Gaussian 09 GINC-KIMIK2030 CBGUSER 000188417 EM64L-G09RevD.01 25-Oct-2017 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 358.00459999999975 0 1 AuxInfo=1/0/N:22,20,21,15,16,11,12,8,9,18,10,6,5,14,19,7,17,13,2,4,3,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:32ClClClClC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s5;s5;s5;s6;s6s8;s6s9;s1s7;s2s7;s10;s10;s3s13;s14;s4s17s18;s15;s16;s20s21;s8;s9;s11;s12;s15;s16;s18;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4949.inp" -scrdir="/scratch/" chk=000188417.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000188417 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 35 35 35 35 12 12 12 12 12 12 12 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 34.9688527 34.9688527 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 2 3 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 12 13 14 15 15 16 16 17 18 18 20 20 21 21 22 13 14 17 19 7 8 9 10 11 12 13 14 11 23 12 24 15 16 25 26 17 18 20 27 21 28 19 19 29 22 30 22 31 32 1.7077 1.7154 1.7029 1.7104 1.4785 1.4029 1.4029 1.4818 1.403 1.403 1.4044 1.4053 1.3959 1.0895 1.3959 1.0895 1.4027 1.4027 1.0897 1.0897 1.4022 1.3975 1.3975 1.0889 1.3975 1.0889 1.4019 1.397 1.0931 1.3988 1.0888 1.3988 1.0889 1.0883 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 7 7 8 10 10 11 5 5 13 5 5 11 5 5 12 6 6 15 6 6 8 6 6 9 1 1 7 2 2 7 10 10 20 10 10 21 3 3 13 14 14 19 4 4 17 15 15 22 16 16 22 20 20 21 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 8 9 9 11 12 12 13 14 14 11 23 23 12 24 24 15 16 16 8 25 25 9 26 26 7 17 17 7 18 18 20 27 27 21 28 28 13 19 19 19 29 29 17 18 18 22 30 30 22 31 31 21 32 32 119.8923 119.8814 120.2264 120.0165 120.0153 119.9682 120.8981 121.1755 117.9265 119.8251 120.0484 120.1265 119.8248 120.0467 120.1286 119.9856 119.9796 120.0348 120.0778 119.8268 120.0954 120.0778 119.825 120.0972 119.7255 119.2645 121.01 119.1624 118.6779 122.1597 119.8241 119.9048 120.271 119.824 119.9058 120.2701 120.2146 120.345 119.4405 118.6156 120.7817 120.6027 119.6067 119.5455 120.8478 120.1777 119.8396 119.9827 120.1777 119.8381 119.9842 119.9617 120.0196 120.0187 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D75 D76 D77 D78 D79 D80 8 8 9 9 7 7 9 9 7 7 8 8 11 11 12 12 10 10 12 12 10 10 11 11 5 5 14 14 5 5 13 13 5 5 23 23 5 5 24 24 6 6 16 16 6 6 15 15 1 1 7 7 2 2 7 7 10 10 27 27 10 10 28 28 3 3 13 13 14 14 29 29 15 15 30 30 16 16 31 31 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 19 19 19 19 19 19 19 19 22 22 22 22 22 22 22 22 13 14 13 14 11 23 11 23 12 24 12 24 15 16 15 16 8 25 8 25 9 26 9 26 1 17 1 17 2 18 2 18 6 25 6 25 6 26 6 26 20 27 20 27 21 28 21 28 3 19 3 19 19 29 19 29 22 30 22 30 22 31 22 31 4 18 4 18 4 17 4 17 21 32 21 32 20 32 20 32 -90.0362 89.9651 89.9706 -90.028 -179.9754 0.0444 0.0177 -179.9625 179.9743 -0.0446 -0.0188 179.9623 -90.0074 89.9929 90.0043 -89.9954 -179.99 0.0015 -0.0017 179.9898 179.9889 -0.0014 0.0006 -179.9897 0.007 -179.9987 -179.9943 0.0 -0.0089 179.9874 179.9925 -0.0113 -0.0074 -179.9989 179.9728 -0.0188 0.0097 179.9999 -179.9714 0.0188 -179.9996 0.0002 0.0001 -180.0 179.9999 -0.0001 0.0001 -179.9999 -0.0018 -179.9971 -179.9961 0.0086 -179.9901 0.004 0.0137 -179.9922 -0.0003 179.9997 179.9998 -0.0002 -0.0002 179.9998 179.9998 -0.0002 -0.0103 179.9985 179.985 -0.0062 -179.9959 -0.0047 0.01 -179.9987 0.0003 -179.9999 -179.9998 0.0 0.0 -179.9998 -180.0 0.0002 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 178 192 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 32 32 32 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= 14196 NPrTT= 69866 LenC2= 11154 LenP2D= 34261. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 2.98D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 178 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01006 0.01051 0.01701 0.01709 0.01728 0.01769 0.02033 0.02045 0.02050 0.02061 0.02062 0.02065 0.02069 0.02073 0.02081 0.02084 0.02090 0.02095 0.02096 0.02097 0.02104 0.02105 0.02109 0.02109 0.02110 0.02112 0.02114 0.02115 0.02125 0.15642 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16029 0.16229 0.22000 0.22000 0.22002 0.22972 0.23495 0.24016 0.24132 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25007 0.25154 0.26376 0.28223 0.34445 0.34450 0.34562 0.34810 0.34829 0.34846 0.34855 0.34874 0.34892 0.34943 0.34946 0.34948 0.34985 0.35043 0.35725 0.41555 0.41624 0.41642 0.41652 0.41841 0.42012 0.45133 0.45145 0.45265 0.45335 0.45453 0.45598 0.45645 0.45874 0.45915 0.46006 0.46209 0.49551 RFO step: Lambda=-5.15677791D-06. 