Gaussian 09 GINC-KIMIK2068 CBGUSER 000228946 EM64L-G09RevD.01 6-Jan-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 376.8344999999999 0 1 AuxInfo=1/0/N:18,19,16,17,12,13,14,15,9,10,11,5,6,1,2,3,4,7,8/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)(14,15)(16,17)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3/rA:23ClClClClClClOOCCCC3C3C3C3C3C3C3C3HHHH/rB:;;;;;;;s1;s2;s3s4s9s10;s9;s10s12;s5s9;s6s10s14;s7s12;s8s13;s16;s17s18;s18;s19;s7;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21326.inp" -scrdir="/scratch/" chk=000228946.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 000228946 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 35 35 35 35 35 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 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 3 3 3 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 4 5 6 7 7 8 8 9 9 9 10 10 10 12 12 13 14 16 17 18 18 19 9 10 11 11 14 15 16 22 17 23 11 12 14 11 13 15 13 16 17 15 18 19 19 20 21 1.7251 1.7251 1.7418 1.7417 1.6706 1.6706 1.3691 0.9911 1.3691 0.9911 1.5999 1.5198 1.5399 1.5999 1.5198 1.5399 1.429 1.3836 1.3836 1.3543 1.4229 1.4229 1.3839 1.089 1.089 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 16 17 1 1 1 11 11 12 2 2 2 11 11 13 3 3 3 4 4 9 9 9 13 10 10 12 5 5 9 6 6 10 7 7 12 8 8 13 16 16 19 17 17 18 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 22 23 11 12 14 12 14 14 11 13 15 13 15 15 4 9 10 9 10 10 13 16 16 12 17 17 9 15 15 10 14 14 12 18 18 13 19 19 19 20 20 18 21 21 111.9716 111.9716 118.6969 115.7656 116.3409 98.669 98.2523 106.3209 118.697 115.7655 116.3409 98.6689 98.2525 106.3209 108.9917 113.8282 113.8282 113.7357 113.7357 92.0479 106.7031 133.0221 120.2719 106.703 133.0221 120.2719 121.7004 130.3605 107.9356 121.7004 130.3606 107.9356 117.3167 123.3563 119.327 117.3168 123.3563 119.327 120.401 119.4071 120.1918 120.401 119.407 120.1919 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 22 22 23 23 1 1 1 12 12 12 14 14 14 1 1 11 11 14 14 1 1 11 11 12 12 2 2 2 13 13 13 15 15 15 2 2 11 11 15 15 2 2 11 11 13 13 9 9 16 16 9 9 13 13 10 10 12 12 5 5 9 9 7 7 12 12 8 8 13 13 16 16 20 20 7 7 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 16 16 17 17 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 14 14 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 15 15 15 15 15 15 13 13 13 13 16 16 16 16 17 17 17 17 15 15 15 15 18 18 18 18 19 19 19 19 19 19 19 19 12 18 13 19 3 4 10 3 4 10 3 4 10 13 16 13 16 13 16 5 15 5 15 5 15 3 4 9 3 4 9 3 4 9 12 17 12 17 12 17 6 14 6 14 6 14 10 17 10 17 7 18 7 18 8 19 8 19 6 10 6 10 19 20 19 20 18 21 18 21 17 21 17 21 178.9173 -1.0511 -178.9193 1.049 62.1957 -63.4536 179.4354 -172.0191 62.3316 -54.7794 -63.9989 170.3518 53.2408 164.118 -15.2385 36.3156 -143.0409 -64.9837 115.6598 17.0054 -163.6055 144.8284 -35.7825 -113.5664 65.8227 -62.1956 63.4537 -179.4353 172.0193 -62.3314 54.7796 63.9991 -170.3516 -53.2406 -164.1185 15.2383 -36.3161 143.0407 64.9833 -115.6599 -17.0048 163.605 -144.8281 35.7817 113.5667 -65.8235 0.0003 -179.4552 179.4556 0.0 -0.5839 179.3859 -179.8702 0.0995 0.5834 -179.3862 179.8701 -0.0996 -0.0007 179.3184 -179.3186 0.0005 179.8681 -0.0497 -0.0997 179.9825 -179.8681 0.0499 0.0996 -179.9824 0.0001 -179.9172 179.9172 -0.0001 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 138 138 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 23 23 23 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= 10731 NPrTT= 51126 LenC2= 9041 LenP2D= 27427. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 3.28D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00944 0.01036 0.01120 0.01390 0.01539 0.01757 0.01965 0.02002 0.02045 0.02100 0.02143 0.02168 0.02174 0.02188 0.03746 0.05207 0.06286 0.06946 0.07858 0.08090 0.08122 0.09996 0.10655 0.10754 0.13713 0.13921 0.15909 0.15997 0.16000 0.16390 0.20033 0.20235 0.20973 0.22492 0.23196 0.24693 0.24868 0.24911 0.24997 0.25236 0.25696 0.27074 0.28282 0.29076 0.29905 0.31848 0.32214 0.33036 0.34924 0.34969 0.35853 0.37326 0.39677 0.40081 0.41349 0.46643 0.46901 0.48778 0.49260 0.49293 0.49687 0.51146 0.51611 RFO step: Lambda=-6.32143828D-07. 1 2 0.00053108 0.00000043 0.00000053 0.00000033 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 3.45154 3.45155 3.49409 3.50648 3.34452 3.34452 2.64504 1.87002 2.64504 1.87002 2.99893 2.91546 2.93032 2.99893 2.91546 2.93032 2.69460 2.65131 2.65131 2.56734 2.68904 2.68905 2.65629 2.07331 2.07331 1.93565 1.93564 2.01036 2.07289 2.02026 1.72997 1.71498 1.86234 2.01036 2.07288 2.02026 1.72997 1.71498 1.86234 1.87392 1.99903 1.99903 1.98713 1.98712 1.61297 1.85501 2.31264 2.11431 1.85501 2.31265 2.11430 2.16155 2.24328 1.87622 2.16154 2.24328 1.87622 2.08788 2.14064 2.05458 2.08789 2.14063 2.05458 2.11415 2.08875 2.08016 2.11415 2.08874 2.08017 3.10658 -0.04941 -3.10656 0.04942 1.02931 -1.13663 3.09639 -3.02182 1.09543 -0.95474 -1.12797 2.98928 0.93911 2.81839 -0.37764 0.62910 -2.56693 -1.14316 1.94399 0.43088 -2.77575 2.58101 -0.62562 -1.91900 1.15755 -1.02932 1.13662 -3.09639 3.02182 -1.09543 0.95475 1.12796 -2.98928 -0.93911 -2.81841 0.37760 -0.62912 2.56689 1.14314 -1.94403 -0.43089 2.77575 -2.58102 0.62562 1.91899 -1.15756 0.00001 3.09474 -3.09470 0.00003 0.02875 -3.09915 3.10929 -0.01862 -0.02878 3.09913 -3.10933 0.01858 0.00001 3.07254 -3.07253 0.00000 -3.10886 0.01532 0.01860 -3.14041 3.10887 -0.01531 -0.01860 3.14041 0.00001 3.12427 -3.12426 0.00000 -0.00009 -0.00009 -0.00010 0.00005 -0.00025 -0.00025 0.00004 -0.00006 0.00004 -0.00006 