Gaussian 09 GINC-KIMIK2077 CBGUSER 000273153 EM64L-G09RevD.01 13-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 235.02249999999987 0 1 AuxInfo=1/0/N:11,15,6,14,5,10,13,12,8,7,9,2,1,4,3/CRV:4.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1/rA:25ClClOO1CCC3C3C3C3CC3C3C3CHHHHHHHHHH/rB:;;;s3;s5;;s4s6s7;s3s7;s7;s5;s1s9;s2s10;s12s13;s10;s5;s6;s6;s11;s11;s11;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11623.inp" -scrdir="/scratch/" chk=000273153.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000273153 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 35 35 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 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 3 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 2 3 3 4 5 5 5 6 6 6 7 7 7 9 10 10 11 11 11 12 13 14 15 15 15 12 13 5 9 8 6 11 16 8 17 18 8 9 10 12 13 15 19 20 21 14 14 22 23 24 25 1.708 1.7204 1.481 1.3561 1.2109 1.5197 1.5154 1.1145 1.5201 1.1111 1.1124 1.4791 1.4141 1.4155 1.4143 1.4089 1.4836 1.1015 1.0963 1.0988 1.3893 1.3983 1.0944 1.1068 1.1028 1.102 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 5 3 3 3 6 6 11 5 5 5 8 8 17 8 8 9 4 4 6 3 3 7 7 7 13 5 5 5 19 19 20 1 1 9 2 2 10 12 12 13 10 10 10 23 23 24 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 9 6 11 16 11 16 16 8 17 18 17 18 18 9 10 10 6 7 7 7 12 12 13 15 15 19 20 21 20 21 21 9 14 14 10 14 14 13 22 22 23 24 25 24 25 25 118.1022 110.4674 102.4745 104.4733 114.3157 111.7805 112.4513 111.8143 110.6272 111.2862 109.8978 108.2891 104.6638 118.3808 122.791 118.7995 119.9325 125.5985 114.4483 124.7475 113.9042 121.3474 118.3055 123.4216 118.2714 110.7748 111.648 112.1479 107.8683 106.1107 108.0338 119.4833 120.6644 119.852 119.1915 117.8575 122.9509 118.7139 120.5668 120.7184 113.8655 111.3794 111.5841 106.1241 106.8618 106.5778 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D61 D62 D63 9 9 9 5 5 3 3 3 11 11 11 16 16 16 3 3 3 6 6 6 16 16 16 5 5 17 17 18 18 9 9 10 10 8 8 10 10 8 8 9 9 3 3 7 7 7 7 15 15 7 7 7 13 13 13 1 1 9 9 2 2 10 10 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 5 5 5 9 9 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 15 15 14 14 14 14 14 14 14 14 6 11 16 7 12 8 17 18 8 17 18 8 17 18 19 20 21 19 20 21 19 20 21 4 7 4 7 4 7 4 6 4 6 3 12 3 12 13 15 13 15 1 14 1 14 2 14 2 14 23 24 25 23 24 25 13 22 13 22 12 22 12 22 39.0351 161.2235 -81.3213 -10.3114 170.043 -54.1099 -176.9551 67.1357 -169.0487 68.1061 -47.8031 61.7654 -61.0798 -176.989 51.8583 172.0992 -66.4911 171.3931 -68.366 53.0437 -59.7574 60.4835 -178.1068 -139.6927 41.8697 -16.4337 165.1286 97.3428 -81.0949 168.4846 -13.1806 -13.4917 164.8431 -3.591 176.0297 178.3048 -2.0745 -176.2522 3.2974 1.7637 -178.6867 0.4878 -179.3229 -179.1713 1.018 179.4764 -0.4647 -0.0967 179.9621 1.6872 121.6426 -119.3856 -178.7631 -58.8077 60.1641 -179.4832 0.1872 0.3253 179.9957 179.4589 -0.211 -0.5993 179.7308 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 145 150 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7021 NPrTT= 34796 LenC2= 6337 LenP2D= 20872. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 2.76D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Using GEDIIS/GDIIS optimizer. local minimum Step number 30 out of a maximum of 145 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00125 0.00390 0.00499 0.00624 0.01131 0.01531 0.01692 0.01954 0.02048 0.02073 0.02107 0.02147 0.02195 0.03047 0.04052 0.04263 0.04898 0.05610 0.05697 0.05794 0.05820 0.07572 0.08352 0.09055 0.10288 0.14860 0.15536 0.15959 0.15998 0.16002 0.16095 0.16252 0.16491 0.17888 0.19366 0.22216 0.24031 0.24637 0.24988 0.25024 0.25181 0.27902 0.28347 0.29482 0.30223 0.31531 0.31770 0.32171 0.32360 0.32490 0.32761 0.32908 0.33481 0.33568 0.33793 0.34128 0.34201 0.34343 0.34493 0.35410 0.37615 0.41232 0.43602 0.46006 0.47131 0.48929 0.50236 0.57434 0.91962 RFO step: Lambda=-6.95390408D-08. 1 2 0.00130680 0.00000092 0.00000113 0.00000093 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 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 D61 D62 D63 3.42029 3.45861 2.83481 2.62359 2.39206 2.89292 2.88150 2.09911 2.89657 2.08442 2.09617 2.82580 2.71650 2.72836 2.67581 2.66985 2.85984 2.08423 2.08719 2.08584 2.64344 2.66690 2.06494 2.08530 2.08463 2.07851 2.02788 1.89385 1.84833 1.85448 2.00570 1.92035 1.93325 1.94431 1.94171 1.90595 1.89052 1.89769 1.88214 2.05226 2.12520 2.10378 2.09417 2.16921 2.01911 2.16788 2.02863 2.08666 2.03558 2.13088 2.11668 1.92711 1.92084 1.93173 1.89333 1.89276 1.89721 2.09247 2.08383 2.10677 2.11383 2.01480 2.15456 2.07824 2.09983 2.10503 1.93974 1.93778 1.93309 1.83590 1.90733 1.90736 0.84477 3.00676 -1.21964 -0.29149 