003 -0.00003 0.00004 0.00004 0.00008 0.00003 -0.00007 -0.00011 -0.00005 0.00004 0.00009 0.00018 0.00009 0.00005 0.00000 -0.00004 -0.00003 -0.00003 -0.00003 -0.00003 -0.00002 0.00001 0.00002 0.00005 0.00004 0.00004 0.00001 0.00001 0.00001 0.00001 0.00006 0.00006 -0.00002 -0.00002 -0.00011 -0.00011 0.00002 0.00000 0.00002 0.00000 -0.00004 -0.00002 -0.00004 -0.00002 -0.00003 -0.00005 0.00003 0.00001 -0.00008 0.00009 0.00000 -0.00001 -0.00013 0.00008 -0.00008 -0.00008 0.00011 -0.00007 0.00000 -0.00008 0.00000 0.00001 0.00001 0.00002 -0.00006 0.00002 -0.00005 0.00000 0.00003 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00030 -0.00030 0.00000 -0.00015 0.00009 0.00004 0.00009 -0.00006 -0.00003 0.00004 -0.00009 0.00004 0.00001 -0.00017 0.00016 0.00001 -0.00005 0.00003 -0.00005 0.00010 -0.00005 0.00005 -0.00005 -0.00001 -0.00002 -0.00002 0.00005 -0.00002 -0.00007 0.00009 0.00001 0.00003 -0.00004 -0.00001 0.00008 -0.00007 -0.00109 -0.00116 -0.00090 -0.00097 0.00000 -0.00006 0.00004 -0.00002 0.00058 0.00017 0.00063 0.00022 -0.00034 -0.00026 -0.00040 -0.00032 0.00020 0.00011 0.00025 0.00015 -0.00031 -0.00037 0.00010 0.00003 0.00041 0.00028 0.00002 -0.00011 0.00029 0.00023 0.00021 0.00015 -0.00007 0.00006 0.00002 0.00016 -0.00009 -0.00003 -0.00003 0.00003 0.00002 -0.00011 -0.00004 -0.00018 -0.00011 -0.00013 -0.00005 -0.00007 -0.00006 0.00004 0.00007 0.00017 0.00002 -0.00011 0.00004 -0.00009 0.00003 0.00017 -0.00006 0.00008 -0.00005 -0.00003 0.00000 -0.00001 -0.00009 0.00008 0.00003 0.00004 -0.00013 0.00007 -0.00008 -0.00008 0.00010 -0.00003 0.00000 -0.00009 0.00000 0.00001 0.00000 0.00002 -0.00004 0.00002 -0.00004 0.00000 0.00003 0.00000 0.00000 0.00007 -0.00007 0.00000 0.00004 -0.00003 -0.00001 0.00027 -0.00026 -0.00001 -0.00015 0.00007 0.00007 0.00009 -0.00008 0.00000 0.00004 -0.00008 0.00004 -0.00001 -0.00014 0.00016 -0.00001 -0.00004 0.00006 -0.00006 0.00008 -0.00002 0.00002 0.00001 -0.00003 -0.00002 -0.00002 0.00004 -0.00001 -0.00006 0.00007 -0.00001 0.00005 -0.00004 0.00001 0.00006 -0.00006 -0.00162 -0.00179 -0.00147 -0.00164 0.00017 0.00008 0.00005 -0.00004 0.00101 0.00075 0.00113 0.00087 -0.00039 -0.00021 -0.00051 -0.00034 0.00018 0.00008 0.00029 0.00019 -0.00023 -0.00033 0.00003 -0.00008 0.00037 0.00033 0.00011 0.00007 0.00038 0.00027 0.00021 0.00011 -0.00011 0.00003 -0.00001 0.00012 -0.00010 -0.00001 0.00000 0.00009 0.00006 -0.00008 -0.00004 -0.00017 -0.00010 -0.00012 0.00000 -0.00001 -0.00008 0.00002 -0.00004 0.00006 0.00004 -0.00011 0.00006 -0.00010 0.00000 0.00015 -0.00010 0.00006 3.45035 2.43492 2.43290 2.43823 2.43538 2.82150 2.81016 2.82344 2.69205 2.68626 2.67783 2.68481 2.65789 2.65829 2.06784 2.65584 2.06518 2.66510 2.06537 2.65708 2.66476 2.07031 2.67070 2.06648 2.67010 2.06834 2.06878 2.17544 2.04800 2.05910 2.17429 2.05172 2.05717 2.18803 2.05873 2.03622 2.15526 2.07852 2.04768 2.12166 2.01967 2.14087 2.13302 2.06235 2.08744 2.06105 2.10927 2.11280 2.07470 2.08198 2.12650 2.06815 2.12717 2.08776 2.09319 2.05527 2.13452 2.11709 2.07033 2.09523 2.08050 2.09215 2.11053 2.09296 2.09104 2.09918 2.09331 2.08584 2.10403 -2.70937 0.47872 0.46891 -2.62618 -3.13865 0.00608 0.00375 -3.13471 1.08701 -2.11936 -2.03182 1.04499 0.10622 -3.08513 -3.05787 0.03396 3.11011 -0.00220 -0.01072 -3.12302 -0.01933 3.09922 -3.09721 0.02134 -3.10791 0.06877 -0.02713 -3.13363 3.06298 -0.06696 -0.03155 3.12169 -0.01357 -3.13879 3.09833 -0.02689 -3.13309 0.00528 -0.00317 3.13520 -3.12825 -0.00265 0.01657 -3.14101 3.11643 -0.02213 -0.00260 -3.14116 0.01439 -3.12165 3.12039 -0.01565 -0.01110 3.13353 3.12743 -0.01114 0.00530 -3.13935 3.14132 -0.00334 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000063 0.000015 0.003770 0.000859 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.001384e-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 1 2 3 4 5 6 7 8 8 8 9 9 10 11 11 12 12 13 14 15 16 16 17 17 18 18 19 15 6 6 7 7 10 13 9 10 11 15 16 12 14 20 13 21 14 22 17 18 23 19 24 19 25 26 1.8259 1.2885 1.2874 1.2903 1.2888 1.493 1.4871 1.4941 1.4246 1.4215 1.4171 1.4208 1.4064 1.4067 1.0943 1.4055 1.0928 1.4103 1.0929 1.4061 1.4101 1.0955 1.4133 1.0935 1.4129 1.0945 1.0948 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 2 2 3 4 4 5 9 9 10 8 8 15 6 6 8 8 8 14 10 10 13 7 7 12 11 11 13 1 