0.00008 0.00000 0.00012 0.00008 0.00000 0.00012 0.00001 0.00002 0.00002 0.00007 0.00004 0.00005 0.00007 0.00005 0.00005 0.00003 0.00003 -0.00003 0.00002 0.00002 0.00001 0.00004 -0.00006 -0.00003 0.00002 0.00002 0.00001 0.00004 -0.00006 -0.00001 0.00003 0.00003 -0.00001 -0.00001 -0.00002 0.00001 -0.00005 0.00004 0.00001 -0.00005 0.00004 0.00002 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00006 0.00000 -0.00006 0.00006 0.00000 -0.00006 0.00002 -0.00004 0.00002 0.00002 -0.00004 0.00002 -0.00004 -0.00003 0.00004 0.00003 -0.00002 -0.00002 0.00001 -0.00001 0.00000 0.00003 -0.00006 -0.00005 -0.00003 -0.00002 -0.00001 0.00000 0.00001 -0.00004 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00002 0.00002 0.00002 -0.00001 0.00001 0.00000 -0.00003 0.00006 0.00005 0.00003 0.00002 0.00001 0.00000 -0.00001 0.00004 0.00002 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00002 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00017 -0.00017 -0.00009 -0.00035 -0.00011 -0.00011 0.00002 -0.00005 0.00002 -0.00005 0.00021 0.00002 0.00015 0.00021 0.00002 0.00015 0.00001 -0.00001 -0.00001 -0.00004 0.00006 0.00006 0.00001 0.00003 0.00003 -0.00012 -0.00012 -0.00015 0.00013 0.00002 -0.00012 0.00008 0.00001 -0.00015 0.00013 0.00002 -0.00012 0.00008 0.00001 0.00020 -0.00001 -0.00001 -0.00008 -0.00008 -0.00005 0.00003 -0.00005 0.00003 0.00003 -0.00005 0.00003 -0.00003 0.00000 0.00003 -0.00003 0.00000 0.00003 0.00008 -0.00004 -0.00004 0.00008 -0.00004 -0.00004 0.00001 -0.00008 0.00007 0.00001 -0.00008 0.00007 0.00038 0.00026 -0.00038 -0.00026 -0.00008 -0.00027 -0.00013 -0.00009 -0.00028 -0.00014 -0.00009 -0.00028 -0.00014 -0.00012 0.00023 0.00010 0.00045 0.00005 0.00040 0.00023 0.00016 0.00012 0.00005 0.00002 -0.00005 0.00008 0.00027 0.00013 0.00009 0.00028 0.00014 0.00009 0.00028 0.00014 0.00012 -0.00023 -0.00010 -0.00045 -0.00005 -0.00040 -0.00023 -0.00016 -0.00012 -0.00005 -0.00002 0.00005 0.00000 0.00030 -0.00030 0.00000 -0.00048 -0.00037 -0.00009 0.00003 0.00048 0.00037 0.00009 -0.00003 0.00000 -0.00007 0.00007 0.00000 0.00009 0.00000 -0.00003 -0.00011 -0.00009 0.00000 0.00003 0.00011 0.00000 -0.00009 0.00009 0.00000 -0.00030 -0.00030 -0.00052 0.00056 -0.00076 -0.00076 -0.00006 -0.00010 -0.00006 -0.00010 -0.00008 0.00009 0.00023 -0.00008 0.00009 0.00023 0.00015 0.00003 0.00003 0.00019 0.00002 0.00002 0.00014 0.00008 0.00008 0.00031 0.00031 0.00009 -0.00004 0.00009 0.00023 0.00019 -0.00052 0.00009 -0.00004 0.00009 0.00023 0.00019 -0.00052 -0.00029 0.00037 0.00037 -0.00022 -0.00022 0.00004 -0.00004 -0.00005 0.00007 -0.00004 -0.00005 0.00007 0.00010 0.00000 -0.00006 0.00010 0.00000 -0.00006 0.00011 0.00006 -0.00016 0.00011 0.00006 -0.00016 0.00008 -0.00016 0.00008 0.00008 -0.00016 0.00008 -0.00269 -0.00196 0.00270 0.00196 -0.00045 -0.00018 0.00010 -0.00029 -0.00001 0.00027 -0.00073 -0.00046 -0.00017 0.00011 -0.00030 -0.00016 -0.00057 -0.00033 -0.00073 -0.00060 -0.00016 -0.00032 0.00012 -0.00012 0.00032 0.00045 0.00018 -0.00010 0.00029 0.00001 -0.00027 0.00073 0.00046 0.00017 -0.00011 0.00030 0.00017 0.00057 0.00033 0.00073 0.00060 0.00016 0.00032 -0.00012 0.00012 -0.00032 0.00000 -0.00036 0.00036 0.00000 0.00078 0.00008 0.00032 -0.00039 -0.00078 -0.00008 -0.00032 0.00039 0.00000 0.00047 -0.00047 0.00000 -0.00034 -0.00064 0.00039 0.00008 0.00034 0.00064 -0.00039 -0.00008 0.00000 -0.00030 0.00030 0.00000 -0.00047 -0.00047 -0.00061 0.00020 -0.00087 -0.00087 -0.00004 -0.00015 -0.00004 -0.00015 0.00013 0.00011 0.00038 0.00013 0.00011 0.00038 0.00016 0.00001 0.00001 0.00015 0.00007 0.00007 0.00015 0.00012 0.00012 0.00020 0.00020 -0.00006 0.00009 0.00012 0.00011 0.00027 -0.00051 -0.00006 0.00009 0.00012 0.00011 0.00027 -0.00051 -0.00010 0.00036 0.00036 -0.00030 -0.00030 -0.00001 -0.00001 -0.00010 0.00010 -0.00001 -0.00010 0.00010 0.00007 -0.00001 -0.00004 0.00007 -0.00001 -0.00004 0.00018 0.00002 -0.00020 0.00018 0.00002 -0.00020 0.00009 -0.00024 0.00015 0.00009 -0.00024 0.00015 -0.00232 -0.00169 0.00232 0.00170 -0.00054 -0.00045 -0.00002 -0.00038 -0.00030 0.00013 -0.00083 -0.00074 -0.00031 -0.00001 -0.00007 -0.00007 -0.00013 -0.00028 -0.00034 -0.00037 0.00000 -0.00020 0.00017 -0.00010 0.00027 0.00054 0.00045 0.00002 0.00038 0.00030 -0.00013 0.00083 0.00074 0.00031 0.00001 0.00007 0.00007 0.00013 0.00028 0.00034 0.00037 0.00000 0.00020 -0.00017 0.00010 -0.00027 0.00000 -0.00006 0.00006 0.00000 0.00030 -0.00029 0.00023 -0.00036 -0.00030 0.00029 -0.00023 0.00036 0.00000 0.00040 -0.00040 0.00000 -0.00025 -0.00064 0.00036 -0.00003 0.00025 0.00064 -0.00036 0.00003 0.00000 -0.00039 0.00039 0.00000 3.45108 3.45108 3.49348 3.50668 3.34365 3.34365 2.64500 1.86987 2.64500 1.86987 2.99906 2.91557 2.93070 2.99906 2.91557 2.93070 2.69476 2.65132 2.65132 2.56749 2.68912 2.68912 2.65643 2.07343 2.07343 1.93585 1.93584 2.01030 2.07298 2.02038 1.73008 1.71525 1.86183 2.01030 2.07297 2.02038 1.73007 1.71525 1.86183 1.87382 1.99939 1.99940 1.98682 1.98682 1.61296 1.85500 2.31254 2.11441 1.85500 2.31255 2.11440 2.16161 2.24327 1.87618 2.16161 2.24327 1.87618 2.08807 2.14066 2.05438 2.08807 2.14066 2.05438 2.11424 2.08850 2.08031 2.11424 2.08849 2.08032 3.10426 -0.05110 -3.10424 0.05112 1.02877 -1.13708 3.09636 -3.02220 1.09513 -0.95461 -1.12879 2.98854 0.93880 2.81838 -0.37770 0.62903 -2.56705 -1.14344 1.94366 0.43052 -2.77574 2.58081 -0.62545 -1.91910 1.15782 -1.02878 1.13707 -3.09636 3.02220 -1.09513 0.95462 1.12879 -2.98854 -0.93879 -2.81841 0.37767 -0.62906 2.56702 1.14342 -1.94369 -0.43052 2.77574 -2.58082 0.62545 1.91910 -1.15783 0.00001 3.09468 -3.09464 0.00003 0.02906 -3.09944 3.10952 -0.01898 -0.02908 3.09942 -3.10956 0.01894 0.00001 3.07294 -3.07293 0.00001 -3.10912 0.01468 0.01896 -3.14043 3.10912 -0.01467 -0.01896 3.14044 0.00001 3.12388 -3.12387 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000245 0.000046 0.003235 0.000531 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.989851e-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 1 2 3 4 5 6 7 7 8 8 9 9 9 10 10 10 12 12 13 14 16 17 18 18 19 9 10 11 11 14 15 16 22 17 23 11 12 14 11 13 15 13 16 17 15 18 19 19 20 21 1.8265 1.8265 1.849 1.8555 1.7698 1.7698 1.3997 0.9896 1.3997 0.9896 1.587 1.5428 1.5507 1.587 1.5428 1.5507 1.4259 1.403 1.403 1.3586 1.423 1.423 1.4056 1.0971 1.0971 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-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 16 17 1 1 1 11 11 12 2 2 2 11 11 13 3 3 3 4 4 9 9 9 13 10 10 12 5 5 9 6 6 10 7 7 12 8 8 13 16 16 19 17 17 18 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 22 23 11 12 14 12 14 14 11 13 15 13 15 15 4 9 10 9 10 10 13 16 16 12 17 17 9 15 15 10 14 14 12 18 18 13 19 19 19 20 20 18 21 21 110.9046 110.9042 115.185 118.7677 115.7524 99.1199 98.2611 106.7039 115.1853 118.7673 115.7524 99.1197 98.2611 106.7042 107.3678 114.5358 114.5362 113.8539 113.8536 92.4163 106.2844 132.5044 121.141 106.2842 132.5051 121.1406 123.8475 128.5305 107.4993 123.8474 128.5304 107.4994 119.627 122.6496 117.7186 119.6271 122.6493 117.7187 121.1317 119.6763 119.1846 121.132 119.6759 119.1848 -DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 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 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 22 22 23 23 1 1 1 12 12 12 14 14 14 1 1 11 11 14 14 1 1 11 11 12 12 2 2 2 13 13 13 15 15 15 2 2 11 11 15 15 2 2 11 11 13 13 9 9 16 16 9 9 13 13 10 10 12 12 5 5 9 9 7 7 12 12 8 8 13 13 16 16 20 7 7 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 16 16 17 17 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 14 14 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 15 15 15 15 15 15 13 13 13 13 16 16 16 16 17 17 17 17 15 15 15 15 18 18 18 18 19 19 19 19 19 19 19 12 18 13 19 3 4 10 3 4 10 3 4 10 13 16 13 16 13 16 5 15 5 15 5 15 3 4 9 3 4 9 3 4 9 12 17 12 17 12 17 6 14 6 14 6 14 10 17 10 17 7 18 7 18 8 19 8 19 6 10 6 10 19 20 19 20 18 21 18 21 17 21 17 177.9937 -2.831 -177.9926 2.8318 58.9752 -65.124 177.4099 -173.1374 62.7634 -54.7027 -64.6277 171.2731 53.807 161.4819 -21.6371 36.0448 -147.0741 -65.4984 111.3826 24.6879 -159.0386 147.8808 -35.8456 -109.9506 66.323 -58.9756 65.1237 -177.4099 173.1375 -62.7633 54.7031 64.6275 -171.2733 -53.8069 -161.4832 21.635 -36.0461 147.0721 65.4972 -111.3846 -24.688 159.0386 -147.8814 35.8452 109.9501 -66.3233 0.0008 177.3153 -177.3131 0.0015 1.6474 -177.5682 178.1491 -1.0666 -1.6487 177.5672 -178.1513 1.0647 0.0004 176.0436 -176.0429 0.0003 -178.1247 0.8778 1.0655 -179.932 178.125 -0.877 -1.0655 179.9324 0.0005 179.0074 -179.0068 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 376.8344999999999 AuxInfo=1/0/N:18,19,16,17,12,13,14,15,9,10,11,5,6,1,2,3,4,7,8/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)(14,15)(16,17)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3/rA:23ClClClClClClOOCCCC3C3C3C3C3C3C3C3HHHH/rB:;;;;;;;s1;s2;s3s4s9s10;s9;s10s12;s5s9;s6s10s14;s7s12;s8s13;s16;s17s18;s18;s19;s7;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.596107 0.000000 3.519673 3.519676 0.000000 3.530968 3.530971 2.835849 0.000000 3.215618 5.479707 4.141561 5.479567 0.000000 5.479708 3.215615 4.141562 5.479567 3.517983 0.000000 2.898177 6.285364 5.738431 4.531152 4.573690 6.361885 0.000000 6.285363 2.898172 5.738428 4.531140 6.361897 4.573701 5.558575 0.000000 1.725052 3.982686 2.800945 2.799370 2.804582 3.995800 3.050676 4.701722 0.000000 3.982685 1.725052 2.800946 2.799370 3.995801 2.804582 4.701720 3.050677 2.302668 0.000000 2.861111 2.861113 1.741827 1.741703 3.900634 3.900635 4.321059 4.321055 1.599898 1.599898 0.000000 2.750455 3.944874 3.994009 2.995969 3.728070 4.350381 2.351047 3.670263 1.519826 2.366530 2.366969 0.000000 3.944875 2.750452 3.994008 2.995965 4.350386 3.728071 3.670263 2.351047 2.366531 1.519825 2.366968 1.429036 0.000000 2.775677 3.909343 3.017593 4.001948 1.670582 2.748655 4.040210 4.883762 1.539885 2.343002 2.374479 2.448771 2.816342 0.000000 3.909344 2.775677 3.017599 4.001950 2.748656 1.670582 4.883750 4.040215 2.343002 1.539886 2.374482 2.816335 2.448770 1.354260 0.000000 3.275981 5.151245 5.282268 3.895188 4.528984 5.517824 1.369122 4.191872 2.663380 3.687312 3.660371 1.383586 2.439237 3.590520 4.088545 0.000000 5.151245 3.275977 5.282266 3.895181 5.517831 4.528988 4.191872 1.369121 3.687313 2.663379 3.660368 2.439237 1.383585 4.088553 3.590519 2.823978 0.000000 4.686033 5.450082 6.333599 4.634864 5.681577 6.094987 2.457899 3.705918 3.904923 4.293612 4.619870 2.422247 2.800881 4.674118 4.870472 1.422854 2.435703 0.000000 5.450083 4.686031 6.333598 4.634861 6.094991 5.681577 3.705918 2.457899 4.293613 3.904923 4.619869 2.800881 2.422247 4.870480 4.674114 2.435702 1.422855 1.383909 0.000000 5.354869 6.522945 7.330738 5.529526 6.457970 7.101221 2.717385 4.600580 4.819920 5.379641 5.629891 3.404195 3.889922 5.611737 5.903312 2.175366 3.425434 1.089041 2.148740 0.000000 6.522945 5.354866 7.330736 5.529522 7.101227 6.457971 4.600579 2.717384 5.379642 4.819919 5.629889 3.889922 3.404194 5.903319 5.611733 3.425433 2.175366 2.148740 1.089041 2.479260 0.000000 