2.85519 -1.01938 -3.13076 1.07697 -3.08414 1.08767 -0.98778 1.00279 -1.10859 3.09914 0.97389 3.06360 -1.12211 3.06405 -1.12943 0.96805 -1.02956 1.06015 -3.12556 -2.51431 0.66572 -0.37327 2.80677 1.66765 -1.43550 3.08190 -0.09999 -0.12654 2.97475 -0.10537 3.03099 3.10221 -0.04462 -3.04357 0.08768 0.02923 -3.12270 0.00725 -3.11827 -3.12952 0.02815 3.14122 0.00224 0.00987 -3.12910 -1.00960 1.02748 -3.13330 2.12118 -2.12492 -0.00252 -3.12287 0.00448 0.00272 3.13007 3.12563 -0.00167 -0.01844 3.13744 0.00003 0.00003 -0.00003 -0.00001 0.00004 -0.00001 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00007 0.00000 0.00000 -0.00002 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00003 -0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00002 -0.00001 0.00002 -0.00002 -0.00001 -0.00002 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00002 0.00000 -0.00002 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00002 0.00000 -0.00004 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00002 -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 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00002 0.00002 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00005 0.00003 -0.00002 0.00003 0.00003 -0.00005 0.00005 0.00000 -0.00003 0.00001 -0.00001 -0.00014 0.00001 -0.00006 -0.00004 0.00001 0.00003 -0.00001 0.00001 -0.00002 0.00000 -0.00002 -0.00001 -0.00007 0.00002 0.00002 0.00003 0.00015 -0.00006 -0.00001 -0.00003 -0.00001 -0.00003 0.00012 -0.00014 0.00018 -0.00007 -0.00005 -0.00004 0.00000 0.00003 0.00001 -0.00007 -0.00010 0.00017 0.00001 0.00002 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00001 0.00000 -0.00002 0.00000 -0.00008 0.00008 0.00005 -0.00008 0.00003 -0.00008 0.00003 0.00005 0.00005 0.00015 -0.00010 0.00002 0.00002 -0.00015 0.00001 0.00002 -0.00005 -0.00089 -0.00076 0.00058 0.00069 0.00071 0.00057 0.00068 0.00070 0.00065 0.00076 0.00078 -0.00005 -0.00005 -0.00006 0.00007 0.00007 0.00006 0.00001 0.00000 0.00000 -0.00012 -0.00027 -0.00026 -0.00042 -0.00037 -0.00053 -0.00070 -0.00053 -0.00002 0.00015 0.00118 0.00105 0.00051 0.00038 -0.00125 -0.00144 -0.00055 -0.00074 -0.00010 -0.00009 0.00002 0.00003 0.00045 0.00035 0.00064 0.00054 0.00028 0.00043 0.00028 0.00008 0.00023 0.00008 -0.00023 -0.00015 -0.00024 -0.00016 -0.00005 -0.00013 0.00004 -0.00004 0.00006 0.00005 -0.00007 -0.00003 0.00003 0.00000 0.00003 0.00000 0.00002 0.00002 -0.00001 -0.00008 0.00001 0.00002 -0.00003 -0.00004 -0.00006 0.00000 -0.00001 -0.00001 0.00004 0.00000 -0.00002 0.00012 -0.00009 0.00001 -0.00001 0.00002 0.00000 0.00002 -0.00002 -0.00002 0.00001 0.00020 -0.00002 -0.00001 0.00000 -0.00011 -0.00007 0.00002 -0.00003 0.00001 -0.00007 -0.00007 0.00014 -0.00004 0.00007 -0.00003 0.00000 0.00003 -0.00003 0.00000 0.00005 -0.00003 0.00000 -0.00002 0.00000 -0.00001 -0.00002 0.00004 -0.00005 0.00003 0.00002 -0.00004 0.00003 0.00001 -0.00019 0.00007 0.00011 -0.00018 -0.00007 0.00026 0.00040 0.00038 0.00040 -0.00099 -0.00055 0.00051 0.00039 0.00050 0.00052 0.00039 0.00050 0.00054 0.00041 0.00052 0.00019 0.00022 0.00023 0.00020 0.00023 0.00024 0.00016 0.00019 0.00021 -0.00094 -0.00086 -0.00084 -0.00075 -0.00098 -0.00089 0.00048 0.00039 0.00053 0.00044 0.00057 0.00013 0.00053 0.00008 0.00011 -0.00035 0.00016 -0.00030 -0.00026 -0.00064 0.00016 -0.00023 -0.00048 -0.00026 -0.00003 0.00019 0.00152 0.00122 0.00167 0.00104 0.00074 0.00119 -0.00025 -0.00018 0.00014 0.00021 0.00032 0.00025 0.00012 0.00004 0.00012 0.00008 -0.00009 0.00000 0.00007 -0.00005 0.00008 0.00000 0.00000 0.00003 -0.00001 -0.00022 0.00002 -0.00004 -0.00007 -0.00003 -0.00003 -0.00001 0.00000 -0.00003 0.00004 -0.00002 -0.00004 0.00004 -0.00007 0.00003 0.00001 0.00016 -0.00006 0.00001 -0.00005 -0.00003 -0.00002 0.00032 -0.00016 0.00016 -0.00007 -0.00016 -0.00011 0.00002 0.00000 0.00002 -0.00013 -0.00017 0.00031 -0.00003 0.00009 -0.00006 0.00000 0.00002 -0.00003 0.00000 0.00006 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00010 0.00011 0.00000 -0.00005 0.00005 -0.00011 0.00005 0.00006 -0.00014 0.00022 0.00001 -0.00016 -0.00005 0.00011 0.00040 0.00040 0.00035 -0.00188 -0.00131 0.00110 0.00108 0.00121 0.00109 0.00107 0.00120 0.00119 0.00117 0.00130 0.00014 0.00017 0.00017 0.00027 0.00030 0.00031 0.00017 0.00020 0.00020 -0.00106 -0.00113 -0.00110 -0.00117 -0.00136 -0.00142 -0.00022 -0.00014 0.00051 0.00059 0.00176 0.00118 0.00104 0.00045 -0.00115 -0.00180 -0.00039 -0.00104 -0.00036 -0.00074 0.00018 -0.00020 -0.00003 0.00009 0.00061 0.00074 0.00180 0.00165 0.00194 0.00112 0.00097 0.00127 -0.00048 -0.00033 -0.00010 0.00005 0.00027 0.00012 0.00015 0.00001 3.42040 3.45868 2.83471 2.62358 2.39212 2.89287 2.88157 2.09911 2.89657 2.08445 