1 2 0.00095574 0.00000081 0.00000054 0.00000013 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 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 D75 D76 D77 D78 D79 D80 3.41606 3.42755 3.40250 3.41463 2.83412 2.67653 2.67654 2.83855 2.68137 2.68138 2.68535 2.67912 2.66713 2.07053 2.66712 2.07053 2.68258 2.68259 2.07042 2.07042 2.67836 2.65834 2.67159 2.07132 2.67150 2.07136 2.67073 2.65753 2.06445 2.67252 2.07106 2.67252 2.07104 2.07091 2.10198 2.10196 2.07924 2.10770 2.10770 2.06778 2.12330 2.12984 2.03004 2.10061 2.09044 2.09214 2.10061 2.09043 2.09215 2.10534 2.10346 2.07438 2.10907 2.08262 2.09149 2.10907 2.08262 2.09149 2.06693 2.08039 2.13586 2.08943 2.04777 2.14598 2.10456 2.08273 2.09589 2.10439 2.08286 2.09593 2.11101 2.10083 2.07135 2.07426 2.11019 2.09874 2.11169 2.06262 2.10888 2.09765 2.09017 2.09536 2.09786 2.09013 2.09519 2.08751 2.09788 2.09780 -1.57387 1.56774 1.57267 -1.56891 -3.13765 0.00513 -0.00094 -3.14134 3.13764 -0.00514 0.00093 3.14134 -1.57192 1.56968 1.57166 -1.56993 -3.13873 0.00194 0.00092 3.14159 3.13872 -0.00194 -0.00093 -3.14159 0.00005 -3.14158 -3.14156 0.00000 0.00004 3.14159 -3.14154 0.00001 0.00001 -3.14066 3.14041 -0.00025 0.00001 3.14067 -3.14040 0.00026 -3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00000 -3.14159 -0.00004 3.14155 3.14158 -0.00001 3.14154 -0.00003 -0.00001 -3.14158 0.00000 -3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 -3.14158 0.00001 -0.00002 3.14157 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 -0.00004 0.00036 -0.00074 -0.00028 -0.00037 -0.00010 -0.00010 -0.00013 -0.00013 -0.00013 0.00040 -0.00016 -0.00005 -0.00007 -0.00005 -0.00007 -0.00012 -0.00010 -0.00005 -0.00005 -0.00061 -0.00009 -0.00009 -0.00007 -0.00009 -0.00007 -0.00015 0.00022 -0.00015 -0.00012 -0.00004 -0.00012 -0.00004 -0.00006 -0.00004 -0.00004 0.00008 -0.00004 -0.00004 0.00009 0.00038 0.00000 -0.00038 -0.00005 0.00002 0.00003 -0.00005 0.00002 0.00003 -0.00002 -0.00005 0.00006 -0.00004 0.00002 0.00002 -0.00004 0.00002 0.00002 0.00019 -0.00040 0.00021 -0.00028 -0.00011 0.00039 -0.00005 0.00004 0.00001 -0.00005 0.00004 0.00001 -0.00022 0.00022 0.00000 -0.00036 0.00011 0.00025 -0.00003 -0.00011 0.00014 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00084 0.00084 0.00061 0.00069 -0.00026 -0.00008 -0.00009 -0.00017 -0.00006 -0.00006 -0.00017 -0.00011 -0.00006 -0.00004 -0.00006 -0.00004 -0.00006 -0.00006 -0.00003 -0.00003 -0.00025 -0.00008 -0.00007 -0.00003 -0.00007 -0.00003 -0.00019 -0.00001 -0.00008 -0.00007 -0.00004 -0.00007 -0.00004 -0.00004 -0.00003 -0.00003 0.00006 0.00001 0.00001 -0.00002 0.00015 0.00029 -0.00044 -0.00004 0.00006 -0.00001 -0.00004 0.00006 -0.00001 0.00002 -0.00001 0.00000 0.00002 0.00001 -0.00003 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-0.00022 -0.00023 0.00107 -0.00024 -0.00002 -0.00017 -0.00002 -0.00017 -0.00018 -0.00014 -0.00011 -0.00011 -0.00123 -0.00010 -0.00010 -0.00018 -0.00011 -0.00018 -0.00018 0.00057 -0.00042 -0.00019 -0.00009 -0.00019 -0.00008 -0.00015 -0.00015 -0.00014 0.00029 -0.00016 -0.00016 0.00032 0.00150 -0.00012 -0.00138 -0.00016 0.00002 0.00014 -0.00016 0.00002 0.00014 -0.00007 -0.00017 0.00024 -0.00015 0.00003 0.00012 -0.00014 0.00003 0.00011 0.00094 -0.00165 0.00070 -0.00109 -0.00044 0.00153 -0.00017 0.00017 0.00001 -0.00017 0.00016 0.00001 -0.00089 0.00099 -0.00009 -0.00126 0.00017 0.00108 -0.00007 -0.00043 0.00050 0.00001 0.00006 -0.00007 0.00000 0.00007 -0.00007 0.00008 -0.00004 -0.00004 0.00001 0.00000 -0.00008 -0.00010 -0.00076 -0.00056 -0.00067 -0.00047 0.00076 0.00056 0.00067 0.00047 0.00021 0.00021 -0.00039 -0.00039 -0.00060 -0.00036 -0.00001 0.00023 0.00060 0.00037 0.00001 -0.00023 0.00000 0.00000 0.00002 0.00001 -0.00001 0.00000 -0.00003 -0.00002 0.00035 0.00010 0.00015 -0.00009 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0.00040 0.00136 -0.00007 -0.00065 0.00071 0.00003 0.00003 -0.00006 0.00002 0.00004 -0.00006 0.00007 -0.00003 -0.00003 0.00006 0.00004 -0.00013 -0.00014 -0.00076 -0.00057 -0.00058 -0.00039 0.00075 0.00057 0.00058 0.00039 0.00017 0.00017 -0.00036 -0.00036 -0.00057 -0.00032 -0.00005 0.00020 0.00057 0.00032 0.00005 -0.00020 0.00000 -0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00002 -0.00002 0.00032 0.00007 0.00013 -0.00012 -0.00032 -0.00007 -0.00013 0.00012 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 3.41668 3.42939 3.40093 3.41443 2.83294 2.67630 2.67630 2.83816 2.68109 2.68109 2.68624 2.67877 2.66704 2.07032 2.66704 2.07032 2.68234 2.68238 2.07028 2.07028 2.67689 2.65816 2.67142 2.07110 2.67133 2.07114 2.67036 2.65809 2.06395 2.67226 2.07093 2.67226 2.07091 2.07072 2.10179 2.10179 2.07959 2.10755 2.10755 2.06808 2.12495 2.13002 2.02821 2.10040 2.09051 2.09227 2.10040 2.09051 2.09227 2.10529 2.10328 2.07462 2.10895 2.08266 2.09158 2.10895 2.08266 2.09158 2.06748 2.07890 2.13680 2.08808 2.04703 2.14808 2.10439 2.08290 2.09590 2.10422 2.08302 2.09594 2.11026 2.10174 2.07118 2.07250 2.11059 2.10010 2.11162 2.06197 2.10959 2.09768 2.09021 2.09530 2.09788 2.09018 2.09513 2.08758 2.09784 2.09776 -1.57381 1.56778 1.57254 -1.56905 -3.13841 0.00456 -0.00151 3.14145 3.13840 -0.00457 0.00150 -3.14146 -1.57175 1.56985 1.57130 -1.57029 -3.13931 0.00162 0.00087 -3.14140 3.13929 -0.00162 -0.00088 3.14139 0.00005 -3.14159 -3.14154 0.00001 0.00003 3.14159 -3.14156 0.00000 0.00033 -3.14059 3.14054 -0.00037 -0.00031 3.14060 -3.14053 0.00038 -3.14159 0.00001 0.00000 -3.14159 3.14159 0.00000 0.00000 -3.14159 -0.00004 3.14154 -3.14159 -0.00001 3.14156 -0.00002 0.00000 -3.14158 0.00000 -3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 -0.00001 -0.00001 