3.807802 7.090853 6.709341 5.314016 5.430329 7.209856 0.991071 6.043434 4.035477 5.568488 5.257064 3.202364 4.403661 4.983387 5.787321 1.967758 4.682762 2.536691 3.909393 2.372449 4.634718 0.000000 7.090854 3.807802 6.709344 5.314020 7.209857 5.430327 6.043434 0.991071 5.568489 4.035478 5.257066 4.403661 3.202364 5.787325 4.983383 4.682761 1.967758 3.909392 2.536690 4.634717 2.372447 6.393882 0.000000 0.2696795 0.2656831 0.2172277 -100.71001 -18.80593 -18.80593 -10.03980 -10.01102 -10.01101 -9.98536 -9.98533 -9.97935 -9.97882 -9.93615 -9.93589 -9.93264 -9.93223 -9.21488 -9.21486 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36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 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-824.0281 -727.3025 -0.0278 29.2141 0.0488 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 376.8344999999999 AuxInfo=1/0/N:18,19,16,17,12,13,14,15,9,10,11,5,6,1,2,3,4,7,8/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)(14,15)(16,17)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3/rA:23ClClClClClClOOCCCC3C3C3C3C3C3C3C3HHHH/rB:;;;;;;;s1;s2;s3s4s9s10;s9;s10s12;s5s9;s6s10s14;s7s12;s8s13;s16;s17s18;s18;s19;s7;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.698597 0.000000 3.536226 3.536248 0.000000 3.599000 3.598996 2.984981 0.000000 3.400248 5.645260 4.330235 5.711706 0.000000 5.645260 3.400247 4.330253 5.711703 3.563558 0.000000 3.118745 6.485559 5.932677 4.706688 4.633536 6.456815 0.000000 6.485555 3.118744 5.932685 4.706620 6.456888 4.633617 5.674359 0.000000 1.826479 4.048736 2.893825 2.888464 2.931570 4.093734 3.138520 4.780283 0.000000 4.048733 1.826480 2.893832 2.888458 4.093737 2.931569 4.780274 3.138539 2.291129 0.000000 2.884684 2.884690 1.848992 1.855549 4.022384 4.022387 4.423845 4.423834 1.586965 1.586965 0.000000 2.903189 4.068689 4.122357 3.082264 3.834851 4.448297 2.422639 3.736356 1.542795 2.376379 2.382186 0.000000 4.068690 2.903185 4.122359 3.082251 4.448316 3.834851 3.736358 2.422641 2.376382 1.542796 2.382183 1.425920 0.000000 2.863860 3.992955 3.100968 4.115518 1.769846 2.823778 4.092912 4.945854 1.550659 2.348877 2.372798 2.481937 2.845572 0.000000 3.992952 2.863861 3.100974 4.115516 2.823778 1.769846 4.945803 4.092970 2.348875 1.550659 2.372798 2.845560 2.481942 1.358577 0.000000 3.451047 5.320228 5.433637 4.020774 4.577606 5.586310 1.399693 4.276034 2.696963 3.723613 3.710235 1.403012 2.463915 3.608129 4.114275 0.000000 5.320220 3.451046 5.433637 4.020734 5.586349 4.577633 4.276034 1.399694 3.723613 2.696972 3.710226 2.463909 1.403011 4.114299 3.608153 2.877034 0.000000 4.857330 5.621739 6.479139 4.753271 5.696717 6.120587 2.476509 3.756227 3.924089 4.314979 4.660498 2.418789 2.802660 4.672135 4.872219 1.422981 2.463530 0.000000 5.621728 4.857335 6.479137 4.753250 6.120610 5.696724 3.756225 2.476508 4.314972 3.924095 4.660492 2.802652 2.418790 4.872229 4.672144 2.463526 1.422982 1.405646 0.000000 5.550880 6.702241 7.494348 5.665292 6.465038 7.114680 2.730669 4.637262 4.857593 5.410017 5.689034 3.417165 3.899630 5.617686 5.909461 2.185070 3.449208 1.097148 2.164164 0.000000 6.702230 5.550880 7.494344 5.665261 7.114713 6.465052 4.637266 2.730659 5.410011 4.857598 5.689025 3.899623 3.417165 5.909476 5.617699 3.449207 2.185067 2.164167 1.097149 2.475643 0.000000 4.037260 7.276496 6.901570 5.477085 5.478522 7.275401 0.989572 6.121376 4.116080 5.628186 5.350767 3.252713 4.444131 5.027866 5.832365 1.981624 4.735942 2.535832 3.933217 2.366150 4.638923 0.000000 7.276482 4.037263 6.901572 5.477001 7.275478 5.478613 6.121367 0.989572 5.628188 4.116097 5.350750 4.444121 3.252710 5.832415 5.027925 4.735933 1.981620 3.933208 2.535822 4.638907 2.366129 6.431023 0.000000 0.2526002 0.2497677 0.2107695 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= 235 235 235 235 235 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 10731 NPrTT= 51126 LenC2= 8979 LenP2D= 27092. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 3.49D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 234 234 234 237 237 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -3330.80918133289 -3330.86188415629 -0.052702823401 -3330.99817249860 -0.136288342303 -3331.01504928645 -0.016876787849 -3331.03123988946 -0.016190603017 -3331.03206755342 -0.000827663959 -3331.03219079017 -0.000123236749 -3331.03219786337 -0.000007073197 -3331.03219955211 -0.000001688744 -3331.03254176975 -0.000342217638 -3331.03254283349 -0.000001063736 -3331.03254275360 0.000000079888 -3331.03254286015 -0.000000106549 -3331.03254286739 -0.000000007244 -3331.03254286812 -0.000000000729 -3331.03254286804 0.000000000081 -3331.03254286805 -0.000000000015 -3331.03254287 17 3.322273653432e+03 -1.293521878802e+04 3.760966615250e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 203096 IEndB= 203096 NGot= 402653184 MDV= 402527491 LenX= 402527491 LenY= 402466534 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 2.39322010e+00 -1.18758406e-03 6.03075132e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 17 17 17 17 17 17 8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 -0.015068265 -0.042659273 -0.018027882 -0.015023195 0.042671613 -0.018037737 -0.050329197 0.000025306 -0.008833760 0.026751297 -0.000018607 -0.044282287 -0.022858348 -0.032967313 0.039603938 -0.022823540 0.033000833 0.039597310 0.009699069 -0.028146931 0.002485951 0.009728363 0.028137950 0.002479375 0.010272934 0.037385274 0.010270484 0.010233924 -0.037394389 0.010280179 0.015715678 -0.000003775 0.040500952 