Gaussian 09 GINC-KIMIK2070 CBGUSER 000157126 EM64L-G09RevD.01 31-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 245.57499999999987 0 1 AuxInfo=1/0/N:17,14,15,12,13,9,10,16,7,8,11,1,6,5,3,4,2/E:(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,14.1,15.1,16.1/rA:27ClOO1O1O1NC3C3C3CC3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;s3s4;;s6;s7s8;s2s8;s1s7;s7;s11;s12;s13s14;s2s5;s16;s9;s10;s10;s12;s13;s14;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21240.inp" -scrdir="/scratch/" chk=000157126.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000157126 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 35 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 2 3 4 5 6 7 7 7 8 8 9 10 10 11 12 12 13 13 14 14 15 16 17 17 17 11 10 16 6 6 16 8 9 11 12 9 10 18 19 20 13 14 21 15 22 15 23 24 17 25 26 27 1.7292 1.4218 1.3674 1.2353 1.2351 1.2236 1.43 1.4584 1.395 1.3948 1.3453 1.4886 1.0886 1.0963 1.0974 1.3949 1.3949 1.0877 1.395 1.0871 1.3947 1.0861 1.0861 1.4987 1.0929 1.0929 1.0938 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 3 3 4 9 9 11 6 6 9 7 7 8 2 2 2 8 8 19 1 1 7 7 7 14 11 11 15 12 12 15 13 13 14 2 2 5 16 16 16 25 25 26 2 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 16 4 8 8 11 12 12 9 10 10 8 18 18 8 19 20 19 20 20 7 13 13 14 21 21 15 22 22 15 23 23 14 24 24 5 17 17 25 26 27 26 27 27 115.8014 126.1381 116.9235 116.9384 122.2139 117.791 119.9951 114.228 113.8764 131.8316 124.9001 112.3948 122.7043 109.4665 108.5991 110.1775 110.4149 110.6873 107.4537 121.9036 118.0981 119.9983 120.0032 121.0554 118.9414 120.0047 120.9588 119.0365 120.0047 120.0118 119.9835 119.9939 120.0121 119.994 126.0574 109.8922 124.0504 109.8026 109.7941 109.3875 110.6416 108.5859 108.5973 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 16 10 10 3 3 4 4 11 11 12 12 9 9 12 12 9 9 11 11 6 6 10 10 6 6 6 9 9 9 1 1 7 7 7 7 21 21 11 11 22 22 12 12 23 23 2 2 2 5 5 5 2 2 2 2 2 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 16 16 10 10 10 16 16 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 9 9 9 9 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 17 17 8 19 20 5 17 9 10 9 10 8 18 8 18 1 13 1 13 14 21 14 21 7 18 7 18 2 19 20 2 19 20 15 22 15 22 15 23 15 23 14 24 14 24 13 24 13 24 25 26 27 25 26 27 -179.9999 -59.3829 58.0571 0.0007 179.9703 -29.9985 147.4417 150.0323 -32.5275 -89.217 91.1016 90.7891 -88.8924 0.0096 -179.9964 -179.9966 -0.0026 179.9922 0.0211 -0.0019 -179.9729 176.8639 -3.4861 0.0059 179.6559 -56.8909 -176.3965 64.7457 119.9758 0.4702 -118.3876 -179.9985 0.0009 0.0073 -179.9934 0.0016 -179.9934 179.9733 -0.0218 -0.0076 179.9955 179.9931 -0.0038 0.0032 -180.0 179.9982 -0.0049 60.8077 -61.049 179.875 -119.2219 118.9214 -0.1547 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 133 162 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8001 NPrTT= 40856 LenC2= 7132 LenP2D= 23209. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 7.51D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Using GEDIIS/GDIIS optimizer. local minimum Step number 27 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00046 0.00212 0.00351 0.00703 0.01322 0.01688 0.01938 0.02134 0.02156 0.02158 0.02159 0.02161 0.02163 0.02179 0.02210 0.02381 0.02495 0.03376 0.04754 0.05971 0.07294 0.07340 0.07597 0.09874 0.11205 0.13834 0.15068 0.15843 0.16002 0.16003 0.16004 0.16031 0.16358 0.16659 0.18940 0.21278 0.22011 0.22629 0.23234 0.24137 0.24988 0.25111 0.25520 0.25640 0.26004 0.28020 0.28231 0.29693 0.31448 0.33214 0.33311 0.34096 0.34463 0.34487 0.34640 0.34851 0.35030 0.35155 0.35264 0.35300 0.35504 0.35962 0.38410 0.42234 0.43134 0.45731 0.46142 0.46693 0.47530 0.48298 0.49596 0.58143 0.79195 0.88935 0.93117 RFO step: Lambda=-3.48343417D-09. 