3.14158 -3.14159 0.00000 -3.14159 0.00000 -0.00001 3.14158 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000738 0.000131 0.006401 0.000956 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.810636e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 2 3 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 12 13 14 15 15 16 16 17 18 18 20 20 21 21 22 13 14 17 19 7 8 9 10 11 12 13 14 11 23 12 24 15 16 25 26 17 18 20 27 21 28 19 19 29 22 30 22 31 32 1.8077 1.8138 1.8005 1.8069 1.4998 1.4164 1.4164 1.5021 1.4189 1.4189 1.421 1.4177 1.4114 1.0957 1.4114 1.0957 1.4196 1.4196 1.0956 1.0956 1.4173 1.4067 1.4137 1.0961 1.4137 1.0961 1.4133 1.4063 1.0925 1.4142 1.096 1.4142 1.0959 1.0959 -DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = -0.0007|-DE/DX = -0.0003|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0006|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 7 7 8 10 10 11 5 5 13 5 5 11 5 5 12 6 6 15 6 6 8 6 6 9 1 1 7 2 2 7 10 10 20 10 10 21 3 3 13 14 14 19 4 4 17 15 15 22 16 16 22 20 20 21 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 8 9 9 11 12 12 13 14 14 11 23 23 12 24 24 15 16 16 8 25 25 9 26 26 7 17 17 7 18 18 20 27 27 21 28 28 13 19 19 19 29 29 17 18 18 22 30 30 22 31 31 21 32 32 120.4344 120.4335 119.1315 120.7625 120.7626 118.4748 121.6564 122.031 116.3126 120.3558 119.7731 119.871 120.3559 119.7728 119.8713 120.627 120.5196 118.8534 120.841 119.3255 119.8334 120.8409 119.3255 119.8336 118.4266 119.1978 122.3756 119.7154 117.3287 122.9559 120.5826 119.3317 120.0857 120.5729 119.3393 120.0879 120.952 120.3684 118.6795 118.8465 120.9047 120.2488 120.9907 118.1794 120.8299 120.1867 119.7581 120.0552 120.1987 119.7559 120.0455 119.6058 120.1994 120.1948 -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 = 0.0004|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0002|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = 0.0003|-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 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 D75 D76 D77 D78 D79 8 8 9 9 7 7 9 9 7 7 8 8 11 11 12 12 10 10 12 12 10 10 11 11 5 5 14 14 5 5 13 13 5 5 23 23 5 5 24 24 6 6 16 16 6 6 15 15 1 1 7 7 2 2 7 7 10 10 27 27 10 10 28 28 3 3 13 13 14 14 29 29 15 15 30 30 16 16 31 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 19 19 19 19 19 19 19 19 22 22 22 22 22 22 22 13 14 13 14 11 23 11 23 12 24 12 24 15 16 15 16 8 25 8 25 9 26 9 26 1 17 1 17 2 18 2 18 6 25 6 25 6 26 6 26 20 27 20 27 21 28 21 28 3 19 3 19 19 29 19 29 22 30 22 30 22 31 22 31 4 18 4 18 4 17 4 17 21 32 21 32 20 32 20 -90.176 89.8249 90.1071 -89.892 -179.7741 0.294 -0.0536 180.0145 179.7736 -0.2943 0.0531 -180.0148 -90.0643 89.9358 90.0496 -89.9503 -179.8361 0.111 0.0526 -180.0003 179.8356 -0.1112 -0.0531 180.0001 0.0028 -179.9993 -179.9981 -0.0001 0.0022 179.9999 -179.997 0.0008 0.0005 -179.9463 179.9323 -0.0145 0.0005 179.947 -179.9316 0.015 -179.9999 0.0003 0.0 -179.9998 179.9998 -0.0001 -0.0001 -180.0 -0.0025 179.9976 -180.0005 -0.0004 179.9969 -0.0015 -0.0009 -179.9993 0.0001 -180.0 179.9999 -0.0001 0.0 179.9998 180.0 -0.0003 0.0002 180.0004 -180.0 0.0003 -179.9995 0.0003 -0.0011 179.9987 -0.0001 180.0 179.9999 0.0 0.0 180.0 -179.9997 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 358.00459999999975 AuxInfo=1/0/N:22,20,21,15,16,11,12,8,9,18,10,6,5,14,19,7,17,13,2,4,3,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:32ClClClClC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s5;s5;s5;s6;s6s8;s6s9;s1s7;s2s7;s10;s10;s3s13;s14;s4s17s18;s15;s16;s20s21;s8;s9;s11;s12;s15;s16;s18;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.386181 0.000000 3.094059 6.203520 0.000000 5.373198 5.363949 3.107280 0.000000 3.017973 3.015560 5.200345 6.003690 0.000000 4.955107 4.949912 7.732744 8.800493 2.796809 0.000000 2.695725 2.695711 4.006682 4.525228 1.478467 4.275276 0.000000 3.603388 3.599270 5.936881 6.812425 1.402902 2.424883 2.494270 0.000000 3.602408 3.600365 5.936136 6.812018 1.402949 2.424884 2.494173 2.432705 0.000000 6.251063 6.245502 9.137163 10.282329 4.278647 1.481837 5.757113 3.780609 3.780593 0.000000 4.548191 4.542811 7.182358 8.189449 2.421720 1.402989 3.774339 1.395926 2.803441 2.498851 0.000000 4.547409 4.543642 7.181724 8.189079 2.421726 1.403024 3.774247 2.803439 1.395891 2.498866 2.429689 0.000000 1.707724 3.988072 2.696209 3.994401 2.508098 5.139914 1.404373 3.366951 3.366335 6.589626 4.623336 4.622867 0.000000 3.985954 1.715398 4.488156 3.979523 2.512340 5.145003 1.405310 3.370881 3.371240 6.594895 4.627833 4.628061 2.407439 0.000000 7.449623 6.506227 10.208614 11.048784 5.125824 2.498215 6.571435 4.613067 4.613038 1.402700 3.357666 3.357652 7.576403 7.185377 0.000000 6.512050 7.444289 9.549201 11.051829 5.125593 2.498140 6.571347 4.612777 4.612766 1.402701 3.357472 3.357502 7.179467 7.581062 2.429974 0.000000 2.687690 4.500590 1.702937 2.694434 3.798952 6.511807 2.442848 4.630190 4.629664 7.972689 5.949143 5.948709 1.402212 2.785220 8.917086 8.581674 0.000000 4.515159 2.682630 3.999391 2.689518 3.806233 6.516334 2.453303 4.636044 4.636112 7.976550 5.953819 