1 9 9 9 18 15 15 19 16 16 19 17 17 18 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 17 17 17 18 18 18 19 19 19 3 10 10 5 13 13 10 11 11 15 16 16 8 12 12 14 20 20 13 21 21 12 14 14 13 22 22 9 17 17 18 23 23 19 24 24 19 25 25 18 26 26 124.6397 117.3461 117.9777 124.5753 117.5567 117.868 125.3495 117.9714 116.6673 123.4962 119.0861 117.3198 121.5573 115.7229 122.6629 122.211 118.1685 119.5993 118.0904 120.8607 121.0453 118.8722 119.2913 121.8362 118.4996 121.8728 119.6211 119.9297 117.7574 122.3004 121.3013 118.6228 120.0452 119.2046 119.8746 120.9205 119.9185 119.8047 120.276 119.9373 119.5067 120.5557 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 2 2 3 3 4 4 5 5 10 10 11 11 9 9 11 11 9 9 10 10 8 8 16 16 8 8 15 15 6 6 8 8 8 8 20 20 10 10 21 21 7 7 12 12 1 1 9 9 9 9 23 23 15 15 24 24 16 16 25 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 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 16 16 16 16 17 17 17 17 18 18 18 10 10 10 10 13 13 13 13 9 9 9 9 10 10 10 10 11 11 11 11 15 15 15 15 16 16 16 16 12 12 12 12 14 14 14 14 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 8 12 8 12 12 14 12 14 15 16 15 16 6 12 6 12 14 20 14 20 1 17 1 17 18 23 18 23 13 21 13 21 13 22 13 22 7 14 7 14 11 22 11 22 19 24 19 24 19 25 19 25 18 26 18 26 17 26 17 -155.1426 27.531 26.9512 -150.3753 -179.8408 0.3439 0.2121 -179.6031 62.2233 -121.4732 -116.4799 59.8236 6.1082 -176.7529 -175.1734 1.9654 178.1861 -0.1306 -0.6303 -178.947 -1.0947 177.5913 -177.4588 1.2271 -178.0913 3.9215 -1.5606 -179.5478 175.4743 -3.8525 -1.8195 178.8537 -0.7714 -179.8411 177.522 -1.5477 -179.507 0.3034 -0.1815 179.6289 -179.2389 -0.1476 0.9516 -179.9572 178.5639 -1.2611 -0.1492 -179.9742 0.8286 -178.8587 178.7875 -0.8998 -0.6379 179.5444 179.1852 -0.6325 0.304 -179.8802 179.9898 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 271.5923999999998 AuxInfo=1/0/N:18,19,16,17,14,11,12,13,9,8,15,10,1,7,6,4,5,2,3/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.1,17.1,18.1,19.1/rA:26ClO1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;s2s3;s4s5;;s8;s6s8;s8;s10;s7s12;s11s13;s1s9;s9;s15;s16;s17s18;s11;s12;s14;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.114452 0.000000 5.196285 2.164668 0.000000 6.504480 6.325871 6.869429 0.000000 6.932842 5.071906 5.949211 2.165942 0.000000 4.678257 1.214738 1.217053 6.015299 5.029034 0.000000 6.130940 5.197730 5.841160 1.218326 1.217765 4.949602 0.000000 2.993772 3.458041 2.974002 4.962057 4.970183 2.533607 4.289108 0.000000 2.701371 3.949613 3.005650 6.400352 6.428134 2.999258 5.764730 1.476789 0.000000 3.968457 2.306978 2.316536 4.717530 4.132393 1.488846 3.767915 1.409427 2.536152 0.000000 3.101894 4.632183 4.312548 4.122738 4.723277 3.806441 3.768024 1.409517 2.481610 2.422117 0.000000 4.801190 2.851572 3.404875 3.567541 2.732649 2.462794 2.488240 2.450371 3.819090 1.401836 2.809749 0.000000 4.852442 4.197211 4.603684 2.309176 2.310225 3.750001 1.482572 2.806549 4.282377 2.408987 2.414253 1.397613 0.000000 4.111314 4.938441 4.981107 2.733950 3.576462 4.286919 2.495538 2.437548 3.770219 2.798943 1.390204 2.442427 1.407279 0.000000 1.723478 4.714419 4.138792 7.076447 7.284364 4.009742 6.551747 2.498354 1.405098 3.587027 3.123105 4.778620 5.107966 4.431713 0.000000 3.997856 4.337392 2.717072 7.331442 7.203714 3.265608 6.636583 2.512576 1.403899 3.236765 3.551058 4.565027 5.180408 4.777642 2.412663 0.000000 2.691347 5.649024 4.860635 8.454263 8.652820 4.975655 7.935987 3.791300 2.447636 4.818303 4.436033 6.089370 6.482721 5.781733 1.394170 2.810714 0.000000 4.499055 5.335111 3.711962 8.666830 8.583344 4.390505 8.003877 3.790845 2.429147 4.556442 4.739466 5.918865 6.536143 6.046011 2.775583 1.398043 2.425913 0.000000 3.988231 5.914068 4.675126 9.163204 9.226437 5.127148 8.573678 4.288700 2.812208 5.206483 5.098955 6.567005 7.092145 6.469441 2.404698 2.426680 1.399446 1.398376 0.000000 2.927593 5.556673 5.060141 4.791882 5.690948 4.693287 4.648860 2.164826 2.670018 3.413552 1.094844 3.904499 3.409211 2.155397 2.978701 3.699350 4.135520 4.672849 4.853747 0.000000 5.704670 2.688953 3.641579 3.910231 2.431167 2.668646 2.703873 3.451175 4.716258 2.183613 3.910944 1.101396 2.172043 3.439309 5.680888 5.337257 6.944865 6.663481 7.364429 5.005602 0.000000 