1 2 3 0.00108303 0.00000162 0.00000000 0.00000157 0.00000002 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 A43 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 3.44541 2.81674 2.66880 2.43836 2.44167 2.35788 2.82506 2.77615 2.69157 2.69932 2.58213 2.83971 2.07581 2.08022 2.08893 2.65592 2.66138 2.06866 2.67118 2.06648 2.67238 2.06827 2.06869 2.85215 2.08874 2.08155 2.07815 2.02211 2.16373 2.08249 2.03687 2.10738 2.13746 2.03631 2.03183 1.99914 2.25172 2.22151 2.04208 2.01959 1.87558 1.86756 1.88999 1.92446 1.98000 1.92194 2.08698 2.05515 2.14082 2.12021 2.07565 2.08547 2.07934 2.09384 2.11001 2.09546 2.09034 2.09727 2.09384 2.08614 2.10314 2.14561 1.91794 2.21957 1.89849 1.93671 1.91723 1.87946 1.89949 1.93143 2.35631 -1.86012 0.21120 0.11564 -3.01432 -0.17546 2.93542 2.95179 -0.22052 -2.55606 0.58991 0.65631 -2.48090 0.05983 -3.10520 3.13460 -0.03043 3.09721 0.02145 0.02369 -3.05207 -3.04418 0.09309 0.13338 -3.01254 -1.03946 -3.06911 1.04917 2.06673 0.03708 -2.12783 3.13449 -0.00704 0.01592 -3.12561 -0.00300 -3.12893 3.07240 -0.05353 0.00636 3.13558 -3.13529 -0.00608 -0.01263 3.14147 3.11325 -0.01584 1.38244 -0.68204 -2.82336 -1.74690 2.47181 0.33049 -0.00001 0.00002 -0.00001 0.00001 0.00001 0.00002 0.00001 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 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 0.00000 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 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00004 0.00004 -0.00001 0.00001 0.00001 -0.00001 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 0.00000 -0.00002 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 -0.00002 0.00002 0.00016 -0.00013 -0.00002 -0.00002 0.00017 -0.00014 0.00026 0.00027 0.00028 -0.00027 -0.00049 0.00013 0.00008 0.00013 0.00009 0.00010 0.00009 0.00010 0.00008 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00006 -0.00004 0.00000 0.00001 -0.00017 -0.00019 -0.00018 -0.00022 -0.00024 -0.00023 0.00000 0.00000 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 -0.00323 -0.00323 -0.00295 -0.00347 -0.00346 -0.00318 -0.00005 0.00006 -0.00004 0.00000 0.00001 0.00002 0.00003 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00002 0.00002 0.00000 -0.00003 -0.00002 -0.00003 0.00001 0.00003 0.00002 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00000 -0.00003 -0.00001 0.00001 0.00000 -0.00004 0.00004 0.00001 0.00007 0.00006 0.00006 0.00009 0.00007 0.00001 0.00002 0.00002 0.00003 0.00006 0.00006 0.00004 0.00005 0.00001 0.00000 0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00003 -0.00003 0.00004 0.00008 0.00001 0.00005 0.00009 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00030 -0.00024 -0.00026 -0.00032 -0.00027 -0.00028 -0.00005 0.00006 -0.00003 0.00000 0.00000 0.00001 0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00003 0.00005 -0.00002 0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00002 0.00002 0.00000 -0.00003 -0.00001 -0.00002 0.00001 0.00002 0.00002 0.00000 0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00015 -0.00012 -0.00002 -0.00006 0.00021 -0.00013 0.00033 0.00033 0.00034 -0.00018 -0.00042 0.00014 0.00010 0.00016 0.00012 0.00016 0.00015 0.00014 0.00013 0.00000 0.00000 0.00002 0.00001 0.00000 -0.00002 -0.00001 -0.00004 -0.00008 -0.00007 -0.00003 -0.00002 -0.00013 -0.00011 -0.00016 -0.00017 -0.00015 -0.00021 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00003 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00002 0.00001 -0.00354 -0.00348 -0.00321 -0.00379 -0.00373 -0.00347 3.44536 2.81679 2.66877 2.43836 2.44167 2.35789 2.82509 2.77616 2.69157 2.69931 2.58213 2.83969 2.07581 2.08022 2.08892 2.65593 2.66138 2.06866 2.67118 2.06648 2.67237 2.06827 2.06869 2.85216 2.08871 2.08160 2.07813 2.02212 2.16374 2.08249 2.03687 2.10737 2.13745 2.03633 2.03182 1.99913 2.25173 2.22149 2.04209 2.01959 1.87555 1.86755 1.88997 1.92448 1.98002 1.92196 2.08698 2.05517 2.14081 2.12020 2.07565 2.08547 2.07934 2.09383 2.11001 2.09546 2.09035 2.09727 2.09384 2.08614 2.10314 2.14564 1.91792 2.21956 1.89864 1.93659 1.91721 1.87940 1.89970 1.93130 2.35665 -1.85980 0.21154 0.11546 -3.01474 -0.17532 2.93552 2.95194 -0.22040 -2.55590 0.59006 0.65645 -2.48077 0.05983 -3.10520 3.13461 -0.03041 3.09721 0.02143 0.02368 -3.05211 -3.04425 0.09302 0.13335 -3.01257 -1.03959 -3.06922 1.04901 2.06656 0.03692 -2.12804 3.13448 -0.00705 0.01592 -3.12561 -0.00299 -3.12894 3.07243 -0.05352 0.00636 3.13558 -3.13530 -0.00608 -0.01262 3.14147 3.11327 -0.01583 1.37890 -0.68551 -2.82657 -1.75069 2.46808 0.32702 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000004 0.006183 0.001083 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.097382e-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 2 3 4 5 6 7 7 7 8 8 9 10 10 11 12 12 13 13 14 14 15 16 17 17 17 11 10 16 6 6 16 8 9 11 12 9 10 18 19 20 13 14 21 15 22 15 23 24 17 25 26 27 1.8232 1.4906 1.4123 1.2903 1.2921 1.2477 1.495 1.4691 1.4243 1.4284 1.3664 1.5027 1.0985 1.1008 1.1054 1.4055 1.4083 1.0947 1.4135 1.0935 1.4142 1.0945 1.0947 1.5093 