5.953838 2.807497 1.397518 8.582681 8.923177 2.434175 0.000000 3.988659 3.976284 2.697675 1.710401 4.293291 7.090093 2.814833 5.138527 5.138257 8.571928 6.502863 6.502618 2.421545 2.403049 9.350616 9.353718 1.401885 1.396978 0.000000 8.668645 7.874320 11.511393 12.438546 6.491196 3.779630 7.948433 5.931960 5.931924 2.422889 4.613036 4.613020 8.910814 8.582859 1.397495 2.799818 10.268119 9.980174 10.737563 0.000000 7.880165 8.663127 10.932754 12.441244 6.491015 3.779583 7.948362 5.931736 5.931717 2.422891 4.612896 4.612915 8.576954 8.915704 2.799818 1.397497 9.979163 10.273540 10.740258 2.422242 0.000000 8.858666 8.852908 11.840764 13.080579 7.076899 4.280089 8.555365 6.492805 6.492775 2.798252 5.127911 5.127911 9.354690 9.360167 2.423786 2.423786 10.747013 10.750139 11.370178 1.398753 1.398750 0.000000 3.770216 3.767185 5.753257 6.524985 2.164660 3.413312 2.706541 1.089475 3.419446 4.656313 2.159214 3.892910 3.413637 3.416608 5.425431 5.424917 4.497206 4.503189 4.943352 6.698403 6.697988 7.252545 0.000000 3.768514 3.769009 5.751845 6.524179 2.164676 3.413322 2.706328 3.419418 1.089466 4.656310 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12.046860 4.347608 0.000000 10.038411 10.085842 13.168842 14.462473 8.299650 5.445069 9.799401 7.679912 7.679910 3.942975 6.290123 6.290123 10.615609 10.618300 3.445009 3.445037 12.026348 12.019284 12.656164 2.181784 2.181733 1.095878 8.411863 8.411865 6.028186 6.028184 4.350650 4.350635 12.688921 2.514370 2.514125 0.000000 0.4968226 0.0855848 0.0749675 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= 248 248 248 248 248 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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= 14196 NPrTT= 69866 LenC2= 11033 LenP2D= 33784. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 3.72D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 245 248 248 248 248 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -2530.53309100430 -2530.62865864081 -0.095567636503 -2530.79720857374 -0.168549932932 -2530.79709003188 0.000118541861 -2530.83942349382 -0.042333461945 -2530.84219597978 -0.002772485956 -2530.84230661202 -0.000110632236 -2530.84236522309 -0.000058611078 -2530.84236675284 -0.000001529745 -2530.84260087844 -0.000234125603 -2530.84260159262 -0.000000714179 -2530.84260142475 0.000000167873 -2530.84260166723 -0.000000242479 -2530.84260167063 -0.000000003407 -2530.84260167107 -0.000000000437 -2530.84260167120 -0.000000000126 -2530.84260167119 0.000000000011 -2530.84260167 17 2.523529727830e+03 -1.025660904353e+04 3.062397815588e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=699679658. IVT= 243830 IEndB= 243830 NGot= 939524096 MDV= 250017511 LenX= 250017511 LenY= 249943086 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= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.57006514e-01 3.00273542e-01 2.13239336e-04 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 17 17 17 17 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.024324028 -0.043061794 -0.000013609 -0.023517577 0.041791776 0.000009920 0.028505947 -0.043167459 -0.000015967 0.048448208 0.006276884 0.000006090 0.004306427 -0.000073810 0.000027437 -0.007606914 -0.000378037 0.000016900 -0.001012286 0.000649240 -0.000010765 0.003331131 0.000111164 -0.005320230 0.003353649 0.000104973 0.005288680 0.007766824 0.000400148 -0.000001756 -0.001965158 -0.000044112 -0.006373123 -0.001994283 -0.000057132 0.006359289 0.014291109 0.032135018 0.000004413 0.018016286 -0.026289932 0.000002127 0.001337572 0.005921343 0.000005345 0.001961935 -0.005819388 -0.000005502 -0.016154966 0.025935143 0.000014747 0.002581293 0.005299549 -0.000010907 -0.030678361 0.001927324 0.000006083 -0.006212274 0.008876519 0.000008173 -0.005329599 -0.009378949 -0.000006636 -0.010608696 -0.000481825 0.000001936 0.002550883 0.000125600 -0.003240095 0.002554062 0.000120622 0.003245755 -0.002524233 -0.000119626 -0.002854708 -0.002521363 -0.000123688 0.002855481 0.002633982 0.003708084 0.000002507 0.002953722 -0.003462694 -0.000003411 0.000203004 -0.000479458 0.000000485 -0.002773711 0.004028128 0.000003801 -0.002398515 -0.004238385 -0.000003162 -0.005174071 -0.000235223 0.000000701 0.048448208 0.012450132 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -2530.86440657415 -2530.86446739474 -0.000060820589 -2530.86445235730 0.000015037443 -2530.86447870643 -0.000026349129 -2530.86475089615 -0.000272189725 -2530.86475019536 0.000000700797 -2530.86475091997 -0.000000724611 -2530.86475169496 -0.000000774987 -2530.86475172835 -0.000000033399 -2530.86475172949 -0.000000001131 -2530.86475172956 -0.000000000078 -2530.86475172953 0.000000000033 -2530.86475172965 -0.000000000115 -2530.86475173 13 2.522059574226e+03 -1.015987793696e+04 3.014858830620e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=699679658. IVT= 243830 IEndB= 243830 NGot= 939524096 MDV= 250017511 LenX= 250017511 LenY= 249943086 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= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.729336 -100.729275 -100.726516 -100.724082 -10.004708 -10.004513 -10.004198 -9.998492 -9.965188 -9.953340 -9.935964 -9.926623 -9.922205 -9.919622 -9.919607 -9.915994 -9.915981 -9.911691 -9.911611 -9.911069 -9.910824 -9.910779 -9.208203 -9.208069 -9.205383 -9.203009 -7.034586 -7.034509 -7.031696 -7.029066 -7.020096 -7.019972 -7.019419 -7.019055 -7.017480 -7.016392 -7.015079 -7.014325 -0.869731 -0.825140 -0.819003 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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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 0.74385 1.22399 0.97509 1.00941 1.09657 0.92367 1.79919 1.78568 1.80221 0.22725 0.22851 0.22748 0.88225 0.70771 0.91488 0.84865 0.62157 0.95382 0.74384 1.22400 0.97492 1.00972 1.09320 0.92842 1.79818 1.78675 1.80233 0.22739 0.22847 0.22757 0.86808 0.72094 0.91524 0.85044 0.64694 0.96244 0.74385 1.22399 0.97507 1.00948 1.09760 0.91598 1.79715 1.78743 1.80247 0.22743 0.22836 0.22758 0.85617 0.73042 0.91717 0.80765 0.64699 0.95942 0.74385 1.22400 0.97492 1.00983 1.09514 0.92065 1.78087 1.80376 1.80253 0.22896 0.22690 0.22765 0.64579 0.94019 0.91712 0.53374 0.94256 0.96589 1.17433 0.81392 0.74774 0.44763 0.87451 0.80255 0.92707 -0.14810 0.23306 -0.15847 1.17438 0.81389 0.75344 0.46540 0.90808 0.76409 0.91830 -0.12876 0.22827 -0.16400 1.17433 0.81379 0.75092 0.39462 0.92296 0.88214 0.79766 -0.12381 -0.33974 0.22055 1.17440 0.81399 0.75337 0.54899 0.92199 0.75745 0.92802 0.05763 0.23488 0.14009 1.17440 0.81399 0.75337 0.54899 0.92200 0.75745 0.92802 0.05766 0.23487 0.14005 1.17437 0.81387 0.75208 0.46011 0.90135 0.91941 0.77332 -0.13076 -0.16168 0.23349 1.17440 0.81400 0.75300 0.55295 0.91847 0.75743 0.93177 0.06570 0.24382 0.15514 1.17440 0.81400 0.75300 0.55295 0.91846 0.75744 0.93177 0.06565 0.24383 0.15518 1.17445 0.81379 0.73526 0.74836 0.89057 0.80930 0.84266 -0.02758 0.02605 0.25595 1.17447 0.81380 0.74043 0.74055 0.89720 0.80990 0.83205 0.07190 -0.01815 0.25975 1.17441 0.81402 0.75326 0.54981 0.91798 0.92925 0.75778 0.05548 0.18322 0.24883 1.17441 0.81402 0.75326 0.54989 0.92117 0.92611 0.75768 0.07169 0.16668 0.24871 1.17439 0.81392 0.73232 0.68064 0.88001 0.82020 0.86233 -0.04881 -0.06736 0.24103 1.17434 0.81403 0.75093 0.50654 0.90031 0.93843 0.79136 0.01772 0.12915 0.21316 1.17444 0.81394 0.73947 0.69644 0.77390 0.93400 0.84181 -0.03959 -0.07857 0.24325 1.17442 0.81415 0.75616 0.51883 0.91888 0.93149 0.75111 0.02555 0.08159 0.24605 1.17442 0.81415 0.75619 0.51885 0.91674 0.93370 0.75105 0.00823 0.09891 0.24595 1.17442 0.81418 0.75533 0.53556 0.93864 0.90923 0.75345 0.14011 -0.02823 0.24631 0.51459 0.24248 0.51459 0.24248 0.51429 0.23721 0.51429 0.23721 0.51486 0.23982 0.51482 0.23967 0.50543 0.20601 0.51579 0.25629 0.51578 0.25621 0.51573 0.25439 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 Cl Cl Cl Cl C C C C C C C C C C C C C C C C C C H H H H H H H H H H 0.028214 -0.008869 0.045807 0.015652 0.285764 0.266915 0.506587 -0.330806 -0.330791 0.264430 -0.366689 -0.366689 -0.268820 -0.321909 -0.384035 -0.383628 -0.088667 -0.235981 -0.099092 -0.218250 -0.218211 -0.238985 0.242929 0.242929 0.248497 0.248497 0.245321 0.245510 0.288562 0.227919 0.228009 0.229881 0.00000 -7.69745712e-01 3.59669368e-01 1.54001633e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.9565 0.9142 0.0004 2.1595 -147.9902 -152.1109 -151.8783 6.1635 0.0009 0.0005 2.6696 -1.4511 -1.2185 6.1635 0.0009 0.0005 -462.7208 27.1698 0.0199 -127.0051 37.1729 0.0343 -93.6106 9.3917 0.0076 -0.0401 -14582.9119 -2194.4799 -391.1653 310.3920 0.6436 194.5458 -0.1593 0.7976 -0.3152 -2727.9304 -2752.2122 -472.5410 0.1628 0.2446 50.8571 0 -2530.8647517 3.471E-9 2.448E-4 1.9847779,-1.0788693,-0.9059086,4.582413,0.0006588,0.0003564 C01 [X(C18H10Cl4)] -0.7697457 0.3596694 0.000154 @ 0.000172239 -0.000043785 -0.000000070 -0.000227249 0.000284576 -0.000000393 -0.000506958 0.000553101 -0.000000188 -0.000278553 0.000003924 0.000000133 0.000137625 0.000138700 0.000002018 0.000124994 -0.000027584 0.000000625 -0.001097726 0.000330095 0.000000248 0.000089539 0.000026453 -0.000016896 0.000090095 0.000025756 0.000015788 -0.000100244 0.000041789 -0.000000092 -0.000091369 -0.000023022 0.000041772 -0.000092166 -0.000021169 -0.000042444 0.000898528 0.000042884 -0.000000183 0.000610731 -0.000973482 -0.000001034 0.000073464 0.000005924 0.000000907 0.000070935 -0.000020661 -0.000000917 0.000101378 -0.000648642 0.000000393 0.000165069 0.000817150 0.000000804 -0.000072145 -0.000423201 -0.000000511 0.000009969 -0.000079576 -0.000000074 0.000006938 0.000072854 0.000000078 0.000068175 0.000003631 0.000000010 -0.000031201 0.000010443 0.000062698 -0.000031479 0.000010494 -0.000062675 0.000020570 -0.000000775 0.000041701 0.000020727 -0.000000680 -0.000041597 -0.000046467 -0.000059722 -0.000000116 -0.000048827 0.000053426 0.000000171 -0.000129840 -0.000096513 -0.000000211 0.000016279 -0.000042768 -0.000000076 0.000013154 0.000039917 0.000000110 0.000063814 0.000000465 0.000000020 358.00459999999975 