4.665985 6.010443 6.060828 2.420775 3.905276 5.384687 2.698695 3.438167 4.652639 3.897050 2.171651 3.430243 2.170902 1.098240 5.169204 5.661880 6.473625 6.869206 7.219268 2.502191 4.335132 0.000000 4.867217 4.229253 2.293990 7.158332 6.874687 3.063767 6.404610 2.734251 2.166378 3.127574 3.769814 4.335373 5.025351 4.802758 3.408595 1.094738 3.905320 2.164777 3.417834 4.091062 5.004898 5.712327 0.000000 2.840515 6.416445 5.843408 9.084115 9.377538 5.867153 8.631004 4.660649 3.433496 5.688581 5.161622 6.896766 7.218346 6.461168 2.162734 3.901494 1.090811 3.418141 2.169441 4.760725 7.749864 7.066510 4.996070 0.000000 5.589942 5.924710 4.081544 9.443054 9.272323 4.972851 8.750934 4.666833 3.414648 5.297959 5.628452 6.635503 7.312195 6.886410 3.866467 2.156575 3.413781 1.090889 2.161269 5.582091 7.305104 7.710795 2.485141 4.319560 0.000000 4.850138 6.835006 5.572983 10.243291 10.313849 6.101433 9.664296 5.379888 3.903390 6.275031 6.162169 7.645043 8.182984 7.540132 3.395247 3.414693 2.159007 2.162370 1.091194 5.849693 8.419302 8.260018 4.317151 2.496440 2.490812 0.000000 0.6149232 0.2261683 0.1896428 -14.24480 -14.24004 -9.99931 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 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AuxInfo=1/0/N:18,19,16,17,14,11,12,13,9,8,15,10,1,7,6,4,5,2,3/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.1,17.1,18.1,19.1/rA:26ClO1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;s2s3;s4s5;;s8;s6s8;s8;s10;s7s12;s11s13;s1s9;s9;s15;s16;s17s18;s11;s12;s14;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.866508 0.000000 3.540999 2.281148 0.000000 7.255666 6.313875 7.093064 0.000000 6.859786 4.861505 6.203190 2.283215 0.000000 3.338684 1.288520 1.287434 6.081520 5.040785 0.000000 6.424180 5.075020 6.021741 1.290257 1.288792 4.943762 0.000000 3.170654 3.649225 2.895868 5.053286 5.056605 2.546587 4.324682 0.000000 2.814939 4.279635 2.829035 6.498672 6.533926 3.073770 5.816008 1.494080 0.000000 3.373173 2.378421 2.385400 4.788305 4.175018 1.493034 3.771864 1.424637 2.593228 0.000000 4.151968 4.785502 4.275389 4.180996 4.800522 3.813286 3.782543 1.421474 2.499022 2.422381 0.000000 4.411020 2.758334 3.568326 3.642916 2.769630 2.455605 2.490978 2.484031 3.880602 1.406442 2.823288 0.000000 5.132987 4.155542 4.738432 2.377258 2.379915 3.748282 1.487053 2.837646 4.329351 2.411410 2.420974 1.405457 0.000000 5.051901 5.011384 5.045150 2.775300 3.652270 4.301191 2.500482 2.476131 3.813947 2.811958 1.406727 2.460770 1.410308 0.000000 1.825873 4.417374 3.105402 7.439288 7.317219 3.416243 6.699088 2.564635 1.417089 3.328554 3.599448 4.641087 5.244250 4.845695 0.000000 4.119420 5.382003 3.565208 7.178628 7.424068 4.106489 6.622817 2.512915 1.420781 3.667747 3.111511 4.876793 5.169041 4.457627 2.423811 0.000000 2.775266 5.552003 3.973864 8.779728 8.714656 4.577461 8.079228 3.857685 2.472761 4.672624 4.794710 6.019111 6.613688 6.119026 1.406053 2.821590 0.000000 4.629603 6.349202 4.338113 8.560202 8.806159 5.112970 8.016777 3.820198 2.467578 4.919301 4.436498 6.203131 6.554074 5.814720 2.804513 1.410148 2.446814 0.000000 4.098389 6.421295 4.510786 9.278716 9.380306 5.308633 8.660634 4.345978 2.853101 5.328805 5.134000 6.686940 7.175733 6.528837 2.431786 2.443859 1.413294 1.412937 0.000000 4.523927 5.750263 4.972739 4.840366 5.771313 4.702057 4.664149 2.164839 2.662561 3.413240 1.094252 3.917163 3.415087 2.167233 3.716015 2.923099 4.693012 4.088371 4.845574 0.000000 4.957653 2.441611 3.854880 3.991202 2.450598 2.647582 2.711892 3.471801 4.769093 2.179275 3.916134 1.092847 2.180333 3.451970 5.397168 5.789501 6.754187 7.073077 7.489227 5.009963 0.000000 5.949586 6.073289 6.118925 2.434567 3.978909 5.393031 2.700416 3.472259 4.688935 3.904686 2.190230 3.441441 2.169610 1.092949 5.720917 5.177539 6.928443 6.484968 7.258826 2.524563 4.342368 0.000000 4.984037 5.692549 3.961856 6.775964 7.159348 4.411867 6.309777 2.695046 2.170284 3.798863 2.971115 4.814567 4.937452 4.166308 3.416209 1.095549 3.917034 2.176176 3.437300 2.767025 5.746064 4.787156 0.000000 2.879682 5.977391 4.609453 9.539833 9.383828 5.171783 8.810361 4.732046 3.455228 5.408955 5.683692 6.721818 7.378094 6.954479 2.168996 3.914982 1.093536 3.443911 2.186668 5.605035 7.377480 7.765642 5.010431 0.000000 