0.001090359 0.023746577 0.000536999 0.001064176 -0.023745847 0.000543559 0.016334570 0.028372080 -0.029512890 0.016303121 -0.028396639 -0.029508241 0.005506369 0.007176175 0.001183356 0.005499697 -0.007182552 0.001185019 -0.003940220 -0.012611569 -0.000761053 -0.003927026 0.012613995 -0.000764316 0.004766451 -0.002599885 0.000813950 0.004769653 0.002595833 0.000813503 -0.001882663 0.000334820 -0.000283065 -0.001883205 -0.000333677 -0.000283344 0.050329197 0.020457729 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -3331.06795194193 -3331.06796881469 -0.000016872762 -3331.06796843244 0.000000382248 -3331.06796911415 -0.000000681708 -3331.06796912720 -0.000000013049 -3331.06796914616 -0.000000018963 -3331.06796914676 -0.000000000593 -3331.06796914681 -0.000000000049 -3331.06796915 8 3.320757953477e+03 -1.279984332040e+04 3.694073103205e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 203096 IEndB= 203096 NGot= 402653184 MDV= 402527491 LenX= 402527491 LenY= 402466534 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. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.735833 -100.735833 -100.718022 -100.717580 -100.712967 -100.712967 -18.813184 -18.813182 -10.056026 -10.029454 -10.029447 -9.997809 -9.997545 -9.997523 -9.997307 -9.954195 -9.953924 -9.943000 -9.942666 -9.214537 -9.214512 -9.196807 -9.196323 -9.191826 -9.191789 -7.040844 -7.040842 -7.026479 -7.026477 -7.025588 -7.025582 -7.023515 -7.022923 -7.018578 -7.018577 -7.008356 -7.008213 -7.007953 -7.007822 -7.003380 -7.003380 -7.002938 -7.002938 -0.994616 -0.993589 -0.911842 -0.832428 -0.818435 -0.813479 -0.790321 -0.785366 -0.764147 -0.760376 -0.709658 -0.705830 -0.650895 -0.648336 -0.592428 -0.587918 -0.547507 -0.519306 -0.512072 -0.496730 -0.483657 -0.469469 -0.444272 -0.443276 -0.429175 -0.422097 -0.404438 -0.390866 -0.387903 -0.386868 -0.380137 -0.380082 -0.357773 -0.347188 -0.333376 -0.329368 -0.314155 -0.307197 -0.296566 -0.294100 -0.285349 -0.284276 -0.278142 -0.277611 -0.271791 -0.270127 -0.267950 -0.262070 -0.256182 -0.224619 -0.207611 -0.094519 -0.091039 -0.058843 -0.051977 -0.037542 -0.031129 -0.011756 -0.009565 -0.004529 0.006719 0.020814 0.056445 0.061975 0.097705 0.100889 0.121813 0.129053 0.147899 0.150641 0.168822 0.189573 0.200925 0.221029 0.225891 0.232197 0.234321 0.246421 0.273544 0.275813 0.280994 0.302131 0.304805 0.313508 0.321933 0.326423 0.338856 0.349238 0.358237 0.362315 0.363680 0.374013 0.386874 0.392929 0.402835 0.409222 0.433770 0.439258 0.452590 0.469911 0.470788 0.478713 0.484174 0.488457 0.513453 0.533186 0.534211 0.542121 0.571711 0.587307 0.588639 0.593832 0.613319 0.632737 0.634022 0.646417 0.655454 0.655716 0.667599 0.674971 0.688696 0.697428 0.712482 0.719708 0.723385 0.730712 0.739578 0.740055 0.772877 0.773662 0.791374 0.795971 0.803460 0.811331 0.848871 0.863555 0.869923 0.896364 0.897767 0.945367 0.949125 0.973460 0.978256 1.000759 1.024946 1.068457 1.077995 1.109391 1.115945 1.131757 1.149828 1.150398 1.156624 1.205737 1.234991 1.249087 1.367314 1.385943 1.682730 1.753853 5.823053 5.839432 5.846070 5.860622 5.864164 5.866531 5.877581 5.879210 5.885877 5.897538 5.903218 5.916016 5.921885 5.923803 5.937020 5.950613 5.951829 5.953765 8.680765 8.709491 8.838060 8.902865 8.906174 8.969113 22.246712 22.423118 22.477363 22.542191 22.547614 22.602024 22.609754 22.667768 22.674556 22.687146 22.777938 41.490940 41.515849 217.564025 217.599031 217.750214 217.822699 217.832186 217.903524 137.016782 137.016875 137.016837 137.016867 137.016697 137.016845 29.116385 29.116772 15.959593 15.958056 15.958758 15.954307 15.954394 15.956756 15.955721 15.952452 15.952158 15.954182 15.955146 21.398691 21.398648 21.398361 21.398380 21.398555 21.398417 20.478655 20.478683 20.498145 20.498193 20.498931 20.499053 20.478247 20.478426 20.478112 20.478132 20.498233 20.498170 20.498195 20.498093 20.498102 20.498103 20.498665 20.498665 2.563490 2.586384 1.528809 2.455248 2.522160 1.955145 2.910626 2.535994 2.590002 3.021100 1.988757 2.004839 2.190524 2.271678 1.984947 1.623552 1.740807 2.009028 1.664026 1.922305 1.797615 1.876925 1.418115 1.638181 1.571214 1.819176 1.915516 1.953204 2.171935 1.511067 1.998417 1.757770 1.710256 1.821169 2.107484 2.237586 2.268087 2.210556 2.421993 2.352042 2.050868 2.376052 2.325731 2.439309 2.385348 2.351684 2.514620 2.470053 1.818885 1.995426 1.935833 1.612653 2.831622 2.452002 1.775506 2.762851 2.352198 2.802347 2.724295 2.980474 1.595473 1.584472 1.754206 1.977480 1.959008 1.944048 2.116341 2.049138 1.907467 1.847442 2.042117 2.318000 1.910721 1.489736 1.248683 1.552266 1.453628 1.811542 1.956778 1.564797 1.785734 1.649094 2.057340 1.854836 1.916416 1.814248 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0.00511 -0.04711 -0.02106 -0.02191 -0.03903 -0.00302 -0.07309 0.03156 -0.00649 -0.00057 -0.00143 -0.00514 -0.00607 0.00336 0.00055 0.00441 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 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 5 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 6 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 0.74385 1.22398 0.97528 1.00895 1.09925 0.91274 1.80291 1.78311 1.80099 0.22687 0.22899 0.22725 0.93049 0.67251 0.90347 0.91507 0.56371 0.90156 0.74385 1.22398 0.97528 1.00895 1.09925 0.91274 1.80291 1.78310 1.80099 0.22687 0.22899 0.22725 0.93061 0.67242 0.90344 0.91524 0.56359 0.90151 0.74386 1.22397 0.97510 1.00991 1.10011 0.89376 1.78088 1.80319 1.80269 0.22939 0.22697 0.22705 0.64156 0.93256 0.92591 0.50533 0.93989 0.91498 