1.1053 1.1015 1.0997 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 3 3 4 9 9 11 6 6 9 7 7 8 2 2 2 8 8 19 1 1 7 7 7 14 11 11 15 12 12 15 13 13 14 2 2 5 16 16 16 25 25 26 2 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 16 4 8 8 11 12 12 9 10 10 8 18 18 8 19 20 19 20 20 7 13 13 14 21 21 15 22 22 15 23 23 14 24 24 5 17 17 25 26 27 26 27 27 115.8582 123.9726 119.3177 116.7043 120.7438 122.4676 116.6721 116.4152 114.5424 129.014 127.2831 117.0024 115.714 107.4628 107.0032 108.2885 110.2636 113.4456 110.1189 119.5751 117.7517 122.6602 121.4788 118.9262 119.4885 119.1373 119.9681 120.8946 120.0612 119.7678 120.1649 119.9679 119.5272 120.501 122.9346 109.8897 127.1719 108.7755 110.9653 109.849 107.6853 108.8328 110.6628 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 16 16 10 10 3 3 4 4 11 11 12 12 9 9 12 12 9 9 11 11 6 6 10 10 6 6 6 9 9 9 1 1 7 7 7 7 21 21 11 11 22 22 12 12 23 23 2 2 2 5 5 2 2 2 2 2 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 16 10 10 10 16 16 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 9 9 9 9 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 17 8 19 20 5 17 9 10 9 10 8 18 8 18 1 13 1 13 14 21 14 21 7 18 7 18 2 19 20 2 19 20 15 22 15 22 15 23 15 23 14 24 14 24 13 24 13 24 25 26 27 25 26 135.0068 -106.5773 12.101 6.6255 -172.708 -10.0529 168.1872 169.125 -12.6349 -146.4517 33.7992 37.6037 -142.1454 3.4279 -177.9146 179.5993 -1.7433 177.4571 1.2289 1.3574 -174.8709 -174.4184 5.3334 7.642 -172.6061 -59.5566 -175.847 60.113 118.4148 2.1244 -121.9156 179.593 -0.4035 0.9124 -179.0841 -0.1716 -179.2748 176.0358 -3.0673 0.3647 179.6555 -179.6389 -0.3481 -0.7235 179.9927 178.3761 -0.9078 79.2079 -39.0779 -161.7664 -100.0901 141.6241 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 245.57499999999987 AuxInfo=1/0/N:17,14,15,12,13,9,10,16,7,8,11,1,6,5,3,4,2/E:(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,14.1,15.1,16.1/rA:27ClOO1O1O1NC3C3C3CC3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;s3s4;;s6;s7s8;s2s8;s1s7;s7;s11;s12;s13s14;s2s5;s16;s9;s10;s10;s12;s13;s14;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.256790 0.000000 4.478478 3.723621 0.000000 5.658282 2.960163 2.202489 0.000000 5.837658 2.310133 5.908903 4.639056 0.000000 4.566204 2.837178 1.235251 1.235145 4.852171 0.000000 2.735953 4.157091 4.039207 4.708996 5.459535 3.728231 0.000000 3.678863 2.376509 2.273886 2.273978 4.187828 1.430038 2.486277 0.000000 3.095085 3.510223 2.614682 3.393823 5.232285 2.331038 1.458352 1.345284 0.000000 4.162033 1.421756 3.508663 2.693867 2.722020 2.446237 3.173654 1.488562 2.587811 0.000000 1.729163 4.471883 4.754173 5.630093 5.718888 4.588184 1.394952 3.377208 2.498321 3.839392 0.000000 4.024613 5.035909 5.008428 5.358539 5.934461 4.557801 1.394828 3.326046 2.443189 3.815528 2.415960 0.000000 2.684709 5.549098 6.136570 6.910788 6.404323 5.922496 2.416040 4.637860 3.768071 4.888265 1.394874 2.789664 0.000000 4.518312 6.013009 6.335654 6.691518 6.597651 5.899080 2.416052 4.600839 3.731828 4.869661 2.789740 1.394943 2.415880 0.000000 3.990140 6.234842 6.813788 7.368814 6.813857 6.476950 2.789895 5.137295 4.247532 5.327535 2.416127 2.415994 1.394962 1.394741 0.000000 5.177971 1.367392 5.057832 4.004995 1.223638 4.124985 5.175296 3.640871 4.745491 2.362943 5.365941 5.909374 6.240144 6.713280 6.861378 0.000000 5.718009 2.347390 5.650345 4.784242 2.407660 4.926224 6.295003 4.709682 5.790793 3.669165 6.290776 7.191133 7.183712 7.984082 7.980828 1.498652 0.000000 3.474392 4.369112 2.359958 3.688647 6.241942 2.550873 2.126396 2.139487 1.088612 3.558685 3.049407 2.975798 4.290637 4.238696 4.769065 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2.167847 3.432944 5.087492 6.460800 3.722970 2.211203 2.980428 0.000000 2.878820 7.213846 7.097588 8.223337 9.078828 7.076360 3.465135 5.891225 4.684256 6.463019 2.169458 3.919214 1.093533 3.445359 2.186601 8.552392 9.404794 4.856811 5.807698 7.300889 5.012049 0.000000 5.721419 6.179030 7.330605 7.330580 7.002134 6.658203 3.460983 5.236386 4.708209 4.998358 3.898544 2.170689 3.441149 1.094482 2.180188 7.072411 8.358662 5.546966 4.094428 5.274126 2.491118 4.353490 0.000000 4.945177 7.462504 8.140089 8.713634 8.825359 7.773954 3.957324 6.373455 5.425371 6.494132 3.421779 3.439734 2.172937 2.183963 1.094703 8.597062 9.670740 5.978390 5.596472 7.086403 4.339819 2.514568 2.519793 0.000000 7.982599 2.799963 