2.09616 2.82559 2.71652 2.72831 2.67574 2.66983 2.85981 2.08422 2.08719 2.08582 2.64349 2.66688 2.06491 2.08534 2.08457 2.07854 2.02789 1.89402 1.84827 1.85449 2.00565 1.92032 1.93322 1.94463 1.94154 1.90611 1.89045 1.89753 1.88203 2.05228 2.12520 2.10380 2.09403 2.16904 2.01942 2.16785 2.02872 2.08660 2.03558 2.13090 2.11665 1.92711 1.92090 1.93172 1.89333 1.89275 1.89719 2.09246 2.08373 2.10689 2.11383 2.01474 2.15461 2.07812 2.09988 2.10510 1.93960 1.93801 1.93310 1.83574 1.90728 1.90746 0.84517 3.00716 -1.21929 -0.29337 2.85387 -1.01829 -3.12968 1.07818 -3.08305 1.08874 -0.98658 1.00397 -1.10742 3.10044 0.97403 3.06377 -1.12194 3.06433 -1.12912 0.96836 -1.02939 1.06035 -3.12536 -2.51537 0.66460 -0.37437 2.80560 1.66629 -1.43692 3.08169 -0.10014 -0.12602 2.97534 -0.10361 3.03216 3.10325 -0.04416 -3.04472 0.08589 0.02883 -3.12374 0.00689 -3.11901 -3.12934 0.02795 3.14119 0.00234 0.01049 -3.12837 -1.00781 1.02913 -3.13136 2.12230 -2.12395 -0.00125 -3.12335 0.00415 0.00262 3.13012 3.12590 -0.00155 -0.01828 3.13745 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000073 0.000014 0.006141 0.001307 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.958785e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 2 3 3 4 5 5 5 6 6 6 7 7 7 9 10 10 11 11 11 12 13 14 15 15 15 12 13 5 9 8 6 11 16 8 17 18 8 9 10 12 13 15 19 20 21 14 14 22 23 24 25 1.8099 1.8302 1.5001 1.3883 1.2658 1.5309 1.5248 1.1108 1.5328 1.103 1.1092 1.4954 1.4375 1.4438 1.416 1.4128 1.5134 1.1029 1.1045 1.1038 1.3989 1.4113 1.0927 1.1035 1.1031 1.0999 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 5 3 3 3 6 6 11 5 5 5 8 8 17 8 8 9 4 4 6 3 3 7 7 7 13 5 5 5 19 19 20 1 1 9 2 2 10 12 12 13 10 10 10 23 23 24 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 9 6 11 16 11 16 16 8 17 18 17 18 18 9 10 10 6 7 7 7 12 12 13 15 15 19 20 21 20 21 21 9 14 14 10 14 14 13 22 22 23 24 25 24 25 25 116.1889 108.5099 105.9012 106.2539 114.9181 110.0282 110.7669 111.4008 111.2516 109.2027 108.3189 108.7295 107.8386 117.5856 121.7648 120.5376 119.9869 124.2868 115.6863 124.2107 116.2318 119.5569 116.63 122.0904 121.2769 110.4155 110.0561 110.68 108.4798 108.4473 108.7023 119.8898 119.3946 120.7092 121.1135 115.4393 123.447 119.0742 120.3112 120.6095 111.1386 111.0268 110.7577 105.1891 109.2818 109.2835 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D60 D61 D62 9 9 9 5 5 3 3 3 11 11 11 16 16 16 3 3 3 6 6 6 16 16 16 5 5 17 17 18 18 9 9 10 10 8 8 10 10 8 8 9 9 3 3 7 7 7 7 15 15 7 7 7 13 13 13 1 1 9 9 2 2 10 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 5 5 5 9 9 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 15 15 14 14 14 14 14 14 14 6 11 16 7 12 8 17 18 8 17 18 8 17 18 19 20 21 19 20 21 19 20 21 4 7 4 7 4 7 4 6 4 6 3 12 3 12 13 15 13 15 1 14 1 14 2 14 2 14 23 24 25 23 24 25 13 22 13 22 12 22 12 48.4015 172.2748 -69.8803 -16.7009 163.5901 -58.4064 -179.3792 61.7061 -176.7081 62.3191 -56.5956 57.4554 -63.5175 177.5679 55.8 175.5313 -64.292 175.5573 -64.7113 55.4653 -58.9892 60.7421 -179.0812 -144.0596 38.1432 -21.3865 160.8163 95.5491 -82.2481 176.5801 -5.7292 -7.25 170.4407 -6.037 173.6629 177.7437 -2.5564 -174.384 5.0238 1.6745 -178.9177 0.4153 -178.6638 -179.308 1.6129 179.9787 0.1286 0.5657 -179.2844 -57.8461 58.8702 -179.525 121.5345 -121.7492 -0.1444 -178.9275 0.2564 0.1561 179.34 179.0856 -0.0958 -1.0565 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 235.02249999999987 AuxInfo=1/0/N:11,15,6,14,5,10,13,12,8,7,9,2,1,4,3/CRV:4.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1/rA:25ClClOO1CCC3C3C3C3CC3C3C3CHHHHHHHHHH/rB:;;;s3;s5;;s4s6s7;s3s7;s7;s5;s1s9;s2s10;s12s13;s10;s5;s6;s6;s11;s11;s11;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.363968 0.000000 2.815340 5.835097 0.000000 6.316380 5.539091 4.090977 0.000000 4.272110 6.751764 1.480950 3.546885 0.000000 5.178332 6.499346 2.465071 2.369332 1.519680 0.000000 4.025404 4.009227 2.454552 2.395606 2.871896 2.521782 0.000000 5.177146 5.243787 2.897132 1.210867 2.517324 1.520088 1.479080 0.000000 2.701010 4.485361 1.356112 3.615972 2.433986 2.800123 1.414124 2.485120 0.000000 4.540109 2.703541 3.711395 2.968587 4.280207 3.843713 1.415515 2.541478 2.435582 0.000000 4.746140 8.050327 2.336493 4.856266 1.515404 2.549981 4.263160 3.880930 3.600008 5.667163 0.000000 1.708018 3.967320 2.322429 4.846785 3.688612 4.196752 2.465957 3.798373 1.414314 2.832338 4.637066 0.000000 3.982895 1.720421 4.116196 4.365697 5.058404 4.920763 2.424842 3.805731 2.765075 1.408870 6.335826 2.398328 0.000000 2.695890 2.676439 3.609347 5.151884 4.850923 5.087227 2.841588 4.317976 2.426202 2.466425 5.933176 1.389278 1.398305 0.000000 6.021646 2.957147 5.002113 