0.74386 1.22397 0.97503 1.01020 1.09776 0.89527 1.79847 1.80308 1.78519 0.22759 0.22707 0.22901 0.86971 0.93016 0.69706 0.83383 0.94469 0.58982 0.74385 1.22398 0.97519 1.00897 1.10193 0.91103 1.79976 1.79507 1.79220 0.22742 0.22737 0.22780 0.88670 0.83206 0.79297 0.88561 0.77140 0.73003 0.74385 1.22398 0.97519 1.00897 1.10193 0.91103 1.79977 1.79506 1.79220 0.22742 0.22737 0.22780 0.88684 0.83187 0.79302 0.88580 0.77114 0.73010 1.13231 0.85942 0.95053 0.89764 1.12617 1.01264 1.31546 0.32243 0.27017 0.51563 1.13231 0.85942 0.95053 0.89764 1.12600 1.01281 1.31547 0.32222 0.27037 0.51564 1.17451 0.81370 0.70010 0.88515 0.88982 0.77626 0.84593 0.12740 0.09526 0.02827 1.17451 0.81370 0.70010 0.88515 0.88984 0.77625 0.84592 0.12746 0.09520 0.02827 1.17489 0.81351 0.72132 0.84802 0.73736 0.86504 0.78436 0.23843 0.14517 0.15024 1.17429 0.81382 0.74540 0.36128 0.87428 0.90280 0.83594 -0.17302 -0.16363 0.20963 1.17429 0.81382 0.74540 0.36128 0.87434 0.90274 0.83594 -0.17295 -0.16371 0.20963 1.17442 0.81394 0.73384 0.62273 0.85353 0.87851 0.81336 0.17134 -0.07476 0.02839 1.17442 0.81394 0.73384 0.62273 0.85357 0.87845 0.81338 0.17137 -0.07481 0.02840 1.17438 0.81388 0.76563 0.37095 0.95238 0.76765 0.83221 0.03432 0.01912 0.18905 1.17438 0.81388 0.76563 0.37096 0.95238 0.76765 0.83222 0.03430 0.01913 0.18905 1.17433 0.81411 0.74659 0.53901 0.91095 0.91543 0.80317 0.09081 0.10311 0.26333 1.17433 0.81411 0.74659 0.53901 0.91099 0.91539 0.80317 0.09094 0.10298 0.26333 0.51190 0.26445 0.51190 0.26445 0.48318 0.15226 0.48318 0.15226 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 Cl Cl Cl Cl Cl Cl O O C C C C C C C C C C C H H H H 0.079016 0.079017 0.122875 0.118224 0.066656 0.066656 -0.402401 -0.402401 -0.336401 -0.336400 -0.478347 0.419238 0.419232 -0.015288 -0.015289 0.080433 0.080437 -0.360841 -0.360840 0.223649 0.223648 0.364563 0.364562 0.00000 2.64708073e+00 -1.32953192e-03 7.30050651e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.7282 -0.0034 1.8556 6.9794 -126.4498 -146.0628 -154.0863 -0.0099 1.6004 -0.0020 15.7499 -3.8632 -11.8867 -0.0099 1.6004 -0.0020 289.9664 -0.1930 35.3228 117.3960 -0.0297 25.6543 61.5817 -0.0376 19.0821 -0.0108 -2839.3016 -2605.5339 -1924.8124 0.2988 92.6137 -0.1433 -0.0113 -0.2596 0.0476 -768.1945 -870.9843 -768.5779 -0.0309 29.6019 0.0467 0 -3331.0679691 9.85E-9 1.032E-4 11.709656,-2.8721993,-8.8374567,-0.0073716,1.189875,-0.0014554 C01 [X(C11H4Cl6O2)] 2.6470807 -0.0013295 0.7300507 @ -0.000000418 0.000089095 0.000017290 -0.000000507 -0.000089034 0.000017334 0.000109371 -0.000000034 -0.000034009 0.000053868 -0.000000025 -0.000023197 0.000081795 0.000157558 -0.000167312 0.000081637 -0.000157661 -0.000167241 0.000093945 -0.000048010 0.000051310 0.000094064 0.000047925 0.000051484 0.000042892 -0.000197506 -0.000150388 0.000043081 0.000197353 -0.000150466 -0.000266698 0.000000191 -0.000036152 0.000018890 0.000092240 0.000018378 0.000018812 -0.000092288 0.000018445 -0.000061943 -0.000188595 0.000318133 -0.000061672 0.000188773 0.000318142 -0.000082948 -0.000095746 0.000024636 -0.000082817 0.000095821 0.000024571 -0.000008965 0.000037892 -0.000022824 -0.000008958 -0.000037906 -0.000022739 0.000026678 -0.000048625 0.000008756 0.000026734 0.000048545 0.000008760 -0.000058446 0.000006079 -0.000051433 -0.000058393 -0.000006042 -0.000051479 376.8344999999999 AuxInfo=1/0/N:18,19,16,17,12,13,14,15,9,10,11,5,6,1,2,3,4,7,8/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)(14,15)(16,17)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3/rA:23ClClClClClClOOCCCC3C3C3C3C3C3C3C3HHHH/rB:;;;;;;;s1;s2;s3s4s9s10;s9;s10s12;s5s9;s6s10s14;s7s12;s8s13;s16;s17s18;s18;s19;s7;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000228946 EM64L-G09RevD.01 6-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C11H4Cl6O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 376.8344999999999 0 1 AuxInfo=1/0/N:18,19,16,17,12,13,14,15,9,10,11,5,6,1,2,3,4,7,8/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)(14,15)(16,17)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3/rA:23ClClClClClClOOCCCC3C3C3C3C3C3C3C3HHHH/rB:;;;;;;;s1;s2;s3s4s9s10;s9;s10s12;s5s9;s6s10s14;s7s12;s8s13;s16;s17s18;s18;s19;s7;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21769.inp" -scrdir="/scratch/" chk=000228946-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 000228946 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 35 35 35 35 35 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 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 3 3 3 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000313 0.000108 0.010417 0.003024 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.581790e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2453.9442324926 246 544 246 94 94 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 23 23 23 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 0 376.8344999999999 AuxInfo=1/0/N:18,19,16,17,12,13,14,15,9,10,11,5,6,1,2,3,4,7,8/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)(14,15)(16,17)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3/rA:23ClClClClClClOOCCCC3C3C3C3C3C3C3C3HHHH/rB:;;;;;;;s1;s2;s3s4s9s10;s9;s10s12;s5s9;s6s10s14;s7s12;s8s13;s16;s17s18;s18;s19;s7;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.698597 0.000000 3.536226 3.536248 0.000000 3.599000 3.598996 2.984982 0.000000 3.400247 5.645261 4.330235 5.711706 0.000000 5.645260 3.400247 4.330253 5.711704 3.563559 0.000000 3.118746 6.485559 5.932678 4.706689 4.633536 6.456816 