AuxInfo=1/0/N:22,20,21,15,16,11,12,8,9,18,10,6,5,14,19,7,17,13,2,4,3,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:32ClClClClC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s5;s5;s5;s6;s6s8;s6s9;s1s7;s2s7;s10;s10;s3s13;s14;s4s17s18;s15;s16;s20s21;s8;s9;s11;s12;s15;s16;s18;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000188417 EM64L-G09RevD.01 25-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C18H10Cl4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 358.00459999999975 0 1 AuxInfo=1/0/N:22,20,21,15,16,11,12,8,9,18,10,6,5,14,19,7,17,13,2,4,3,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:32ClClClClC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s5;s5;s5;s6;s6s8;s6s9;s1s7;s2s7;s10;s10;s3s13;s14;s4s17s18;s15;s16;s20s21;s8;s9;s11;s12;s15;s16;s18;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5378.inp" -scrdir="/scratch/" chk=000188417-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000188417 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 35 35 35 35 12 12 12 12 12 12 12 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 34.9688527 34.9688527 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 0 0 0 0 0 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 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| 0.001167 0.000253 0.005585 0.001478 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -6.701073e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2092.0947528830 272 616 272 93 93 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 32 32 32 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 358.00459999999975 AuxInfo=1/0/N:22,20,21,15,16,11,12,8,9,18,10,6,5,14,19,7,17,13,2,4,3,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:32ClClClClC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s5;s5;s5;s6;s6s8;s6s9;s1s7;s2s7;s10;s10;s3s13;s14;s4s17s18;s15;s16;s20s21;s8;s9;s11;s12;s15;s16;s18;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.576218 0.000000 3.225397 6.422929 0.000000 5.588631 5.503406 3.253956 0.000000 3.084591 3.127040 5.350148 6.163004 0.000000 5.038865 5.081930 7.931828 9.017448 2.854589 0.000000 2.780783 2.801617 4.143376 4.663328 1.499753 4.354336 0.000000 3.670134 3.709807 6.099815 6.987951 1.416359 2.461437 2.531276 0.000000 3.669069 3.710841 6.099121 6.987932 1.416362 2.461437 2.531266 2.442404 0.000000 6.345669 6.390242 9.353125 10.519522 4.356681 1.502096 5.856431 3.838659 3.838659 0.000000 4.615480 4.656247 7.358331 8.380892 2.453276 1.418921 3.827959 1.411383 2.819202 2.539669 0.000000 4.614641 4.657064 7.357761 8.380876 2.453278 1.418923 3.827952 2.819204 1.411382 2.539672 2.438543 0.000000 1.807704 4.098801 2.806374 4.116018 2.550600 5.243839 1.421024 3.426788 3.426258 6.714111 4.701654 4.701272 0.000000 4.080555 1.813782 4.609884 4.076023 2.552380 5.243584 1.417729 3.426767 3.427257 6.714779 4.701024 4.701378 2.411494 0.000000 7.571579 6.658623 10.450650 11.303157 5.226320 2.538514 6.693078 4.693185 4.693106 1.419563 3.419172 3.419062 7.720916 7.330462 0.000000 6.610676 7.613790 9.775284 11.312460 5.221123 2.537161 6.689024 4.688890 4.688968 1.419565 3.416704 3.416816 7.324260 7.717340 2.444430 0.000000 2.788609 4.622539 1.800524 2.809318 3.862933 6.633701 2.486977 4.710980 4.710576 8.114498 6.046208 6.045895 1.417329 2.809361 9.081211 8.741493 0.000000 4.622123 2.758888 4.109876 2.764550 3.857763 6.625150 2.481671 4.704098 4.704456 8.106243 6.037843 6.038119 2.814427 1.406732 8.736947 9.070113 2.451988 0.000000 4.099482 4.074032 2.795036 1.806944 4.356522 7.211095 2.856770 5.218873 5.218849 8.713191 6.598973 6.598953 2.434918 2.421879 9.514991 9.513148 1.413290 1.406304 0.000000 8.802808 8.039537 11.768453 12.710066 6.608607 3.838234 8.086848 6.029650 6.029588 2.460891 4.693696 4.693615 9.073127 8.744198 1.413747 2.824012 10.449147 10.150693 10.918441 0.000000 7.991188 8.846839 11.172899 12.718269 6.604406 3.837217 8.083408 6.026212 6.026272 2.460730 4.691790 4.691871 8.737958 9.070929 2.823780 1.413698 10.155188 10.438785 10.916760 2.444650 0.000000 8.990805 9.037739 12.100166 13.366599 7.203773 4.349192 8.703524 6.600279 6.600277 2.847097 5.219355 5.219355 9.527842 9.530120 2.451406 2.451510 10.936886 10.929559 11.560287 1.414238 1.414235 0.000000 3.838923 3.872829 5.913005 6.698029 2.178946 3.450868 2.741568 1.095679 3.436660 4.713872 2.175523 3.914875 3.469146 3.469528 5.504898 5.500062 4.576282 4.570788 5.023460 6.795136 6.791130 7.358592 0.000000 3.837103 3.874589 5.911723 6.697988 2.178945 3.450870 2.741545 3.436657 1.095679 4.713876 3.914873 2.175525 3.468208 3.470384 5.504783 5.500183 4.575535 4.571437 5.023408 6.795044 6.791228 7.358594 4.344125 0.000000 5.350186 5.388351 8.061731 9.100314 3.443972 2.176354 4.704726 2.175070 3.914820 2.744405 1.095620 3.431986 5.514206 5.513412 3.461276 3.459754 6.812213 6.803711 7.358618 4.558035 4.556775 5.021206 2.502133 5.010493 0.000000 5.348900 5.389605 8.060806 9.100289 3.443975 2.176355 4.704717 3.914821 2.175070 2.744408 3.431985 1.095619 5.513627 5.513949 3.461080 3.459952 6.811721 6.804147 7.358588 4.557885 4.556922 5.021203 5.010494 2.502139 4.337894 0.000000 7.686044 5.954320 10.364823 10.901476 5.027157 2.742518 6.411441 4.557091 4.556950 