2.844424 5.283477 4.521948 2.553100 3.034574 3.824701 1.483636 6.708351 4.313650 2.483178 3.794711 0.000000 4.586129 6.891396 2.064062 3.669991 1.114501 2.192814 3.157178 2.814461 2.820942 4.467759 2.197397 3.996151 5.248884 5.085990 5.401122 0.000000 6.214118 7.387378 3.433290 2.520269 2.175671 1.111067 3.453346 2.166740 3.857379 4.689058 2.888609 5.266183 5.872763 6.134109 5.131774 2.552533 0.000000 5.298142 6.692153 2.800376 2.935575 2.185010 1.112405 2.940273 2.146950 3.127114 4.158050 2.747422 4.396982 5.149337 5.270257 4.836885 3.122463 1.760021 0.000000 4.381441 8.332306 2.503430 5.701775 2.166560 3.494190 4.785347 4.662699 3.857654 6.139636 1.101531 4.638765 6.615368 6.006286 7.310180 2.547562 3.905111 3.739798 0.000000 5.811157 8.901980 3.326324 5.112109 2.173491 2.897523 4.987224 4.325974 4.521550 6.402191 1.096297 5.648223 7.203662 6.909936 7.299507 2.562468 2.804660 3.166337 1.776597 0.000000 4.815070 8.146422 2.648210 5.146127 2.181572 2.790870 4.483149 4.149590 3.810238 5.837723 1.098784 4.758120 6.456915 6.027266 6.884450 3.120797 3.226275 2.529211 1.758529 1.776239 0.000000 2.865781 2.821558 4.483688 6.231936 5.814103 6.143243 3.935899 5.412088 3.424325 3.453372 6.795514 2.161995 2.171729 1.094404 4.654881 6.032631 7.202244 6.282538 6.752598 7.809465 6.854292 0.000000 6.590195 4.063745 5.100940 2.023226 5.066371 4.088528 2.716564 2.608692 4.120726 2.180571 6.476450 4.907745 3.439291 4.641268 1.106787 5.161262 4.492484 4.456200 7.195283 6.921402 6.685392 5.588377 0.000000 6.478247 2.843970 5.661132 3.543921 5.960027 5.334225 3.290495 3.823811 4.460743 2.147165 7.439350 4.801665 2.791413 4.125954 1.102824 5.898921 5.886944 5.783417 7.966054 8.011156 7.724492 4.862069 1.766116 0.000000 6.490095 2.864307 5.670362 3.562508 6.032465 5.168998 3.279586 3.767742 4.465933 2.149038 7.375754 4.810635 2.803435 4.136166 1.101964 6.290423 5.800307 5.274062 8.010109 8.000369 7.409010 4.873906 1.773936 1.767490 0.000000 0.6388532 0.3983949 0.2481475 -9.99086 -9.98571 -9.96913 -9.96410 -9.94040 -9.93499 -9.93329 -9.92107 -9.90267 -9.88281 -9.19607 -9.19397 -7.02170 -7.01922 -7.00796 -7.00695 -7.00594 -7.00517 -1.01261 -0.99345 -0.85108 -0.82707 -0.77852 -0.75685 -0.71462 -0.70508 -0.65617 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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 -100.71493 -100.71263 -18.81225 -18.76554 -10.00205 -9.99086 -9.98571 -9.96913 -9.96410 -9.94040 -9.93499 -9.93329 -9.92107 -9.90267 -9.88281 -9.19607 -9.19397 -7.02170 -7.01922 -7.00796 -7.00695 -7.00594 -7.00517 -1.01261 -0.99345 -0.85108 -0.82707 -0.77852 -0.75685 -0.71462 -0.70508 -0.65617 -0.63119 -0.59864 -0.57623 -0.53263 -0.50657 -0.49887 -0.47746 -0.46324 -0.43681 -0.41440 -0.40983 -0.40632 -0.39721 -0.39086 -0.37995 -0.37402 -0.36049 -0.35594 -0.35475 -0.34569 -0.33846 -0.32931 -0.32444 -0.30718 -0.29997 -0.28057 -0.27219 -0.27078 -0.23731 -0.20981 -0.20094 -0.10054 -0.04564 -0.01589 -0.00012 0.03642 0.05243 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2.170816 6.816775 4.896470 3.288227 4.519328 1.103493 5.538968 4.861305 4.618111 7.540127 7.234995 6.977192 5.412076 0.000000 6.678304 3.914639 5.297350 2.536758 5.256071 4.540512 2.901067 3.032341 4.251825 2.169146 6.756658 4.897269 3.287939 4.524196 1.103140 5.029266 4.892904 5.133870 7.354047 7.092181 7.184805 5.417605 1.752854 0.000000 6.643417 2.538076 5.944574 3.855274 6.295845 5.630329 3.492853 4.119559 4.665301 2.163314 7.790920 4.868847 2.642759 4.053570 1.099899 6.236051 6.197585 5.976337 8.330085 8.307166 8.065837 4.720584 1.796957 1.796688 0.000000 0.6080568 0.3810417 0.2369232 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 179 179 179 179 179 MxSgAt= 25 MxSgA2= 25. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7021 NPrTT= 34796 LenC2= 6311 LenP2D= 20701. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 3.16D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 179 179 179 179 179 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1494.51264575328 -1494.50334286832 0.009302884959 -1494.69167752130 -0.188334652977 -1494.71397108020 -0.022293558899 -1494.80547774382 -0.091506663625 -1494.80765928285 -0.002181539029 -1494.80818836629 -0.000529083437 -1494.80832927560 -0.000140909308 -1494.80833392674 -0.000004651147 -1494.80831518158 0.000018745159 -1494.80831464064 0.000000540939 -1494.80831525976 -0.000000619111 -1494.80831558601 -0.000000326258 -1494.80831562474 -0.000000038727 -1494.80831562660 -0.000000001863 -1494.80831562694 -0.000000000340 -1494.80831562692 0.000000000023 -1494.80831562694 -0.000000000024 -1494.80831563 18 1.490475307679e+03 -5.940218861839e+03 