0.000000 6.485555 3.118744 5.932685 4.706619 6.456889 4.633617 5.674359 0.000000 1.826479 4.048736 2.893825 2.888464 2.931570 4.093734 3.138521 4.780283 0.000000 4.048733 1.826480 2.893832 2.888459 4.093737 2.931569 4.780274 3.138539 2.291129 0.000000 2.884683 2.884690 1.848992 1.855549 4.022384 4.022388 4.423845 4.423834 1.586965 1.586966 0.000000 2.903189 4.068690 4.122357 3.082263 3.834851 4.448298 2.422639 3.736357 1.542795 2.376379 2.382186 0.000000 4.068691 2.903185 4.122359 3.082251 4.448316 3.834851 3.736358 2.422641 2.376382 1.542796 2.382184 1.425920 0.000000 2.863859 3.992955 3.100967 4.115518 1.769846 2.823778 4.092912 4.945854 1.550659 2.348877 2.372798 2.481936 2.845572 0.000000 3.992952 2.863861 3.100974 4.115516 2.823779 1.769846 4.945803 4.092969 2.348875 1.550659 2.372798 2.845560 2.481942 1.358577 0.000000 3.451047 5.320228 5.433637 4.020773 4.577605 5.586310 1.399693 4.276035 2.696964 3.723613 3.710235 1.403011 2.463915 3.608128 4.114274 0.000000 5.320220 3.451046 5.433637 4.020733 5.586349 4.577634 4.276034 1.399694 3.723613 2.696971 3.710226 2.463909 1.403010 4.114299 3.608153 2.877034 0.000000 4.857330 5.621740 6.479140 4.753271 5.696716 6.120587 2.476509 3.756227 3.924089 4.314979 4.660499 2.418789 2.802660 4.672135 4.872219 1.422981 2.463530 0.000000 5.621728 4.857335 6.479137 4.753250 6.120610 5.696724 3.756225 2.476508 4.314973 3.924095 4.660492 2.802652 2.418790 4.872229 4.672144 2.463526 1.422983 1.405646 0.000000 5.550880 6.702242 7.494348 5.665292 6.465038 7.114681 2.730669 4.637262 4.857594 5.410017 5.689035 3.417166 3.899630 5.617685 5.909461 2.185070 3.449209 1.097149 2.164165 0.000000 6.702230 5.550881 7.494344 5.665260 7.114713 6.465053 4.637265 2.730659 5.410012 4.857598 5.689025 3.899623 3.417164 5.909476 5.617699 3.449207 2.185067 2.164167 1.097149 2.475643 0.000000 4.037260 7.276497 6.901570 5.477085 5.478521 7.275401 0.989572 6.121376 4.116080 5.628186 5.350767 3.252713 4.444131 5.027866 5.832365 1.981624 4.735942 2.535832 3.933217 2.366149 4.638923 0.000000 7.276481 4.037264 6.901572 5.477001 7.275478 5.478613 6.121366 0.989572 5.628188 4.116096 5.350750 4.444121 3.252709 5.832415 5.027925 4.735932 1.981619 3.933208 2.535822 4.638907 2.366129 6.431023 0.000000 C11H4Cl6O2 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 0 376.8344999999999 AuxInfo=1/0/N:18,19,16,17,12,13,14,15,9,10,11,5,6,1,2,3,4,7,8/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)(14,15)(16,17)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3/rA:23ClClClClClClOOCCCC3C3C3C3C3C3C3C3HHHH/rB:;;;;;;;s1;s2;s3s4s9s10;s9;s10s12;s5s9;s6s10s14;s7s12;s8s13;s16;s17s18;s18;s19;s7;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.2526002 0.2497677 0.2107695 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= 10731 NPrTT= 51126 LenC2= 8979 LenP2D= 27092. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 3.49D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 237 237 237 237 237 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -3330.86283496681 -3330.57361996228 0.289215004535 -3330.92893522519 -0.355315262912 -3330.99861067971 -0.069675454515 -3331.05195436905 -0.053343689344 -3331.06482008447 -0.012865715418 -3331.06695804004 -0.002137955572 -3331.06738575125 -0.000427711210 -3331.06740798400 -0.000022232753 -3331.06741114937 -0.000003165365 -3331.06795136979 -0.000540220424 -3331.06795202677 -0.000000656979 -3331.06795169287 0.000000333898 -3331.06795223328 -0.000000540410 -3331.06795225753 -0.000000024247 -3331.06795226062 -0.000000003089 -3331.06795226065 -0.000000000036 -3331.06795226061 0.000000000048 -3331.06795226063 -0.000000000019 -3331.06795226 19 3.320757621775e+03 -1.279984250464e+04 3.694072698109e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 203488 IEndB= 203488 NGot= 402653184 MDV= 402527099 LenX= 402527099 LenY= 402466142 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 402652704 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 770000000 NMat= 72 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 72 NMatS0= 72 NMatT0= 0 NMatD0= 72 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.98D-14 1.39D-09 XBig12= 4.53D+02 1.21D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.98D-14 1.39D-09 XBig12= 1.55D+02 2.86D+00. 69 vectors produced by pass 2 Test12= 1.98D-14 1.39D-09 XBig12= 1.25D+00 2.20D-01. 69 vectors produced by pass 3 Test12= 1.98D-14 1.39D-09 XBig12= 2.37D-03 5.33D-03. 68 vectors produced by pass 4 Test12= 1.98D-14 1.39D-09 XBig12= 1.54D-06 1.51D-04. 31 vectors produced by pass 5 Test12= 1.98D-14 1.39D-09 XBig12= 3.99D-10 1.87D-06. 3 vectors produced by pass 6 Test12= 1.98D-14 1.39D-09 XBig12= 1.04D-13 4.04D-08. 