5.724103 7.254516 5.158935 9.189822 9.543463 5.999849 8.718493 4.685217 3.453962 5.790552 5.151307 7.020187 7.292523 6.484874 3.899004 2.172741 3.440632 1.094519 2.180306 4.700127 7.897121 7.064368 2.502742 4.353589 0.000000 4.947616 7.366677 5.417434 10.357847 10.472786 6.295670 9.754006 5.440714 3.947807 6.403809 6.199032 7.771369 8.269596 7.599753 3.422658 3.439621 2.172547 2.183484 1.094753 5.843073 8.553492 8.297651 4.347125 2.514464 2.521305 0.000000 0.6440991 0.2132778 0.1889642 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= 204 204 204 204 204 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8778 NPrTT= 45569 LenC2= 7697 LenP2D= 25318. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 4.37D-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= 205 205 205 205 206 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1330.04241415574 -1329.94185132753 0.100562828208 -1330.47378151591 -0.531930188384 -1330.33297107327 0.140810442645 -1330.51024506315 -0.177273989885 -1330.57185232539 -0.061607262237 -1330.57164547209 0.000206853302 -1330.57282835246 -0.001182880372 -1330.57312265439 -0.000294301925 -1330.57313777365 -0.000015119262 -1330.57314137524 -0.000003601589 -1330.57314033682 0.000001038419 -1330.57314159577 -0.000001258952 -1330.57314167180 -0.000000076032 -1330.57314188716 -0.000000215356 -1330.57314189635 -0.000000009196 -1330.57314189701 -0.000000000660 -1330.57314189723 -0.000000000222 -1330.57314189726 -0.000000000029 -1330.57314189730 -0.000000000032 -1330.57314190 20 1.326902873943e+03 -6.111484534204e+03 1.961788600440e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882001. IVT= 155978 IEndB= 155978 NGot= 939524096 MDV= 684473788 LenX= 684473788 LenY= 684428403 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. 1.78268024e+00 1.22539601e+00 4.30477139e-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 17 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 -0.018824923 0.012985798 -0.043811412 -0.027386666 -0.072400471 -0.064989827 0.060996226 -0.010376970 0.074384056 -0.041568602 0.086962921 -0.013592662 -0.045603630 -0.086491207 0.008512000 -0.033718658 0.068490742 -0.009966096 0.071275062 -0.001262396 0.004419005 0.007306673 -0.002008751 0.005471314 -0.002503647 -0.002402582 0.002497769 -0.009220817 0.009322018 -0.000431642 0.001872543 0.004412459 -0.000382550 -0.007256178 -0.014258905 0.000408188 0.013621377 0.002136099 0.000511036 -0.013545456 0.010481490 -0.001392095 0.013369341 -0.005166799 0.022548318 -0.000454045 -0.003286805 0.011503047 0.007387311 0.001964448 -0.004482490 0.004915814 -0.002609991 0.010594384 0.011208798 0.000571891 -0.000508790 -0.000198975 -0.001483676 0.000627104 0.002061027 0.004239110 -0.000457958 0.000703797 -0.003323696 0.000623320 0.001479884 0.003140041 -0.001779010 0.000282850 0.000729144 -0.002088441 0.001154645 -0.000573783 0.002157188 0.002646249 0.000209871 -0.000373755 0.086962921 0.026427046 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1330.60887530378 -1330.60890316886 -0.000027865076 -1330.60890290394 0.000000264924 -1330.60890297570 -0.000000071760 -1330.60890342192 -0.000000446222 -1330.60890350982 -0.000000087897 -1330.60890351026 -0.000000000444 -1330.60890351094 -0.000000000685 -1330.60890351097 -0.000000000024 -1330.60890351099 -0.000000000026 -1330.60890351 10 1.325441272522e+03 -6.078675796303e+03 1.946513443188e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882001. IVT= 155978 IEndB= 155978 NGot= 939524096 MDV= 684473788 LenX= 684473788 LenY= 684428403 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. (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 -100.724048 -18.820812 -18.820661 -18.820083 -18.819263 -14.231807 -14.230481 -10.009149 -10.005662 -9.992880 -9.988325 -9.972357 -9.969855 -9.964701 -9.964100 -9.943022 -9.942003 -9.940559 -9.937369 -9.203053 -7.028770 -7.015131 -7.014717 -1.130807 -1.130180 -0.976001 -0.975106 -0.861770 -0.834763 -0.789039 -0.783033 -0.762679 -0.721786 -0.694167 -0.678838 -0.663138 -0.601570 -0.582771 -0.573073 -0.547585 -0.523046 -0.501004 -0.498584 -0.489755 -0.486744 -0.479161 -0.465041 -0.457806 -0.449245 -0.442502 -0.437825 -0.427480 -0.407305 -0.397405 -0.385956 -0.378640 -0.367289 -0.347550 -0.343698 -0.311160 -0.300606 -0.293721 -0.287133 -0.286352 -0.284830 -0.277931 -0.272973 -0.258741 -0.257738 -0.252169 -0.240370 -0.161588 -0.153826 -0.089404 -0.083936 -0.068107 -0.058195 -0.035978 0.021832 0.046043 0.057261 0.064358 0.088461 0.090448 0.107554 0.114000 0.116518 0.121568 0.128558 0.131507 0.136209 0.149357 0.168557 0.180603 0.186191 0.192044 0.198600 0.213186 0.217519 0.231683 0.236926 0.247296 0.255955 0.267362 0.277081 0.279845 0.287047 0.296612 0.299269 0.309446 0.326296 0.329287 0.331335 0.340502 0.343461 0.350705 0.352978 0.358915 0.365301 0.370273 0.376713 0.390379 0.395206 0.403034 0.415486 0.421020 0.427190 0.436436 0.442707 0.468565 0.475374 0.493143 0.510860 0.516916 0.520744 0.532426 0.542161 0.548335 0.558905 0.571876 0.579296 0.586336 0.595618 0.598614 0.606955 0.628272 0.642272 0.653634 0.663777 0.675954 0.678395 0.701056 0.714519 0.726446 0.735685 0.768653 0.774173 0.793577 0.800964 0.825807 0.828450 0.852607 0.886422 0.893495 0.894235 0.909708 0.941846 0.950915 0.961333 0.985322 1.006571 1.028656 1.073420 1.086634 1.107274 1.152451 1.163165 1.174381 1.209956 1.251295 1.274057 1.340169 1.381314 1.408965 1.446053 1.530878 1.572068 1.708915 1.735923 5.876450 5.893565 5.929468 8.839252 22.201879 22.392053 22.497868 22.531898 22.535546 22.555998 22.624448 22.632899 22.650687 22.658635 22.729732 22.747600 31.309277 31.336815 41.428891 41.441920 41.525403 41.539700 217.748119 137.016818 29.116586 29.116761 29.116430 29.116593 22.046740 22.046764 15.953397 15.953994 15.955273 15.953730 15.952430 15.953844 15.953872 15.953716 15.954549 15.954582 15.955977 15.955737 21.398192 20.479236 20.497408 20.497568 2.499510 2.501575 2.818138 2.821383 1.598778 1.837298 2.041922 2.152506 1.729140 1.732623 1.986602 2.054551 1.919433 1.610880 1.582365 1.716580 2.239932 1.963457 1.665674 1.725852 1.711399 1.955151 1.890572 1.585974 2.484883 1.592123 1.953828 1.371341 1.487174 1.574113 1.508772 1.191234 1.423325 1.220035 1.547734 1.519979 1.758568 1.615920 1.541961 2.247625 2.449213 2.201097 2.339348 2.267494 2.226175 2.214967 1.952512 1.789727 2.357792 2.571649 1.654603 1.792278 1.541110 1.788130 2.673399 2.862261 1.979775 3.339941 1.794906 1.587886 1.634013 1.271139 1.352628 1.829698 1.422479 1.951123 1.930051 1.934343 2.092605 1.286830 2.499903 2.135473 1.525714 1.637311 1.987849 2.067510 1.351959 1.411156 1.896419 1.508543 1.368608 1.356185 2.114923 1.511866 1.735749 1.687985 1.702325 2.010276 1.759993 1.646957 1.949945 2.042266 1.647500 2.472078 1.838180 1.678566 1.719651 1.905494 1.742768 1.632998 2.113090 2.241633 2.188200 2.139334 2.039429 1.776914 2.084800 2.358757 1.839879 2.412176 2.328982 2.528562 2.182174 2.259874 2.786771 2.690175 2.663883 2.315613 2.732449 2.253873 2.198851 2.743404 1.957558 2.481168 2.596906 2.539508 2.840214 2.547013 2.492703 2.500608 2.652253 2.665941 2.589637 2.400068 2.427578 2.818383 2.527588 2.424633 2.480508 2.755083 2.780003 2.767389 2.699667 2.910114 2.850424 2.900208 2.999095 3.015926 3.058064 2.946882 2.961663 3.013487 2.759576 2.795479 3.078902 3.174873 2.741555 2.971774 3.801474 3.742003 3.191448 3.002862 4.863333 4.951587 5.340567 5.364105 16.514701 16.578042 16.511521 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74384 1.22400 0.97492 1.00970 1.08975 0.93546 1.79970 1.80139 1.78626 0.22732 0.22764 0.22859 0.88671 0.90323 0.71343 0.88719 0.94692 0.65101 1.13278 0.85879 0.99397 0.93166 1.16609 1.13014 0.98455 0.35695 0.32495 0.29916 1.13278 0.85878 0.99399 0.93688 0.91624 1.31747 1.04568 0.21354 0.42573 0.33353 1.13277 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0.76970 0.91083 0.07574 0.23352 0.15034 1.17438 0.81407 0.75514 0.52068 0.90109 0.77609 0.93805 0.00563 0.21557 0.11106 1.17440 0.81415 0.75564 0.52561 0.91385 0.76671 0.92787 0.01191 0.23335 0.10727 1.17443 0.81415 0.75787 0.54059 0.94676 0.75667 0.89625 0.13967 0.22093 -0.02821 0.51160 0.21773 0.49644 0.17195 0.50457 0.19937 0.51407 0.23511 0.51036 0.22744 0.51422 0.24677 0.51395 0.24442 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 Cl O O O O N N C C C C C C C C C C C C H H H H H H H -0.037057 -0.179050 -0.174618 -0.194649 -0.187108 0.011477 0.024592 0.238887 0.456346 0.276374 -0.315228 -0.503074 0.420627 -0.390854 -0.312031 -0.365002 -0.211754 -0.230765 -0.219108 