1.748303076816e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626264. IVT= 124620 IEndB= 124620 NGot= 402653184 MDV= 251296429 LenX= 251296429 LenY= 251261392 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.46383403e-01 1.34117719e-01 -3.84791276e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 17 17 8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.015915743 0.046854466 0.000109587 -0.048682510 -0.005171908 -0.003546786 0.014157508 0.006345382 -0.001635762 -0.014388274 -0.079185234 0.012598148 0.003955409 0.007291932 -0.000000212 0.011857608 -0.006298794 -0.005446988 -0.002778607 0.001638998 0.002287151 0.020382937 0.061637730 -0.008961058 -0.009468189 0.007802818 -0.002351995 -0.006202230 0.003362068 0.000487228 0.011037443 0.003996453 0.003720110 -0.012492455 -0.035487249 -0.000341781 0.033003528 0.000991201 0.002303209 -0.003640091 0.005653452 -0.000815916 -0.000999777 -0.028687958 0.000565994 0.003566726 -0.003585029 -0.002908665 -0.004938752 0.002519821 0.002295528 -0.001193440 0.004790062 0.001715803 -0.000884041 0.000440007 0.003055260 0.003894016 -0.003822843 0.002073999 -0.003037801 -0.002519820 -0.003834233 0.000522596 -0.000363147 0.000279681 -0.002453541 0.007985973 -0.000510860 -0.003310489 0.001947879 0.000884512 -0.003823316 0.001863739 -0.002021953 0.079185234 0.016470578 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1494.82888496469 -1494.82890106607 -0.000016101376 -1494.82889999637 0.000001069697 -1494.82890125986 -0.000001263489 -1494.82890127334 -0.000000013480 -1494.82890127635 -0.000000003012 -1494.82890127674 -0.000000000386 -1494.82890127674 -0.000000000001 -1494.82890127676 -0.000000000021 -1494.82890128 9 1.489484411613e+03 -5.889267549200e+03 1.723384067119e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626264. IVT= 124620 IEndB= 124620 NGot= 402653184 MDV= 251296429 LenX= 251296429 LenY= 251261392 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= 17391 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 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 -100.715373 -100.713146 -18.818037 -18.767044 -10.007200 -10.002480 -9.988478 -9.983474 -9.980413 -9.955606 -9.947342 -9.946727 -9.925728 -9.909092 -9.893620 -9.194181 -9.192155 -7.020399 -7.017960 -7.006148 -7.005445 -7.004120 -7.003859 -1.000703 -0.962500 -0.836956 -0.801679 -0.769627 -0.754151 -0.715982 -0.706005 -0.660637 -0.633810 -0.602359 -0.575869 -0.536367 -0.507342 -0.496763 -0.475542 -0.459246 -0.434821 -0.410655 -0.404152 -0.402564 -0.396250 -0.386585 -0.375110 -0.370159 -0.362884 -0.356096 -0.353445 -0.346073 -0.341446 -0.334300 -0.318369 -0.306750 -0.296858 -0.280004 -0.274180 -0.271272 -0.242700 -0.213948 -0.212181 -0.111946 -0.055094 -0.044729 -0.027304 -0.009562 0.036582 0.068281 0.080601 0.095674 0.103501 0.105359 0.118712 0.132908 0.134989 0.136197 0.155928 0.165861 0.173149 0.176413 0.181426 0.184549 0.195236 0.208159 0.219739 0.229344 0.236184 0.239504 0.247914 0.261402 0.265548 0.273728 0.278318 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-0.37398 -1.26831 -0.47120 0.58918 0.24100 0.12744 0.55531 0.52259 -0.58567 -0.01284 -0.20010 -0.52224 -0.15451 -0.55277 -0.37505 -0.08379 -0.15020 0.14338 0.48671 -0.44352 -0.42822 -0.45006 0.13872 0.32947 0.28440 0.27849 0.20349 -0.18613 -0.34055 0.22758 0.23374 -0.21030 -0.00074 -0.02941 -0.31756 0.04855 -0.00996 -0.27137 -0.15876 -0.06663 0.00562 -0.22702 -1.34067 -0.32741 0.63399 -0.42157 -0.15903 0.42660 -0.58703 -0.24800 -0.22021 -0.16057 0.12919 1.31413 0.81769 0.51917 0.00390 -0.55274 -1.93731 -1.12530 -0.00070 0.63825 1.06445 -0.13217 -1.32135 -0.11762 0.02259 0.00223 -0.00084 -0.04162 -0.04436 -0.09275 0.26620 -0.13062 -0.14149 -0.03012 0.00566 0.00468 -0.03993 0.02005 -0.00163 -0.06695 -0.11195 0.07278 0.00952 -0.00064 0.00232 0.00881 -0.02496 -0.02741 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 0.74384 1.22401 0.97483 1.00985 1.09290 0.92215 1.80172 1.78308 1.80248 0.22713 0.22887 0.22776 0.91318 0.67309 0.91534 0.91618 0.58052 0.97085 0.74384 1.22401 0.97479 1.00988 1.08923 0.93029 1.78169 1.80322 1.80254 0.22902 0.22716 0.22779 0.65445 0.93026 0.91565 0.57141 0.95473 0.97751 1.13237 0.85927 0.94957 0.91289 0.98229 1.17557 1.26166 0.18228 0.35202 0.43376 1.13254 0.85913 0.97624 0.87388 1.34329 1.06472 0.95661 0.42236 0.22310 0.35494 1.17450 0.81404 0.74968 0.54249 0.82567 0.78349 0.91887 0.03416 0.03112 0.12367 1.17422 0.81412 0.72490 0.65177 0.88166 0.90267 0.91709 0.11594 0.13652 0.19523 1.17428 0.81387 0.74117 0.48502 0.90468 0.88273 0.83679 -0.08586 -0.10948 0.27605 1.17462 0.81375 0.78795 0.35255 0.92035 0.86487 0.67731 0.08356 0.06307 0.17227 1.17439 0.81378 0.76952 0.30433 0.79041 0.94300 