3 vectors produced by pass 7 Test12= 1.98D-14 1.39D-09 XBig12= 5.77D-16 2.65D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 381 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 178.03 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 195.588 -0.001 203.029 -1.327 0.000 135.459 353.272 -0.008 444.198 -0.733 0.001 226.854 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2629.100S Sat Jan 6 05:24:21 2018 -100.73583 -100.73583 -100.71802 -100.71758 -100.71298 -100.71298 -18.81318 -18.81318 -10.05603 -10.02946 -10.02945 -9.99781 -9.99756 -9.99753 -9.99731 -9.95421 -9.95394 -9.94301 -9.94267 -9.21453 -9.21451 -9.19680 -9.19632 -9.19184 -9.19180 -7.04084 -7.04084 -7.02648 -7.02648 -7.02559 -7.02558 -7.02351 -7.02292 -7.01859 -7.01859 -7.00835 -7.00821 -7.00795 -7.00782 -7.00339 -7.00339 -7.00295 -7.00295 -0.99462 -0.99359 -0.91184 -0.83243 -0.81844 -0.81348 -0.79032 -0.78537 -0.76415 -0.76037 -0.70966 -0.70583 -0.65090 -0.64834 -0.59243 -0.58792 -0.54751 -0.51931 -0.51207 -0.49673 -0.48366 -0.46947 -0.44428 -0.44328 -0.42918 -0.42210 -0.40444 -0.39087 -0.38791 -0.38687 -0.38014 -0.38009 -0.35778 -0.34719 -0.33338 -0.32937 -0.31415 -0.30719 -0.29657 -0.29409 -0.28535 -0.28428 -0.27814 -0.27761 -0.27180 -0.27012 -0.26795 -0.26207 -0.25619 -0.22462 -0.20762 -0.09452 -0.09103 -0.05884 -0.05198 -0.03754 -0.03113 -0.01176 -0.00956 -0.00453 0.00672 0.02081 0.05643 0.06198 0.09770 0.10089 0.12181 0.12905 0.14790 0.15063 0.16883 0.18955 0.20091 0.22099 0.22589 0.23204 0.23431 0.24640 0.27351 0.27579 0.28089 0.30213 0.30479 0.31349 0.32195 0.32640 0.33881 0.34923 0.35822 0.36233 0.36368 0.37400 0.38685 0.39288 0.40280 0.40919 0.43380 0.43921 0.45255 0.46992 0.47078 0.47869 0.48420 0.48843 0.51346 0.53316 0.53426 0.54211 0.57168 0.58733 0.58855 0.59380 0.61333 0.63273 0.63404 0.64640 0.65544 0.65573 0.66763 0.67496 0.68870 0.69744 0.71250 0.71972 0.72341 0.73073 0.73963 0.74007 0.77293 0.77367 0.79146 0.79593 0.80352 0.81134 0.84888 0.86355 0.86991 0.89631 0.89776 0.94532 0.94911 0.97346 0.97827 1.00074 1.02495 1.06841 1.07798 1.10940 1.11591 1.13174 1.14979 1.15047 1.15659 1.20573 1.23487 1.24911 1.36730 1.38593 1.68273 1.75383 5.82307 5.83943 5.84610 5.86063 5.86417 5.86655 5.87759 5.87920 5.88587 5.89752 5.90321 5.91602 5.92188 5.92383 5.93702 5.95062 5.95183 5.95377 8.68076 8.70949 8.83805 8.90288 8.90618 8.96912 22.24670 22.42311 22.47736 22.54218 22.54760 22.60202 22.60975 22.66776 22.67455 22.68713 22.77792 41.49093 41.51584 217.56402 217.59903 217.75021 217.82270 217.83218 217.90351 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 Cl Cl Cl Cl Cl Cl O O C C C C C C C C C C C H H H H 0.079049 0.079049 0.122924 0.118253 0.066657 0.066656 -0.402419 -0.402418 -0.336373 -0.336372 -0.478349 0.418971 0.418963 -0.015328 -0.015327 0.080625 0.080629 -0.360818 -0.360817 0.223659 0.223657 0.364565 0.364565 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl Cl Cl Cl Cl Cl O O C C C C C C C C C C C 0.079049 0.079049 0.122924 0.118253 0.066657 0.066656 -0.037854 -0.037854 -0.336373 -0.336372 -0.478349 0.418971 0.418963 -0.015328 -0.015327 0.080625 0.080629 -0.137159 -0.137160 0.00000 2.55170959e+00 2.06151436e-04 -1.01458933e+00 1.95588098e+02 -1.06236867e-03 2.03028674e+02 -1.32669615e+00 2.87513444e-05 1.35459143e+02 -6.7541 -5.1421 0.0011 0.0026 0.0028 3.2458 59.3668 64.1274 79.8202 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 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 59.3656 64.1269 79.8122 80.1942 118.3374 126.3063 146.2894 151.6349 153.9041 154.2490 164.7992 166.1240 235.5463 267.6403 275.3924 278.4909 306.2609 313.3075 327.8145 336.9938 350.9494 362.9700 378.4949 428.1353 473.4835 485.2203 508.6164 567.9373 570.4173 618.7994 650.2217 662.9250 669.1430 709.3232 742.6431 762.9108 781.9976 842.2921 860.0955 894.4940 898.0825 900.2464 985.9845 1020.4376 1043.6203 1088.8769 1106.4971 1125.0702 1163.3963 1194.9420 1239.5555 1253.1028 1255.0958 1391.3771 1431.5434 1480.8426 1605.5028 1636.4113 1636.5984 3120.0937 3142.4325 3576.7790 3577.8560 9.6659 9.8276 18.2908 22.4452 29.1402 7.0820 30.8086 31.8339 29.1303 20.0734 14.1219 18.5266 13.7401 11.8556 5.8402 10.3305 1.1021 1.3142 9.6967 24.3976 29.2305 5.3976 9.5827 9.6926 7.9541 6.3970 5.8335 4.8068 6.4630 7.9628 9.3095 8.5685 8.8039 9.6263 10.1150 10.7687 1.5453 12.2139 10.4082 10.1258 1.3540 8.5400 11.8672 4.0922 8.1178 7.2763 6.9057 2.4608 1.2230 2.1807 1.9505 5.8864 2.0449 4.4742 5.3199 3.1194 11.9869 7.1950 7.8015 1.0867 1.0969 1.0662 1.0664 0.0201 0.0238 0.0686 0.0850 0.2404 0.0666 0.3885 0.4313 0.4065 0.2814 0.2260 0.3012 0.4492 0.5004 0.2610 0.4721 0.0609 0.0760 0.6139 1.6325 2.1212 0.4190 0.8088 1.0468 1.0506 0.8874 0.8891 0.9135 1.2390 1.7965 2.3190 2.2186 2.3225 2.8536 3.2868 3.6928 0.5568 5.1054 4.5365 4.7735 0.6435 4.0778 6.7973 2.5106 5.2092 5.0830 4.9815 1.8352 0.9753 1.8346 1.7657 5.4459 1.8979 5.1034 6.4234 4.0303 18.2044 11.3519 12.3116 6.2332 6.3818 8.0366 8.0429 3.2803 0.0726 1.0690 0.1748 0.1135 1.8961 0.0386 0.2228 0.0854 0.7884 2.5731 0.7125 1.9371 4.1857 37.1697 0.2375 0.0927 199.2154 11.3690 1.2046 0.1513 0.0070 4.1541 0.9659 9.7537 18.3944 3.2040 68.0890 6.3265 0.8916 21.4611 65.1228 7.9619 75.5867 0.9434 81.0066 59.0602 43.0242 0.0233 6.8723 0.0301 0.1149 44.9183 13.7326 0.7973 2.4085 185.9500 142.3482 0.1888 36.4620 129.2004 27.3853 160.1076 1.9883 7.1848 164.8007 52.2427 14.6334 11.3519 12.3120 13.9119 71.9016 18.0263 17 17 17 17 17 17 8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 -0.03 -0.01 0.11 -0.03 0.01 0.11 -0.04 0.00 0.05 -0.06 0.00 0.09 0.23 0.01 -0.07 0.23 -0.01 -0.07 -0.10 0.00 -0.12 -0.10 0.00 -0.12 -0.03 0.00 0.09 -0.03 0.00 0.09 -0.04 0.00 0.08 -0.03 0.00 0.07 -0.03 0.00 0.07 0.02 0.00 0.06 0.02 0.00 0.06 -0.08 0.00 -0.10 -0.08 0.00 -0.10 -0.12 0.00 -0.26 -0.12 0.00 -0.26 -0.16 0.00 -0.40 -0.16 0.00 -0.40 -0.14 0.01 -0.27 -0.14 -0.01 -0.27 0.07 -0.02 0.08 -0.07 -0.02 -0.08 0.00 0.00 0.00 0.00 -0.07 0.00 -0.09 0.07 0.11 0.09 0.07 -0.11 -0.13 -0.02 -0.40 0.13 -0.02 0.40 0.00 -0.01 0.01 0.00 -0.01 -0.01 0.00 -0.02 0.00 -0.01 -0.02 -0.04 0.01 -0.02 0.04 -0.02 0.03 0.02 0.02 0.03 -0.02 -0.05 -0.01 -0.17 0.05 -0.01 0.17 -0.03 0.00 -0.10 0.03 0.00 0.10 -0.06 0.00 -0.19 0.06 0.00 0.19 -0.15 0.00 -0.42 0.15 0.00 0.42 -0.15 0.00 -0.04 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