0.270675 0.331607 0.296056 0.250826 0.262191 0.239017 0.241625 0.00000 1.92277283e+00 1.67548463e+00 9.69421273e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.8872 4.2587 2.4640 6.9349 -123.5412 -123.3853 -111.8164 6.3375 1.0395 0.6516 -3.9603 -3.8043 7.7646 6.3375 1.0395 0.6516 202.9728 50.6374 66.3157 -21.9070 4.8457 22.0217 -4.4262 11.6304 32.3848 12.8748 -5573.8994 -1265.8791 -865.5725 161.6569 81.3645 5.8169 -194.4203 103.2538 -157.5907 -1163.3277 -951.1691 -355.5508 -45.9335 17.7879 14.7036 0 -1330.6089035 5.725E-9 2.38E-5 -2.94437,-2.8284005,5.7727705,4.7117483,0.7728382,0.4844241 C01 [X(C12H7Cl1N2O4)] 1.9227728 1.6754846 0.9694213 @ 0.000002366 -0.000001165 -0.000006454 0.000004651 0.000041603 0.000050734 -0.000002424 0.000018250 0.000014895 0.000019278 -0.000025488 -0.000011567 0.000031417 0.000052810 0.000018581 -0.000026290 -0.000039657 -0.000059020 -0.000012118 -0.000030519 -0.000003407 -0.000018237 -0.000065217 -0.000009777 0.000041641 0.000035856 0.000045420 0.000063165 -0.000010587 0.000012943 0.000001857 -0.000008035 -0.000025800 -0.000036391 0.000050998 0.000015181 -0.000026825 -0.000015223 -0.000010135 0.000000976 0.000017246 0.000019335 -0.000016880 -0.000009597 0.000032322 -0.000009381 -0.000012572 -0.000056548 -0.000006317 -0.000001174 -0.000000226 -0.000008310 0.000014816 0.000001239 -0.000002125 0.000006800 -0.000017268 0.000005838 0.000002815 -0.000010545 0.000008221 -0.000016328 0.000005333 -0.000001918 0.000002084 -0.000008676 -0.000004907 0.000000468 0.000005554 -0.000009145 -0.000005315 -0.000003797 0.000004479 0.000002331 -0.000005827 -0.000002620 -0.000005200 0.000007511 271.5923999999998 AuxInfo=1/0/N:18,19,16,17,14,11,12,13,9,8,15,10,1,7,6,4,5,2,3/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.1,17.1,18.1,19.1/rA:26ClO1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;s2s3;s4s5;;s8;s6s8;s8;s10;s7s12;s11s13;s1s9;s9;s15;s16;s17s18;s11;s12;s14;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000266810 EM64L-G09RevD.01 3-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C12H7ClN2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 271.5923999999998 0 1 AuxInfo=1/0/N:18,19,16,17,14,11,12,13,9,8,15,10,1,7,6,4,5,2,3/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.1,17.1,18.1,19.1/rA:26ClO1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;s2s3;s4s5;;s8;s6s8;s8;s10;s7s12;s11s13;s1s9;s9;s15;s16;s17s18;s11;s12;s14;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19338.inp" -scrdir="/scratch/" chk=000266810-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 000266810 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 35 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000091 0.000033 0.014685 0.005109 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.081442e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1476.1122166139 212 496 212 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 26 26 26 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 0 271.5923999999998 AuxInfo=1/0/N:18,19,16,17,14,11,12,13,9,8,15,10,1,7,6,4,5,2,3/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.1,17.1,18.1,19.1/rA:26ClO1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;s2s3;s4s5;;s8;s6s8;s8;s10;s7s12;s11s13;s1s9;s9;s15;s16;s17s18;s11;s12;s14;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.866507 0.000000 3.540999 2.281148 0.000000 7.255666 6.313875 7.093063 0.000000 6.859787 4.861505 6.203190 2.283215 0.000000 3.338684 1.288521 1.287433 6.081519 5.040784 0.000000 6.424180 5.075021 6.021741 1.290256 1.288793 4.943762 0.000000 3.170654 3.649225 2.895867 5.053286 5.056606 2.546587 4.324682 0.000000 2.814939 4.279635 2.829035 6.498673 6.533926 3.073770 5.816008 1.494080 0.000000 3.373173 2.378421 2.385399 4.788305 4.175018 1.493033 3.771864 1.424637 2.593229 0.000000 4.151968 4.785502 4.275389 4.180995 4.800522 3.813286 3.782542 1.421475 2.499023 2.422382 0.000000 4.411020 2.758334 3.568325 3.642915 2.769630 2.455605 2.490978 2.484031 3.880603 1.406442 2.823288 0.000000 5.132987 4.155542 4.738432 2.377257 2.379915 3.748282 1.487052 2.837646 4.329352 2.411411 2.420974 1.405457 0.000000 5.051901 5.011384 5.045150 2.775300 3.652270 4.301191 2.500481 2.476131 3.813948 2.811958 1.406727 2.460770 1.410308 0.000000 