0.81293 -0.04440 -0.09287 0.16959 1.17443 0.81382 0.75763 0.40700 0.89563 0.92206 0.74414 -0.24922 -0.10778 0.17696 1.17421 0.81430 0.72604 0.70241 0.86481 0.92558 0.93548 0.13686 0.20311 0.22272 1.17438 0.81390 0.73238 0.75593 0.92978 0.77583 0.86277 0.09129 -0.04462 0.26258 1.17445 0.81387 0.73659 0.74348 0.74765 0.93960 0.85725 -0.03823 0.12439 0.26604 1.17437 0.81399 0.75539 0.51221 0.92137 0.93097 0.76628 0.07666 0.07730 0.20648 1.17416 0.81428 0.72402 0.71982 0.94262 0.86520 0.93522 0.21776 0.14137 0.23982 0.51442 0.25513 0.50557 0.24313 0.50319 0.24830 0.50750 0.24580 0.50720 0.27653 0.50775 0.26410 0.50644 0.20779 0.50331 0.24047 0.50402 0.24023 0.50926 0.25528 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 Cl Cl O O C C C C C C C C C C C H H H H H H H H H H -0.007777 -0.047495 -0.241700 -0.206796 0.002318 -0.514122 0.080750 0.089710 0.359320 0.465330 -0.705499 -0.354230 -0.365095 -0.235013 -0.774271 0.230448 0.251304 0.248508 0.246700 0.216261 0.228149 0.285767 0.256219 0.255753 0.235461 0.00000 1.03911919e+00 6.85062764e-02 1.64247212e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.6412 0.1741 0.4175 2.6796 -92.8925 -112.7039 -100.1707 -1.8664 1.5787 0.8703 9.0299 -10.7815 1.7516 -1.8664 1.5787 0.8703 132.3996 -36.0930 9.5920 3.3858 -24.8174 8.5558 32.0427 -25.1238 1.6004 2.6156 -3312.3892 -2179.7568 -156.1693 -44.4089 -62.9357 1.7349 48.3568 -86.5099 44.4106 -867.1181 -590.0411 -366.9507 11.4006 -22.2833 -5.9912 0 -1494.8289013 6.488E-9 3.095E-5 6.7134979,-8.0158064,1.3023085,-1.3876202,1.173722,0.6470508 C01 [X(C11H10Cl2O2)] 1.0391192 0.0685063 0.1642472 @ -0.000000565 0.000031867 -0.000000948 -0.000027975 -0.000007433 -0.000004611 0.000004569 -0.000047200 -0.000016052 -0.000012660 -0.000040234 -0.000005957 -0.000041912 0.000021192 -0.000011901 -0.000007332 0.000009709 0.000016266 0.000030782 -0.000062541 -0.000041383 -0.000014129 0.000120931 -0.000002915 0.000020930 0.000049102 0.000027539 -0.000028176 -0.000016389 0.000016047 0.000015217 0.000013442 -0.000011523 -0.000007298 -0.000091091 0.000027330 0.000072146 -0.000009000 0.000008433 -0.000050674 0.000029337 -0.000011640 -0.000042394 0.000047547 0.000072704 0.000000720 0.000002099 0.000002659 0.000010960 0.000007750 0.000007862 0.000002867 -0.000011741 0.000000375 -0.000002944 0.000004067 -0.000000477 0.000002673 0.000012725 -0.000003439 -0.000003133 0.000011097 0.000011688 0.000000471 -0.000015571 0.000007369 0.000039985 -0.000035066 -0.000009758 0.000025381 -0.000020066 -0.000051382 0.000012490 -0.000004533 -0.000026287 235.02249999999987 AuxInfo=1/0/N:11,15,6,14,5,10,13,12,8,7,9,2,1,4,3/CRV:4.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1/rA:25ClClOO1CCC3C3C3C3CC3C3C3CHHHHHHHHHH/rB:;;;s3;s5;;s4s6s7;s3s7;s7;s5;s1s9;s2s10;s12s13;s10;s5;s6;s6;s11;s11;s11;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2079 CBGUSER 000273153 EM64L-G09RevD.01 13-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C11H10Cl2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 235.02249999999987 0 1 AuxInfo=1/0/N:11,15,6,14,5,10,13,12,8,7,9,2,1,4,3/CRV:4.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1/rA:25ClClOO1CCC3C3C3C3CC3C3C3CHHHHHHHHHH/rB:;;;s3;s5;;s4s6s7;s3s7;s7;s5;s1s9;s2s10;s12s13;s10;s5;s6;s6;s11;s11;s11;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13344.inp" -scrdir="/scratch/" chk=000273153-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000273153 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 35 35 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 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 3 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000185 0.000062 0.017948 0.005044 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.787564e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1181.5701531559 186 424 186 63 63 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 235.02249999999987 AuxInfo=1/0/N:11,15,6,14,5,10,13,12,8,7,9,2,1,4,3/CRV:4.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1/rA:25ClClOO1CCC3C3C3C3CC3C3C3CHHHHHHHHHH/rB:;;;s3;s5;;s4s6s7;s3s7;s7;s5;s1s9;s2s10;s12s13;s10;s5;s6;s6;s11;s11;s11;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.503835 0.000000 2.949431 6.017925 0.000000 6.489196 5.672663 4.179698 0.000000 4.410238 6.892788 1.500115 3.631040 0.000000 5.311261 6.689557 2.460084 2.427194 1.530867 0.000000 4.136783 4.147277 2.497620 2.443562 2.886421 2.563691 0.000000 5.299144 5.397836 2.918829 1.265822 2.530903 1.532801 1.495350 0.000000 2.799134 4.635277 1.388342 3.692956 2.452782 2.830547 1.437510 2.508653 0.000000 4.679985 2.831623 3.798710 2.977493 4.316188 3.909504 1.443785 2.567817 2.502007 0.000000 4.990663 