5.142270 3.601922 3.050750 4.310397 6.881340 4.696110 5.895501 4.120347 7.841497 7.287987 8.959882 8.478139 9.243133 2.138590 1.105315 6.345402 4.871744 4.283915 6.897221 9.742947 8.963040 10.214627 0.000000 7.554024 2.526604 5.829452 4.585201 3.272795 4.942283 6.488028 4.810191 5.822238 4.001718 7.299995 6.816315 8.241644 7.815947 8.471779 2.163556 1.101509 6.433497 4.377845 4.432631 6.576039 8.966517 8.282173 9.351615 1.781791 0.000000 8.992626 3.320769 6.589102 4.812009 2.657909 5.565333 7.552545 5.606233 6.821437 4.588149 8.565641 7.662399 9.506632 8.697773 9.562230 2.148128 1.099711 7.481068 5.084532 4.582360 7.180867 10.334408 8.999670 10.437528 1.793278 1.810406 0.000000 0.6374926 0.2234569 0.1913069 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= 194 194 194 194 195 MxSgAt= 27 MxSgA2= 27. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8001 NPrTT= 40856 LenC2= 6991 LenP2D= 22724. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 7.87D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 190 190 190 190 190 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1239.24949336499 -1238.63885715804 0.610636206942 -1237.07755910787 1.561298050171 -1239.46300845795 -2.385449350074 -1239.59871117060 -0.135702712652 -1239.52777822249 0.070932948106 -1239.66694988493 -0.139171662439 -1239.69669575038 -0.029745865451 -1239.69744274815 -0.000746997764 -1239.69765885671 -0.000216108563 -1239.69766756942 -0.000008712705 -1239.69767026345 -0.000002694030 -1239.69770203055 -0.000031767108 -1239.69769019031 0.000011840239 -1239.69770355539 -0.000013365075 -1239.69770414324 -0.000000587853 -1239.69770456213 -0.000000418888 -1239.69770459739 -0.000000035261 -1239.69770460731 -0.000000009919 -1239.69770460785 -0.000000000543 -1239.69770460795 -0.000000000098 -1239.69770460796 -0.000000000012 -1239.69770461 22 1.236302188735e+03 -5.505006385669e+03 1.734527602444e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153343. IVT= 138592 IEndB= 138592 NGot= 402653184 MDV= 208440042 LenX= 208440042 LenY= 208400397 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.68441631e+00 -7.36484652e-01 2.02323961e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 17 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.022048654 0.002493109 -0.034696782 0.007853280 0.011718410 -0.022602881 -0.006756869 0.053128829 -0.052542825 0.063567592 0.005229742 0.042151176 -0.015181699 -0.014180670 0.037397853 -0.017243163 -0.016901691 0.003843129 0.009849149 -0.000334607 0.005898089 -0.013946491 -0.014362580 -0.004593810 -0.007515419 -0.004259415 -0.003317162 -0.030924106 0.000242138 0.024859601 -0.018918866 -0.006435381 0.018710806 -0.008572268 -0.000975444 0.011747923 -0.007833170 -0.008609592 -0.006068289 -0.006656885 0.000332176 0.011360933 -0.007493229 -0.005748690 0.001290039 0.026291282 -0.006531747 -0.028793426 0.003997406 -0.005229955 -0.000235176 0.009730859 0.008434738 -0.002181744 -0.006443174 -0.001875402 0.002819348 0.002925771 0.001002436 0.004654162 0.003984299 0.004027361 0.001801099 0.000653778 -0.002012513 -0.005475795 -0.002802028 -0.000100244 0.005389554 -0.004489229 -0.003929424 -0.000302777 0.002973083 0.005596842 -0.005116778 -0.000509143 0.002803951 -0.007778910 0.001410587 -0.003522376 0.001782642 0.063567592 0.016509053 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1239.73314629265 -1239.73324060433 -0.000094311673 -1239.73325550839 -0.000014904061 -1239.73322431835 0.000031190033 -1239.73325504363 -0.000030725279 -1239.73325672493 -0.000001681298 -1239.73325726618 -0.000000541248 -1239.73325728283 -0.000000016646 -1239.73325728348 -0.000000000658 -1239.73325728356 -0.000000000079 -1239.73325728355 0.000000000017 -1239.73325728 11 1.234910428690e+03 -5.415691651688e+03 1.690886348503e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153343. IVT= 138592 IEndB= 138592 NGot= 402653184 MDV= 208440042 LenX= 208440042 LenY= 208400397 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= 19701 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 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 -100.727199 -18.814446 -18.804432 -18.803461 -18.769106 -14.213637 -10.037748 -9.997520 -9.989323 -9.981371 -9.967561 -9.960110 -9.949757 -9.947883 -9.947563 -9.943033 -9.911086 -9.206153 -7.031915 -7.018325 -7.017679 -1.113283 -1.014024 -0.958225 -0.939304 -0.843094 -0.798836 -0.786010 -0.733454 -0.704838 -0.698563 -0.656050 -0.651589 -0.590164 -0.568118 -0.532197 -0.515269 -0.495388 -0.490170 -0.470061 -0.460656 -0.453017 -0.442282 -0.439307 -0.431646 -0.419723 -0.412021 -0.407085 -0.400773 -0.382099 -0.375678 -0.363097 -0.354349 -0.345689 -0.335423 -0.322362 -0.315337 -0.301211 -0.290227 -0.276047 -0.265361 -0.257788 -0.257476 -0.245991 -0.242036 -0.234381 -0.147425 -0.088167 -0.075602 -0.051131 -0.039665 -0.033305 0.037583 0.053382 0.076046 0.084721 0.094002 0.104764 0.108385 0.114899 0.121779 0.131059 0.136043 0.144071 0.149462 0.158988 0.169731 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5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 0.74384 1.22400 0.97490 1.00979 1.09184 0.93029 1.80312 1.79887 1.78530 0.22709 0.22781 0.22867 0.93000 0.87150 0.70124 0.94865 0.89800 0.62844 1.13245 0.85923 0.95437 0.90250 1.02566 1.19737 1.17931 0.20324 0.42333 0.38593 1.13276 0.85882 0.99114 0.93225 1.31395 0.99563 0.97727 0.43115 0.28073 0.29351 1.13276 0.85882 0.99098 0.93914 0.95920 1.26008 1.06535 0.23534 0.41310 0.34096 1.13255 0.85915 0.97799 0.85708 1.25592 1.06075 1.05790 0.43620 0.38829 0.21499 1.15968 0.83047 0.89619 0.64788 0.97655 0.97437 0.95323 0.15200 0.18298 0.19256 1.17434 0.81390 0.75414 0.41557 0.88472 0.82760 0.89783 -0.10930 0.10901 -0.25554 1.17444 0.81395 0.76825 0.35134 0.86472 0.82358 0.85617 -0.09399 -0.07242 0.12384 1.17439 0.81390 0.75359 0.63355 0.91150 0.89671 0.79724 0.01289 0.16703 0.20888 1.17432 0.81410 0.73765 0.70210 0.85130 0.86994 0.89850 0.10948 0.12529 0.12761 1.17450 0.81381 0.74426 0.72449 0.92888 0.82672 0.77218 0.12829 0.19665 -0.00066 1.17440 0.81398 0.75489 0.56102 0.91016 0.79158 0.90300 0.15136 0.18646 0.11213 1.17438 0.81407 0.75424 0.53077 0.89400 0.80075 0.92180 0.09124 0.15563 0.09523 1.17440 0.81414 0.75514 0.53056 0.88462 0.80063 0.92491 0.01808 0.20655 0.13933 1.17443 0.81414 0.75887 0.53771 0.91457 0.79374 0.88835 0.14141 0.20189 -0.00935 1.17472 0.81403 0.81814 0.21635 0.80589 0.73225 0.87514 0.06714 0.13496 0.04686 1.17416 0.81434 0.72778 0.71536 0.90433 0.93296 0.91123 0.17839 0.20991 0.18139 0.49937 0.20537 0.51257 0.23274 0.49912 0.22203 0.51549 0.22433 0.51037 0.22557 0.51392 0.24248 0.51371 0.24136 0.50030 0.23688 0.50408 0.24741 0.50481 0.24990 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 Cl O O O O N C C C C C C C C C C C H H H H H H H H H H -0.023348 -0.263398 -0.207207 -0.195744 -0.240824 0.034096 0.487734 0.390119 -0.369671 -0.410299 -0.309119 -0.358999 -0.232098 -0.248352 -0.215758 0.314515 -0.749840 0.295259 0.254699 0.278850 0.260183 0.264060 0.243601 0.244933 0.262818 0.248507 0.245283 0.00000 -2.06434771e+00 -1.36629304e+00 2.49270051e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.2470 -3.4728 0.6336 6.3240 -95.1204 -111.1237 -108.5250 -3.1122 -10.8873 4.4886 9.8026 -6.2006 -3.6020 -3.1122 -10.8873 4.4886 -8.0765 -46.7029 68.7291 11.5360 -70.1139 -15.1511 -5.7651 -6.9591 27.8961 23.0498 -4524.3468 -1205.4374 -1118.7065 185.2944 -467.2054 72.6045 282.4521 -404.9377 256.9160 -1027.5680 -1078.2301 -395.8949 119.3318 -128.9745 97.8308 0 -1239.7332573 7.587E-9 8.493E-6 7.2879952,-4.6100295,-2.6779657,-2.3138439,-8.0944049,3.3371907 C01 [X(C11H10Cl1N1O4)] -2.0643477 -1.366293 0.2492701 @ -0.000000791 -0.000001178 0.000015055 0.000024414 -0.000010996 -0.000003151 0.000001125 0.000005872 -0.000000826 0.000008880 -0.000002538 0.000004704 0.000005133 -0.000010269 0.000016457 -0.000003433 0.000003199 -0.000000399 -0.000003952 -0.000004197 0.000004497 -0.000006341 -0.000020295 0.000006367 -0.000002835 0.000008416 -0.000001009 -0.000015571 0.000016885 0.000017326 0.000001572 0.000008571 -0.000016497 0.000004483 0.000002803 -0.000000215 -0.000000595 -0.000000290 0.000006488 -0.000002486 -0.000001212 -0.000001323 0.000002304 0.000001504 -0.000000060 -0.000016330 0.000016660 -0.000038516 0.000006142 -0.000004631 0.000010057 0.000002480 0.000002007 0.000004834 0.000000233 -0.000001905 -0.000003421 0.000001648 -0.000004758 -0.000004412 0.000000373 -0.000002976 -0.000000539 0.000000159 0.000003600 0.000000540 0.000000500 -0.000002036 -0.000001134 -0.000000049 0.000001236 -0.000000173 -0.000004175 0.000001077 -0.000003504 -0.000000116 -0.000002998 -0.000003839 -0.000002773 -0.000001550 -0.000007309 245.57499999999987 