1.825873 4.417373 3.105402 7.439287 7.317219 3.416242 6.699087 2.564634 1.417088 3.328553 3.599448 4.641086 5.244250 4.845694 0.000000 4.119420 5.382003 3.565208 7.178628 7.424068 4.106489 6.622816 2.512914 1.420780 3.667746 3.111511 4.876793 5.169041 4.457627 2.423811 0.000000 2.775266 5.552002 3.973864 8.779728 8.714656 4.577461 8.079228 3.857685 2.472761 4.672624 4.794710 6.019111 6.613689 6.119026 1.406053 2.821590 0.000000 4.629602 6.349201 4.338113 8.560202 8.806160 5.112970 8.016777 3.820198 2.467577 4.919300 4.436498 6.203131 6.554075 5.814720 2.804513 1.410149 2.446814 0.000000 4.098389 6.421295 4.510786 9.278716 9.380306 5.308633 8.660634 4.345978 2.853101 5.328805 5.134001 6.686941 7.175734 6.528837 2.431786 2.443860 1.413295 1.412936 0.000000 4.523927 5.750263 4.972740 4.840366 5.771313 4.702057 4.664148 2.164839 2.662561 3.413241 1.094252 3.917163 3.415088 2.167233 3.716015 2.923098 4.693013 4.088372 4.845574 0.000000 4.957653 2.441612 3.854880 3.991201 2.450598 2.647582 2.711892 3.471801 4.769093 2.179275 3.916134 1.092848 2.180333 3.451970 5.397167 5.789501 6.754187 7.073077 7.489227 5.009963 0.000000 5.949586 6.073289 6.118924 2.434567 3.978909 5.393030 2.700415 3.472259 4.688934 3.904685 2.190229 3.441441 2.169610 1.092948 5.720916 5.177538 6.928443 6.484968 7.258826 2.524563 4.342367 0.000000 4.984037 5.692549 3.961857 6.775963 7.159347 4.411867 6.309777 2.695045 2.170284 3.798862 2.971115 4.814566 4.937452 4.166307 3.416208 1.095549 3.917034 2.176177 3.437300 2.767024 5.746064 4.787156 0.000000 2.879681 5.977390 4.609453 9.539832 9.383827 5.171783 8.810360 4.732046 3.455228 5.408954 5.683692 6.721817 7.378094 6.954479 2.168996 3.914982 1.093536 3.443910 2.186668 5.605035 7.377479 7.765642 5.010431 0.000000 5.724103 7.254516 5.158935 9.189822 9.543464 5.999850 8.718492 4.685217 3.453961 5.790552 5.151307 7.020187 7.292523 6.484874 3.899004 2.172742 3.440632 1.094520 2.180306 4.700127 7.897121 7.064367 2.502743 4.353589 0.000000 4.947616 7.366677 5.417434 10.357847 10.472786 6.295670 9.754006 5.440713 3.947807 6.403809 6.199032 7.771369 8.269597 7.599753 3.422658 3.439621 2.172548 2.183483 1.094752 5.843073 8.553492 8.297651 4.347125 2.514464 2.521305 0.000000 C12H7ClN2O4 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 0 271.5923999999998 AuxInfo=1/0/N:18,19,16,17,14,11,12,13,9,8,15,10,1,7,6,4,5,2,3/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.1,17.1,18.1,19.1/rA:26ClO1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;s2s3;s4s5;;s8;s6s8;s8;s10;s7s12;s11s13;s1s9;s9;s15;s16;s17s18;s11;s12;s14;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6440992 0.2132778 0.1889642 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8778 NPrTT= 45569 LenC2= 7697 LenP2D= 25318. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 4.37D-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= 205 205 205 206 206 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1330.04659321094 -1329.65931505453 0.387278156410 -1330.42293843334 -0.763623378818 -1330.13312193010 0.289816503243 -1330.45975797022 -0.326636040116 -1330.60412088562 -0.144362915402 -1330.60118745899 0.002933426632 -1330.59141944010 0.009768018891 -1330.60776136204 -0.016341921948 -1330.60881877086 -0.001057408815 -1330.60883209677 -0.000013325915 -1330.60883300860 -0.000000911823 -1330.60888980044 -0.000056791839 -1330.60888910761 0.000000692827 -1330.60888970364 -0.000000596030 -1330.60888999990 -0.000000296257 -1330.60889014348 -0.000000143580 -1330.60889014799 -0.000000004520 -1330.60889014811 -0.000000000115 -1330.60889014832 -0.000000000208 -1330.60889014833 -0.000000000008 -1330.60889015 21 1.325441348070e+03 -6.078676052847e+03 1.946513598015e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=259882345. IVT= 156322 IEndB= 156322 NGot= 939524096 MDV= 684473444 LenX= 684473444 LenY= 684428059 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 939523620 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=259734022. 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 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 1.24D-14 1.23D-09 XBig12= 7.84D+02 9.10D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 1.24D-14 1.23D-09 XBig12= 7.11D+02 9.86D+00. 