2.177387 3.460374 3.460183 7.576028 6.851189 1.096094 3.436995 8.872875 8.243067 9.148585 2.180301 3.919873 3.444517 5.334003 5.333793 3.586361 3.586029 0.000000 5.905486 7.724403 9.119905 10.918731 5.017702 2.740437 6.404062 4.549375 4.549518 2.177490 3.456180 3.456378 6.841032 7.568339 3.437068 1.096116 8.244838 8.859269 9.145315 3.920127 2.180298 3.444617 5.325268 5.325488 3.583870 3.584208 4.341192 0.000000 5.714582 2.880491 4.967346 2.883924 4.731543 7.382141 3.467916 5.514525 5.515069 8.829036 6.802121 6.802558 3.906884 2.179679 9.330066 9.879733 3.441126 1.092460 2.172333 10.737575 11.218460 11.610520 5.346303 5.347295 7.529714 7.530415 8.733222 9.748018 0.000000 9.738827 8.451718 12.624276 13.369948 7.367745 4.713688 8.811256 6.795652 6.795555 3.450566 5.505527 5.505405 9.883107 9.339844 2.176663 3.919958 11.230052 10.737543 11.599703 1.095957 3.439440 2.180303 7.522979 7.522829 5.334701 5.334474 2.507182 5.016071 11.240404 0.000000 8.402767 9.781504 11.622277 13.383951 7.361161 4.712306 8.805767 6.790339 6.790435 3.450419 5.502736 5.502860 9.330680 9.878606 3.919716 2.176586 10.739898 11.218141 11.597022 3.439365 1.095946 2.180186 7.516655 7.516813 5.332871 5.333099 5.015807 2.507136 12.046860 4.347609 0.000000 10.038412 10.085842 13.168843 14.462473 8.299650 5.445070 9.799401 7.679912 7.679911 3.942975 6.290123 6.290123 10.615609 10.618301 3.445010 3.445037 12.026348 12.019284 12.656165 2.181784 2.181733 1.095878 8.411862 8.411865 6.028187 6.028184 4.350650 4.350635 12.688921 2.514370 2.514125 0.000000 C18H10Cl4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 358.00459999999975 AuxInfo=1/0/N:22,20,21,15,16,11,12,8,9,18,10,6,5,14,19,7,17,13,2,4,3,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:32ClClClClC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s5;s5;s5;s6;s6s8;s6s9;s1s7;s2s7;s10;s10;s3s13;s14;s4s17s18;s15;s16;s20s21;s8;s9;s11;s12;s15;s16;s18;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4968226 0.0855848 0.0749675 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= 14196 NPrTT= 69866 LenC2= 11033 LenP2D= 33784. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 3.72D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 245 248 248 248 248 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -2530.59091977875 -2530.67127566230 -0.080355883549 -2530.81090498241 -0.139629320105 -2530.81372102648 -0.002816044071 -2530.86094800515 -0.047226978670 -2530.86414796257 -0.003199957418 -2530.86434086165 -0.000192899081 -2530.86441040903 -0.000069547381 -2530.86441271057 -0.000002301544 -2530.86475870927 -0.000345998702 -2530.86475927779 -0.000000568518 -2530.86475899718 0.000000280613 -2530.86475942656 -0.000000429384 -2530.86475944105 -0.000000014485 -2530.86475944164 -0.000000000589 -2530.86475944183 -0.000000000192 -2530.86475944184 -0.000000000017 -2530.86475944190 -0.000000000053 -2530.86475944 18 2.522059524871e+03 -1.015987776555e+04 3.014858728357e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=699680098. IVT= 244270 IEndB= 244270 NGot= 939524096 MDV= 250017071 LenX= 250017071 LenY= 249942646 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= 37128 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 939523500 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=699445735. 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= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.68D-14 1.01D-09 XBig12= 6.17D+02 9.34D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.68D-14 1.01D-09 XBig12= 9.13D+01 1.61D+00. 96 vectors produced by pass 2 Test12= 1.68D-14 1.01D-09 XBig12= 7.47D-01 1.46D-01. 96 vectors produced by pass 3 Test12= 1.68D-14 1.01D-09 XBig12= 1.66D-03 5.42D-03. 90 vectors produced by pass 4 Test12= 1.68D-14 1.01D-09 XBig12= 7.13D-07 7.94D-05. 26 vectors produced by pass 5 Test12= 1.68D-14 1.01D-09 XBig12= 8.29D-11 8.16D-07. 3 vectors produced by pass 6 Test12= 1.68D-14 1.01D-09 XBig12= 1.43D-14 1.03D-08. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 503 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 234.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 360.772 2.571 220.218 0.000 -0.007 122.770 577.078 10.380 452.140 0.000 -0.011 234.501 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2902.400S 2017-10-25T17:41:16.000+02:00 -100.72934 -100.72928 -100.72652 -100.72408 -10.00471 -10.00451 -10.00420 -9.99849 -9.96519 -9.95334 -9.93596 -9.92662 -9.92220 -9.91962 -9.91961 -9.91600 -9.91598 -9.91169 -9.91161 -9.91107 -9.91082 -9.91078 -9.20821 -9.20807 -9.20539 -9.20301 -7.03459 -7.03451 -7.03170 -7.02906 -7.02010 -7.01998 -7.01942 -7.01906 -7.01749 -7.01640 -7.01508 -7.01432 -0.86973 -0.82514 -0.81900 -0.79703 -0.78956 -0.77714 -0.76105 -0.72826 -0.69562 -0.68657 -0.68333 -0.67840 -0.65580 -0.59114 -0.57398 -0.56030 -0.55415 -0.54928 -0.52655 -0.49099 -0.48626 -0.47571 -0.45122 -0.43253 -0.42775 -0.42319 -0.41814 -0.40778 -0.40316 -0.40003 -0.39466 -0.38359 -0.37711 -0.37514 -0.37465 -0.34391 -0.33774 -0.33738 -0.33279 -0.32796 -0.31253 -0.30612 -0.30571 -0.30526 -0.29957 -0.29297 -0.28711 -0.28035 -0.27245 -0.24508 -0.23847 -0.23599 -0.23148 -0.23010 -0.22762 -0.08407 -0.08006 -0.07719 -0.05387 -0.05257 -0.04253 -0.03600 -0.03120 -0.01214 0.01263 0.05494 0.07950 0.08152 0.09117 0.09260 0.11629 0.12706 0.12944 0.13726 0.14344 0.14389 0.15027 0.15510 0.15672 0.16647 0.17795 0.18923 0.19581 0.20183 0.20812 0.21490 0.22353 0.23706 0.24597 0.25060 0.25347 0.26907 0.27771 0.28358 0.29378 0.29719 0.29840 0.29925 0.30077 0.31009 0.32424 0.32794 0.33196 0.33253 0.33920 0.34194 0.34737 0.35294 0.35410 0.36014 0.36092 0.36653 0.37041 0.38492 0.38527 0.38553 0.39456 0.40018 0.40556 0.40797 0.41369 0.41669 0.41840 0.42863 0.44265 0.44449 0.45843 0.46632 0.47443 0.48142 0.48641 0.49042 0.49819 0.50941 0.52873 0.53572 0.54679 0.55993 0.56576 0.58238 0.59835 0.60622 0.60984 0.61232 0.61834 0.63401 0.63740 0.64744 0.65454 0.66103 0.66588 0.67181 0.67415 0.68770 0.71376 0.73039 0.73222 0.73327 0.75642 0.76508 0.77474 0.78831 0.80735 0.81068 0.83200 0.86930 0.89119 0.90739 0.90889 0.91663 0.92474 0.94726 0.95370 0.96545 0.97172 0.99305 1.01389 1.02182 1.04057 1.04163 1.09316 1.11899 1.13502 1.14471 1.15365 1.16884 1.16999 1.20844 1.23138 1.23604 1.26555 1.31132 1.33720 1.35274 1.48226 1.51281 5.82738 5.83323 5.86021 5.86353 5.87509 5.88725 5.88742 5.89040 5.89876 5.90769 5.91843 5.97518 8.67089 8.83644 8.85368 8.93290 22.21521 22.34337 22.44935 22.51064 22.53032 22.54731 22.55050 22.56388 22.61522 22.62881 22.63739 22.65988 22.66606 22.67480 22.69228 22.76046 22.77280 22.78426 217.55869 217.74401 217.76785 217.85109 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 Cl Cl Cl Cl C C C C C C C C C C C C C C C C C C H H H H H H H H H H 0.028254 -0.008808 0.045801 0.015655 0.285777 0.266942 0.506800 -0.330803 -0.330788 0.264547 -0.366712 -0.366713 -0.268988 -0.322113 -0.384099 -0.383675 -0.088619 -0.235922 -0.099125 -0.218254 -0.218208 -0.239001 0.242924 0.242924 0.248501 0.248501 0.245319 0.245514 0.288560 0.227918 0.228007 0.229886 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 20 21 22 Cl Cl Cl Cl C C C C C C C C C C C C C C C C C C 0.028254 -0.008808 0.045801 0.015655 0.285777 0.266942 0.506800 -0.087879 -0.087864 0.264547 -0.118212 -0.118212 -0.268988 -0.322113 -0.138780 -0.138161 -0.088619 0.052638 -0.099125 0.009664 0.009799 -0.009115 0.00000 7.79899905e-01 3.36882936e-01 9.95736885e-06 3.60771802e+02 2.57085244e+00 2.20217506e+02 -3.24450803e-04 -7.37237609e-03 1.22769829e+02 -64.6635 -8.4656 -3.1001 -0.0014 -0.0010 -0.0009 5.4685 9.7483 24.9965 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -64.6535 -6.5620 24.9930 28.9441 67.0040 74.5511 82.3814 122.7903 138.9125 170.9520 183.9887 206.3218 211.5470 217.0641 274.8489 297.8047 310.3325 343.2229 351.1612 383.9578 394.5405 397.8078 404.4811 500.0030 518.2098 524.4391 535.4129 557.5069 609.3643 609.9862 622.4206 637.6373 657.2228 705.8140 740.9396 742.4259 750.2178 767.7389 770.3624 823.0945 840.9504 847.1897 853.6280 859.0985 920.1613 957.8317 972.3542 974.0350 986.8097 994.6459 995.4330 998.1703 1023.6653 1043.1441 1077.5245 1106.9455 1110.9034 1159.5654 1172.3984 1186.7419 1191.4933 1252.1844 1286.1001 1298.1143 1308.7261 1317.7469 1335.7486 1340.1348 1368.2082 1394.5607 1408.3393 1428.0820 1474.4249 1510.7515 1530.7676 1559.8102 1568.1879 1582.9771 1610.4304 1622.3933 3122.4561 3128.1297 3131.7282 3132.7868 3140.2078 3149.2619 3151.9618 3157.4252 3164.2605 3183.2381 3.7494 4.2922 9.0160 13.5494 10.8770 10.1972 6.5618 9.5897 11.2170 6.3953 25.3634 31.1970 10.8076 7.5962 6.1369 4.9117 24.7842 8.9379 22.8077 6.0712 2.8715 2.8265 8.0873 6.9458 6.4469 4.5294 3.3360 4.7832 8.9282 5.9536 4.5277 7.2158 7.2351 1.7334 6.8880 6.5136 4.2406 10.2054 2.0197 6.9730 1.7227 1.2455 1.2396 1.4122 1.4011 1.3389 1.3801 1.3792 6.2236 6.9454 1.3084 7.9507 2.6610 1.9374 1.6028 3.6185 1.4026 2.1495 1.0534 1.1147 1.1113 3.8050 2.8585 1.2650 1.3773 5.8878 11.6963 5.5068 6.6112 3.4030 3.6475 2.2113 2.2834 3.2795 10.0459 7.2619 9.5835 5.9807 6.2022 6.6398 1.0845 1.0877 1.0877 1.0879 1.0925 1.0969 1.0968 1.0980 1.1018 1.0933 0.0092 0.0001 0.0033 0.0067 0.0288 0.0334 0.0262 0.0852 0.1275 0.1101 0.5059 0.7824 0.2850 0.2109 0.2731 0.2567 1.4063 0.6203 1.6571 0.5273 0.2634 0.2635 0.7796 1.0231 1.0200 0.7340 0.5634 0.8759 1.9533 1.3052 1.0335 1.7285 1.8413 0.5088 2.2280 2.1153 1.4062 3.5441 0.7062 2.7834 0.7178 0.5267 0.5322 0.6141 0.6989 0.7237 0.7688 0.7710 3.5708 4.0484 0.7639 4.6673 1.6429 1.2421 1.0964 2.6124 1.0199 1.7028 0.8531 0.9250 0.9296 3.5151 2.7857 1.2560 1.3899 6.0238 12.2956 5.8270 7.2918 3.8992 4.2624 2.6571 2.9246 4.4101 13.8695 10.4099 13.8858 8.8298 9.4772 10.2972 6.2297 6.2711 6.2856 6.2908 6.3476 6.4094 6.4198 6.4491 6.4998 6.5274 0.0000 0.0084 0.0613 0.0422 0.0261 0.1347 0.0084 0.1630 0.3073 0.0002 0.2418 0.0118 0.3889 0.2817 2.2154 0.1218 0.2770 3.3034 0.2857 0.1431 0.0162 0.0016 0.9539 3.0035 13.9917 8.3970 9.7893 11.6480 0.1267 19.5758 22.8614 0.0585 40.4696 52.4342 5.3375 8.7439 1.6252 54.0721 40.4347 9.7308 23.9172 0.0208 0.0067 19.7917 1.6952 0.6179 0.0009 0.0022 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