8.296112 2.414299 4.932396 1.524824 2.575971 4.349781 3.918766 3.705046 5.787459 0.000000 1.809938 4.067598 2.381244 4.898778 3.723967 4.234147 2.465680 3.810353 1.415977 2.870141 4.788986 0.000000 4.090983 1.830216 4.193488 4.378468 5.085405 4.977179 2.430883 3.822477 2.807802 1.412826 6.469699 2.422205 0.000000 2.778131 2.749610 3.677180 5.183116 4.881240 5.134742 2.840061 4.330619 2.446390 2.487095 6.083953 1.398850 1.411262 0.000000 6.192946 3.156167 5.083738 2.776188 5.293986 4.558416 2.587728 3.037051 3.901365 1.513362 6.784050 4.383244 2.550776 3.868361 0.000000 4.693848 6.873192 2.101671 3.712239 1.110802 2.177661 3.055319 2.761746 2.765831 4.358741 2.181761 3.951845 5.132963 5.001014 5.260194 0.000000 6.346017 7.530172 3.434845 2.543899 2.187310 1.103026 3.459314 2.151499 3.873003 4.703261 2.875635 5.287228 5.884895 6.151328 5.098906 2.555453 0.000000 5.367843 6.933856 2.708206 2.981113 2.165880 1.109247 2.995775 2.161439 3.121683 4.269467 2.803006 4.406271 5.241326 5.322348 4.948384 3.090594 1.787938 0.000000 4.671095 8.566828 2.618854 5.780560 2.171365 3.518975 4.867298 4.698399 3.974201 6.254989 1.102928 4.820077 6.752168 6.175090 7.379338 2.519257 3.888575 3.789852 0.000000 6.053609 9.057203 3.391134 5.097622 2.167976 2.875520 4.997414 4.287576 4.579445 6.427254 1.104492 5.756914 7.252209 6.998378 7.255743 2.525896 2.737523 3.215908 1.791257 0.000000 5.082539 8.521982 2.695144 5.237105 2.175354 2.814246 4.640525 4.219199 3.960081 6.060179 1.103780 4.972829 6.702685 6.273571 7.071715 3.101458 3.199384 2.587191 1.790313 1.794451 0.000000 2.908551 2.844468 4.546918 6.259411 5.843074 6.189300 3.932743 5.422876 3.437453 3.469001 6.954040 2.166502 2.180859 1.092722 4.731543 5.949346 7.219453 6.332402 6.934584 7.911984 7.113195 0.000000 6.681092 3.919884 5.315738 2.463633 5.406260 4.400872 2.896370 2.955236 4.259121 2.170816 6.816775 4.896470 3.288227 4.519328 1.103494 5.538968 4.861305 4.618112 7.540127 7.234995 6.977192 5.412076 0.000000 6.678304 3.914639 5.297350 2.536758 5.256071 4.540512 2.901067 3.032340 4.251826 2.169146 6.756658 4.897269 3.287940 4.524196 1.103140 5.029265 4.892903 5.133870 7.354046 7.092181 7.184805 5.417605 1.752855 0.000000 6.643417 2.538076 5.944574 3.855274 6.295844 5.630328 3.492853 4.119558 4.665301 2.163314 7.790919 4.868847 2.642759 4.053570 1.099898 6.236051 6.197584 5.976337 8.330084 8.307165 8.065837 4.720584 1.796958 1.796688 0.000000 C11H10Cl2O2 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 0 235.02249999999987 AuxInfo=1/0/N:11,15,6,14,5,10,13,12,8,7,9,2,1,4,3/CRV:4.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1/rA:25ClClOO1CCC3C3C3C3CC3C3C3CHHHHHHHHHH/rB:;;;s3;s5;;s4s6s7;s3s7;s7;s5;s1s9;s2s10;s12s13;s10;s5;s6;s6;s11;s11;s11;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.6080568 0.3810417 0.2369232 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= 7021 NPrTT= 34796 LenC2= 6311 LenP2D= 20701. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 3.16D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 179 179 179 179 179 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1494.54906827856 -1493.97100705263 0.578061225932 -1494.44965621323 -0.478649160608 -1494.79871641831 -0.349060205074 -1494.81593413134 -0.017217713032 -1494.82777489044 -0.011840759100 -1494.82863754155 -0.000862651111 -1494.82886978355 -0.000232242001 -1494.82890315807 -0.000033374522 -1494.82890935451 -0.000006196442 -1494.82891136770 -0.000002013182 -1494.82894040386 -0.000029036168 -1494.82894040535 -0.000000001482 -1494.82894033245 0.000000072895 -1494.82894075785 -0.000000425398 -1494.82894077396 -0.000000016107 -1494.82894077548 -0.000000001518 -1494.82894077551 -0.000000000034 -1494.82894077553 -0.000000000020 -1494.82894077555 -0.000000000024 -1494.82894078 20 1.489484359142e+03 -5.889267670854e+03 1.723384217780e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=154626568. IVT= 124924 IEndB= 124924 NGot= 402653184 MDV= 251296125 LenX= 251296125 LenY= 251261088 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652744 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=154509244. 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 9.93D-15 1.28D-09 XBig12= 4.55D+02 9.14D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 9.93D-15 1.28D-09 XBig12= 1.49D+02 1.84D+00. 75 vectors produced by pass 2 Test12= 9.93D-15 1.28D-09 XBig12= 8.26D-01 1.40D-01. 75 vectors produced by pass 3 Test12= 9.93D-15 1.28D-09 XBig12= 1.07D-03 3.52D-03. 60 vectors produced by pass 4 Test12= 9.93D-15 1.28D-09 XBig12= 1.42D-07 3.44D-05. 11 vectors produced by pass 5 Test12= 9.93D-15 1.28D-09 XBig12= 2.42D-11 5.61D-07. 