AuxInfo=1/0/N:17,14,15,12,13,9,10,16,7,8,11,1,6,5,3,4,2/E:(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,14.1,15.1,16.1/rA:27ClOO1O1O1NC3C3C3CC3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;s3s4;;s6;s7s8;s2s8;s1s7;s7;s11;s12;s13s14;s2s5;s16;s9;s10;s10;s12;s13;s14;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2108 CBGUSER 000157126 EM64L-G09RevD.01 31-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C11H10ClNO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 245.57499999999987 0 1 AuxInfo=1/0/N:17,14,15,12,13,9,10,16,7,8,11,1,6,5,3,4,2/E:(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,14.1,15.1,16.1/rA:27ClOO1O1O1NC3C3C3CC3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;s3s4;;s6;s7s8;s2s8;s1s7;s7;s11;s12;s13s14;s2s5;s16;s9;s10;s10;s12;s13;s14;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9409.inp" -scrdir="/scratch/" chk=000157126-Freq.chk nprocshared=8 mem=21GB #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 000157126 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 35 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000094 0.000027 0.046474 0.018159 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.910470e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1250.1616084154 198 460 198 66 66 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 245.57499999999987 AuxInfo=1/0/N:17,14,15,12,13,9,10,16,7,8,11,1,6,5,3,4,2/E:(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,14.1,15.1,16.1/rA:27ClOO1O1O1NC3C3C3CC3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;s3s4;;s6;s7s8;s2s8;s1s7;s7;s11;s12;s13s14;s2s5;s16;s9;s10;s10;s12;s13;s14;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.868289 0.000000 4.732968 4.033854 0.000000 6.307990 2.838242 2.279832 0.000000 8.009893 2.338253 5.500172 3.489259 0.000000 5.055150 2.919142 1.290324 1.292074 4.242815 0.000000 2.813591 4.249494 4.202557 4.893645 5.941054 3.848164 0.000000 4.307484 2.413337 2.406011 2.374956 4.021999 1.494957 2.541097 0.000000 3.093273 3.533067 2.744137 3.578434 5.295843 2.432993 1.469077 1.366403 0.000000 5.351449 1.490552 3.703057 2.722210 2.759869 2.521759 3.206059 1.502711 2.590435 0.000000 1.823233 5.314178 5.000288 6.063459 7.200704 4.913198 1.424318 3.748177 2.515189 4.485549 0.000000 4.121298 4.513882 5.180451 5.378825 5.750520 4.569277 1.428418 3.153394 2.539993 3.268759 2.428084 0.000000 2.772339 6.338665 6.389956 7.337393 8.100317 6.239632 2.482855 4.977117 3.819321 5.482122 1.405455 2.825760 0.000000 4.627134 5.679381 6.530612 6.776719 6.833066 5.968225 2.474826 4.539109 3.830186 4.530287 2.804255 1.408342 2.448453 0.000000 4.095278 6.491353 7.048840 7.642123 7.933719 6.683867 2.862635 5.294383 4.330796 5.495754 2.430633 2.445114 1.413527 1.414160 0.000000 7.278146 1.412267 4.948037 3.190541 1.247737 3.772744 5.543819 3.575899 4.820530 2.460175 6.676123 5.612512 7.648530 6.733615 7.669169 0.000000 7.938148 2.392235 5.594270 3.993870 2.471942 4.609895 6.620322 4.650898 5.831893 3.771595 7.596245 6.863279 8.597166 7.954134 8.754074 1.509291 0.000000 2.757950 4.299114 2.287864 3.812154 6.108145 2.534529 2.197769 2.091928 1.098471 3.523217 2.780867 3.427980 4.155805 4.612244 4.905380 5.569898 6.448232 0.000000 5.163173 2.095983 4.529474 3.812471 3.306273 3.462893 2.814510 2.148427 2.744556 1.100804 4.025631 2.585288 4.808178 3.673973 4.658388 3.063299 4.334544 3.814009 0.000000 6.289154 2.116075 4.102033 2.643156 2.261998 2.841627 3.959100 2.191328 3.339043 1.105413 5.330680 3.759654 6.271085 4.990667 6.124096 2.475348 3.945456 4.211947 1.808542 0.000000 4.990476 4.177418 5.072304 4.872879 5.023803 4.275594 2.179761 2.935993 2.761004 2.781286 3.422391 1.094687 3.918725 2.167847 3.432944 5.087492 6.460801 3.722970 2.211204 2.980429 0.000000 2.878821 7.213846 7.097589 8.223338 9.078828 7.076360 3.465136 5.891226 4.684256 6.463019 2.169458 3.919214 1.093533 3.445359 2.186600 8.552392 9.404794 4.856811 5.807699 7.300890 5.012049 0.000000 5.721419 6.179031 7.330605 7.330580 7.002134 6.658203 3.460984 5.236387 4.708210 4.998358 3.898544 2.170690 3.441149 1.094483 2.180189 7.072410 8.358663 5.546966 4.094429 5.274126 2.491118 4.353490 0.000000 4.945177 7.462504 8.140089 8.713634 8.825358 7.773954 3.957324 6.373455 5.425371 6.494132 3.421778 3.439734 2.172937 2.183963 1.094703 8.597062 9.670739 5.978390 5.596473 7.086403 4.339819 2.514568 2.519793 0.000000 7.982599 2.799963 5.142270 3.601922 3.050751 4.310397 6.881341 4.696110 5.895501 4.120348 7.841497 7.287987 