78 vectors produced by pass 2 Test12= 1.24D-14 1.23D-09 XBig12= 1.71D+00 1.28D-01. 78 vectors produced by pass 3 Test12= 1.24D-14 1.23D-09 XBig12= 3.23D-03 5.34D-03. 74 vectors produced by pass 4 Test12= 1.24D-14 1.23D-09 XBig12= 1.10D-06 1.14D-04. 23 vectors produced by pass 5 Test12= 1.24D-14 1.23D-09 XBig12= 1.02D-10 8.18D-07. 3 vectors produced by pass 6 Test12= 1.24D-14 1.23D-09 XBig12= 1.49D-14 1.81D-08. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 412 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 177.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 265.614 -9.514 165.729 -14.444 9.202 102.139 529.126 -43.091 430.468 -54.462 21.332 202.346 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1759.600S Sat Mar 3 14:03:38 2018 -100.72405 -18.82081 -18.82066 -18.82008 -18.81927 -14.23181 -14.23048 -10.00914 -10.00566 -9.99288 -9.98832 -9.97235 -9.96985 -9.96470 -9.96410 -9.94302 -9.94200 -9.94055 -9.93736 -9.20306 -7.02878 -7.01513 -7.01472 -1.13081 -1.13018 -0.97600 -0.97511 -0.86177 -0.83476 -0.78904 -0.78303 -0.76268 -0.72179 -0.69417 -0.67884 -0.66314 -0.60157 -0.58277 -0.57307 -0.54758 -0.52304 -0.50100 -0.49858 -0.48975 -0.48674 -0.47916 -0.46504 -0.45780 -0.44924 -0.44250 -0.43782 -0.42748 -0.40731 -0.39740 -0.38595 -0.37864 -0.36728 -0.34755 -0.34370 -0.31116 -0.30060 -0.29372 -0.28713 -0.28635 -0.28483 -0.27793 -0.27297 -0.25874 -0.25774 -0.25217 -0.24037 -0.16159 -0.15383 -0.08941 -0.08393 -0.06811 -0.05819 -0.03597 0.02183 0.04604 0.05726 0.06436 0.08848 0.09045 0.10756 0.11400 0.11652 0.12157 0.12856 0.13151 0.13621 0.14936 0.16857 0.18060 0.18621 0.19208 0.19861 0.21320 0.21752 0.23169 0.23693 0.24730 0.25601 0.26735 0.27713 0.27986 0.28705 0.29660 0.29927 0.30944 0.32630 0.32926 0.33134 0.34051 0.34346 0.35072 0.35299 0.35898 0.36530 0.37029 0.37673 0.39039 0.39522 0.40303 0.41548 0.42103 0.42719 0.43644 0.44270 0.46855 0.47538 0.49314 0.51085 0.51692 0.52074 0.53243 0.54216 0.54832 0.55891 0.57188 0.57929 0.58633 0.59562 0.59860 0.60696 0.62826 0.64226 0.65363 0.66376 0.67594 0.67840 0.70106 0.71452 0.72643 0.73567 0.76864 0.77416 0.79357 0.80095 0.82579 0.82845 0.85264 0.88641 0.89348 0.89424 0.90971 0.94185 0.95092 0.96135 0.98530 1.00660 1.02866 1.07345 1.08664 1.10733 1.15244 1.16315 1.17437 1.20994 1.25131 1.27409 1.34017 1.38129 1.40896 1.44607 1.53088 1.57209 1.70894 1.73593 5.87641 5.89353 5.92940 8.83922 22.20188 22.39206 22.49787 22.53190 22.53555 22.55600 22.62445 22.63290 22.65069 22.65864 22.72973 22.74760 31.30928 31.33682 41.42889 41.44192 41.52540 41.53970 217.74811 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 Cl O O O O N N C C C C C C C C C C C C H H H H H H H -0.037005 -0.179068 -0.174633 -0.194639 -0.187115 0.011470 0.024606 0.238825 0.456330 0.276536 -0.315226 -0.503217 0.420576 -0.390683 -0.312193 -0.364983 -0.211720 -0.230727 -0.219092 0.270703 0.331608 0.296030 0.250823 0.262190 0.239001 0.241603 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 19 Cl O O O O N N C C C C C C C C C C C C -0.037005 -0.179068 -0.174633 -0.194639 -0.187115 0.011470 0.024606 0.238825 0.456330 0.276536 -0.044523 -0.171609 0.420576 -0.094653 -0.312193 -0.114161 0.050470 0.008274 0.022511 0.00000 1.85753962e+00 -1.99834868e+00 1.17285695e-02 2.65613693e+02 -9.51400463e+00 1.65729266e+02 -1.44439927e+01 9.20186861e+00 1.02139027e+02 -6.1564 -5.4529 -0.0003 0.0015 0.0020 1.2214 32.7515 43.2708 56.2588 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 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 32.6945 43.2546 56.2507 58.4992 82.9990 127.8398 141.3030 150.3065 152.5970 216.0308 245.2422 276.4410 317.0443 343.3860 360.1250 407.1428 414.5875 446.9358 468.4331 500.4143 530.2219 544.0548 591.5933 630.1547 649.2141 666.6769 679.2025 712.3409 726.1910 738.5085 750.8881 758.8338 766.6409 857.6074 866.9036 872.9702 952.1979 957.2571 987.7176 990.1409 994.5740 1024.2851 1048.4599 1075.7315 1108.3045 1126.6957 1141.9373 1175.8004 1206.5322 1218.7207 1243.9411 1261.2051 1288.2356 1353.5957 1365.6165 1377.5690 1391.4790 1414.1320 1422.0847 1450.9717 1486.3676 1567.8081 1584.2770 1603.5501 1607.8913 3138.5168 3150.1921 3160.6666 3166.6491 3179.9257 3188.3603 3190.5948 10.8967 9.0602 11.5654 9.8563 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