2 vectors produced by pass 6 Test12= 9.93D-15 1.28D-09 XBig12= 4.17D-15 4.94D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 373 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 147.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 195.692 3.467 174.235 -0.863 -0.742 72.140 340.690 15.660 373.837 -3.073 -5.880 115.850 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1252.200S 2018-03-13T17:50:31.000+01:00 -100.71538 -100.71314 -18.81802 -18.76704 -10.00720 -10.00247 -9.98848 -9.98347 -9.98041 -9.95561 -9.94734 -9.94672 -9.92573 -9.90909 -9.89362 -9.19419 -9.19215 -7.02041 -7.01795 -7.00616 -7.00546 -7.00411 -7.00385 -1.00070 -0.96250 -0.83696 -0.80168 -0.76963 -0.75415 -0.71598 -0.70600 -0.66064 -0.63381 -0.60236 -0.57587 -0.53637 -0.50734 -0.49676 -0.47554 -0.45924 -0.43482 -0.41065 -0.40415 -0.40256 -0.39625 -0.38658 -0.37511 -0.37016 -0.36288 -0.35609 -0.35344 -0.34607 -0.34145 -0.33430 -0.31837 -0.30675 -0.29685 -0.28001 -0.27418 -0.27127 -0.24270 -0.21395 -0.21218 -0.11194 -0.05509 -0.04473 -0.02730 -0.00956 0.03658 0.06829 0.08060 0.09567 0.10350 0.10536 0.11872 0.13291 0.13499 0.13620 0.15593 0.16586 0.17315 0.17639 0.18142 0.18455 0.19523 0.20815 0.21973 0.22935 0.23620 0.23948 0.24791 0.26141 0.26556 0.27375 0.27831 0.29300 0.30594 0.31122 0.32493 0.33069 0.34104 0.34870 0.35463 0.35992 0.36549 0.37881 0.38534 0.39088 0.39140 0.40525 0.42156 0.42758 0.44195 0.45645 0.46880 0.48406 0.51435 0.52386 0.53911 0.54709 0.55678 0.58327 0.59633 0.63560 0.64858 0.66878 0.67552 0.68580 0.69889 0.70596 0.74622 0.77863 0.79357 0.80974 0.83737 0.84651 0.85842 0.86427 0.90634 0.91963 0.93432 0.95834 0.98055 0.99245 1.02680 1.04235 1.05646 1.06970 1.07301 1.08584 1.09685 1.12940 1.13943 1.16214 1.20091 1.22394 1.23530 1.25282 1.32823 1.34047 1.37722 1.68569 1.77267 5.86464 5.87468 5.89599 5.90280 5.90762 5.92618 8.80082 8.87070 22.25856 22.47577 22.51340 22.53491 22.58852 22.61235 22.62584 22.63718 22.66309 22.68593 22.77389 41.53601 41.54884 217.69904 217.78457 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 Cl Cl O O C C C C C C C C C C C H H H H H H H H H H -0.007822 -0.047440 -0.241703 -0.206806 0.002260 -0.514243 0.080764 0.089804 0.359344 0.465366 -0.705457 -0.354128 -0.365289 -0.235032 -0.774285 0.230477 0.251342 0.248548 0.246694 0.216241 0.228123 0.285777 0.256229 0.255764 0.235472 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Cl Cl O O C C C C C C C C C C C -0.007822 -0.047440 -0.241703 -0.206806 0.232737 -0.014352 0.080764 0.089804 0.359344 0.465366 -0.014399 -0.354128 -0.365289 0.050745 -0.026820 0.00000 1.04787810e+00 -3.96147651e-03 1.13926296e-01 1.95692401e+02 3.46689490e+00 1.74234806e+02 -8.63417642e-01 -7.42245365e-01 7.21395553e+01 -8.4749 -2.8693 0.0007 0.0012 0.0021 6.5681 39.8046 76.3244 96.4581 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 39.7684 76.3042 96.4462 116.2075 152.2450 159.8124 173.9801 192.3650 207.7528 264.6856 273.2529 315.6702 334.7817 340.2864 356.1176 375.9910 425.4434 444.2341 474.1700 494.0517 547.0657 595.2583 613.4110 642.9952 662.2482 724.1560 760.2659 817.8321 841.7514 878.3727 906.0169 926.2262 981.8813 1005.9089 1034.2012 1048.7341 1079.6270 1109.7290 1148.4228 1184.4818 1196.4716 1231.7082 1258.2884 1274.8666 1317.5188 1346.1572 1360.4519 1364.2542 1396.9380 1402.9814 1425.9030 1426.1907 1457.6443 1460.9266 1461.9791 1476.8414 1551.0759 1571.7425 1595.8600 2971.9858 2991.3519 2997.7247 3007.4224 3082.7395 3084.4959 3098.4967 3105.4902 3124.1880 3181.6200 5.7535 4.1936 3.6527 3.7876 5.8849 6.7851 1.1271 11.7816 1.0680 3.9923 4.5375 5.4464 14.5146 3.8130 8.7719 5.9394 3.1697 3.7237 4.6496 4.7303 3.7553 4.6289 4.9550 5.3724 5.2614 6.6759 5.4997 6.6262 4.6112 1.4207 1.6736 2.0871 2.3977 2.4670 1.5392 2.2412 3.6346 2.1710 1.8622 1.9451 1.5717 2.8125 5.0695 1.3387 1.5995 4.2907 3.2575 1.9276 1.2582 1.4267 1.4768 1.5648 1.1215 1.1406 1.0705 1.0496 8.0138 8.9742 9.5729 1.0825 1.0671 1.0362 1.0376 1.0953 1.0963 1.0994 1.1006 1.1002 1.0934 0.0054 0.0144 0.0200 0.0301 0.0804 0.1021 0.0201 0.2569 0.0272 0.1648 0.1996 0.3198 0.9585 0.2601 0.6554 0.4947 0.3380 0.4330 0.6159 0.6803 0.6622 0.9664 1.0985 1.3087 1.3595 2.0626 1.8729 2.6112 1.9250 0.6458 0.8094 1.0549 1.3620 1.4708 0.9700 1.4523 2.4960 1.5752 1.4470 1.6078 1.3256 2.5140 4.7291 1.2819 1.6359 4.5811 3.5522 2.1138 1.4466 1.6546 1.7691 1.8752 1.4040 1.4343 1.3480 1.3488 11.3594 13.0620 14.3642 5.6335 5.6261 5.4863 5.5294 6.1330 6.1456 6.2188 6.2535 6.3271 6.5214 3.2181 1.0186 3.2965 0.5660 0.4762 1.6714 2.2378 0.0324 0.1552 0.1018 1.4015 2.5038 0.8818 5.7675 0.8116 1.6016 4.7778 2.8464 1.7780 4.2832 15.8380 13.3753 0.1274 4.6012 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