8.959883 8.478139 9.243134 2.138590 1.105315 6.345403 4.871744 4.283915 6.897222 9.742947 8.963040 10.214627 0.000000 7.554024 2.526603 5.829452 4.585201 3.272795 4.942282 6.488028 4.810191 5.822238 4.001717 7.299994 6.816315 8.241644 7.815947 8.471779 2.163556 1.101509 6.433497 4.377845 4.432631 6.576039 8.966517 8.282172 9.351614 1.781791 0.000000 8.992626 3.320769 6.589102 4.812009 2.657909 5.565332 7.552545 5.606233 6.821436 4.588149 8.565641 7.662400 9.506633 8.697773 9.562230 2.148128 1.099711 7.481068 5.084532 4.582360 7.180867 10.334409 8.999671 10.437528 1.793278 1.810407 0.000000 C11H10ClNO4 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 0 245.57499999999987 AuxInfo=1/0/N:17,14,15,12,13,9,10,16,7,8,11,1,6,5,3,4,2/E:(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,14.1,15.1,16.1/rA:27ClOO1O1O1NC3C3C3CC3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;s3s4;;s6;s7s8;s2s8;s1s7;s7;s11;s12;s13s14;s2s5;s16;s9;s10;s10;s12;s13;s14;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6374926 0.2234569 0.1913069 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= 8001 NPrTT= 40856 LenC2= 6991 LenP2D= 22724. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 7.87D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 190 190 190 190 190 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1239.28016513640 -1238.62542764321 0.654737493189 -1237.15740725106 1.468020392149 -1239.41240677062 -2.254999519564 -1239.50960659571 -0.097199825092 -1239.60843692951 -0.098830333795 -1239.71267877908 -0.104241849566 -1239.73129244376 -0.018613664688 -1239.73268568930 -0.001393245539 -1239.73306640278 -0.000380713473 -1239.73310710106 -0.000040698282 -1239.73312342089 -0.000016319828 -1239.73314065924 -0.000017238353 -1239.73314412282 -0.000003463583 -1239.73325432051 -0.000110197688 -1239.73325355617 0.000000764343 -1239.73325407661 -0.000000520446 -1239.73325415070 -0.000000074083 -1239.73325487311 -0.000000722414 -1239.73325489522 -0.000000022105 -1239.73325489712 -0.000000001908 -1239.73325489728 -0.000000000157 -1239.73325489731 -0.000000000031 -1239.73325489729 0.000000000025 -1239.73325490 24 1.234910370078e+03 -5.415691616756e+03 1.690886383365e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=198154063. IVT= 139312 IEndB= 139312 NGot= 2818572288 MDV= 2624358426 LenX= 2624358426 LenY= 2624318781 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2818571816 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=198022964. 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 1.04D-14 1.19D-09 XBig12= 7.45D+02 1.31D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 1.04D-14 1.19D-09 XBig12= 5.76D+02 6.23D+00. 81 vectors produced by pass 2 Test12= 1.04D-14 1.19D-09 XBig12= 1.62D+00 1.24D-01. 81 vectors produced by pass 3 Test12= 1.04D-14 1.19D-09 XBig12= 1.44D-03 2.89D-03. 72 vectors produced by pass 4 Test12= 1.04D-14 1.19D-09 XBig12= 3.00D-07 5.16D-05. 14 vectors produced by pass 5 Test12= 1.04D-14 1.19D-09 XBig12= 2.60D-11 3.97D-07. 2 vectors produced by pass 6 Test12= 1.04D-14 1.19D-09 XBig12= 3.37D-15 6.19D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 412 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 166.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 239.513 -20.464 161.766 17.462 17.271 97.048 476.517 -15.666 348.048 72.580 58.029 173.959 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1175.400S 2017-08-31T05:48:49.000+02:00 -100.72721 -18.81445 -18.80443 -18.80346 -18.76910 -14.21364 -10.03774 -9.99752 -9.98933 -9.98137 -9.96756 -9.96011 -9.94976 -9.94788 -9.94756 -9.94303 -9.91108 -9.20616 -7.03193 -7.01834 -7.01769 -1.11328 -1.01402 -0.95823 -0.93930 -0.84310 -0.79884 -0.78602 -0.73345 -0.70484 -0.69856 -0.65605 -0.65159 -0.59016 -0.56812 -0.53220 -0.51527 -0.49539 -0.49017 -0.47006 -0.46066 -0.45301 -0.44228 -0.43931 -0.43164 -0.41972 -0.41202 -0.40708 -0.40077 -0.38210 -0.37568 -0.36309 -0.35435 -0.34569 -0.33542 -0.32236 -0.31534 -0.30121 -0.29023 -0.27605 -0.26536 -0.25779 -0.25748 -0.24599 -0.24204 -0.23438 -0.14742 -0.08817 -0.07560 -0.05113 -0.03967 -0.03330 0.03758 0.05338 0.07605 0.08474 0.09401 0.10476 0.10840 0.11490 0.12180 0.13107 0.13605 0.14408 0.14947 0.15903 0.16973 0.17265 0.17882 0.19146 0.19331 0.20354 0.21022 0.22230 0.22764 0.24274 0.24967 0.25704 0.26184 0.26939 0.28667 0.28944 0.30724 0.31113 0.32277 0.32959 0.33458 0.34103 0.34706 0.35524 0.35718 0.36525 0.37428 0.38403 0.38736 0.39109 0.40339 0.42088 0.43102 0.44130 0.45089 0.47340 0.48640 0.49176 0.50706 0.51486 0.52843 0.53834 0.55319 0.56329 0.57649 0.58456 0.60382 0.61984 0.62444 0.64037 0.65118 0.66618 0.68356 0.69128 0.70056 0.71922 0.75686 0.76810 0.78344 0.80998 0.82206 0.82774 0.86061 0.87384 0.88904 0.90202 0.90452 0.92683 0.94603 0.95503 0.97932 0.99000 1.01554 1.04083 1.06954 1.07593 1.09668 1.10668 1.14363 1.18819 1.20146 1.24766 1.24890 1.28305 1.32031 1.37905 1.43955 1.57025 1.64574 1.69234 1.75317 5.85984 5.88860 5.90961 8.81979 22.26056 22.35827 22.43687 22.50445 22.53522 22.56878 22.60355 22.61927 22.63635 22.69639 22.74137 31.32821 41.44843 41.49770 41.51543 41.54766 217.72639 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 Cl O O O O N C C C C C C C C C C C H H H H H H H H H H -0.023365 -0.263468 -0.207209 -0.195756 -0.240903 0.034092 0.487879 0.390191 -0.369715 -0.410296 -0.309204 -0.359065 -0.232162 -0.248237 -0.215790 0.314644 -0.749761 0.295269 0.254693 0.278813 0.260197 0.264074 0.243563 0.244947 0.262801 0.248497 0.245272 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 Cl O O O O N C C C C C C C C C C C -0.023365 -0.263468 -0.207209 -0.195756 -0.240903 0.034092 0.487879 0.390191 -0.074447 0.123210 -0.309204 -0.098868 0.031912 -0.004674 0.029157 0.314644 0.006809 0.00000 1.84246833e+00 -1.58522840e+00 5.31991687e-01 2.39512745e+02 -2.04640503e+01 1.61766046e+02 1.74620410e+01 1.72706032e+01 9.70480411e+01 -1.3137 0.0008 0.0014 0.0017 1.7051 4.1717 21.7759 38.5725 44.5313 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.7428 38.5610 44.5300 66.8359 73.2641 79.3549 87.8165 109.8987 153.3596 187.7028 215.9106 241.7615 261.5013 290.5268 333.6216 374.2762 392.7556 422.6919 454.7727 483.4362 524.4776 547.9638 568.1355 587.7330 612.1524 652.9817 681.9345 694.8694 731.7243 763.5147 799.4576 817.0971 843.9859 872.6654 925.6456 937.0000 956.1451 990.2349 992.1074 1005.9467 1022.2637 1041.7122 1042.5447 1081.7804 1130.0317 1176.1562 1185.1550 1197.0257 1214.6359 1241.0987 1287.0580 1329.2561 1351.0829 1377.5847 1381.0522 1387.0831 1425.7103 1453.1805 1454.5879 1458.9249 1463.9136 1563.4088 1600.0813 1652.1084 1667.1593 3007.9113 3017.7604 3096.7035 3101.1603 3117.5410 3142.5918 3144.3373 3153.7711 3167.9590 3180.2498 7.1633 8.2579 4.8369 9.5014 5.6973 2.7618 1.3577 5.5078 4.9886 8.5429 7.3300 7.0830 8.7013 2.8199 4.4394 5.2545 6.9585 3.9955 3.4797 5.1871 3.6445 3.9049 4.5767 6.2473 4.9897 6.0266 4.8338 7.1715 4.3295 1.3061 5.2319 5.6248 5.1798 1.3535 2.8555 1.9485 1.3970 1.3891 2.0713 2.4653 5.5489 1.9310 1.7548 2.4982 1.7257 1.0930 3.4966 6.6591 1.5010 1.2920 1.6027 1.3714 2.8046 6.1829 1.7670 1.8628 2.3048 1.0534 1.0568 1.6020 1.5031 5.7818 6.9109 9.0314 9.6603 1.0380 1.0592 1.1031 1.0949 1.0875 1.0861 1.1022 1.0907 1.0955 1.1001 0.0020 0.0072 0.0057 0.0250 0.0180 0.0102 0.0062 0.0392 0.0691 0.1773 0.2013 0.2439 0.3506 0.1402 0.2911 0.4337 0.6324 0.4206 0.4240 0.7143 0.5907 0.6908 0.8704 1.2715 1.1016 1.5140 1.3244 2.0402 1.3658 0.4486 1.9701 2.2126 2.1739 0.6073 1.4415 1.0079 0.7525 0.8025 1.2012 1.4698 3.4165 1.2346 1.1237 1.7225 1.2984 0.8908 2.8936 5.6218 1.3047 1.1725 1.5642 1.4277 3.0163 6.9132 1.9857 2.1117 2.7603 1.3106 1.3174 2.0091 1.8979 8.3264 10.4249 14.5239 15.8195 5.5330 5.6833 6.2325 6.2039 6.2275 6.3194 6.4202 6.3914 6.4776 6.5555 0.1607 0.9441 2.5687 0.2611 0.1923 2.8368 0.4472 3.7258 0.4159 0.1402 0.4197 3.5923 11.2757 3.1226 9.8714 2.4463 4.8102 8.9896 10.5389 7.3192 12.6213 4.6403 4.1904 15.4970 1.9441 0.3973 9.4726 21.8449 4.6764 89.9844 55.2847 19.7045 7.9376 4.1967 53.7507 57.7340 8.4847 8.0175 91.8180 6.9768 46.9569 8.7544 5.7619 12.2837 1.5438 9.6409 211.1022 474.7219 10.1943 3.3946 11.0961 6.2564 17.8178 81.2575 38.0991 58.5474 38.9128 20.3445 23.8048 2.2628 23.5983 9.0491 21.5884 51.8984 197.3542 0.9605 34.3290 6.7336 6.8437 5.8993 0.6397 9.6399 8.1313 8.6273 10.0135 17 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.14 -0.08 0.17 0.11 0.03 -0.02 0.03 0.02 -0.24 -0.01 0.04 -0.05 0.02 -0.02 0.15 0.01 0.03 -0.14 -0.01 0.02 -0.06 0.00 0.03 -0.13 0.00 0.03 -0.10 0.00 0.04 -0.11 -0.07 -0.03 0.06 0.02 0.05 -0.13 -0.09 -0.04 0.09 0.01 0.04 -0.10 -0.05 -0.01 0.01 0.11 -0.01 0.12 0.22 -0.03 0.21 0.01 0.03 -0.10 0.00 0.01 -0.20 -0.08 0.09 -0.07 0.07 0.09 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