Gaussian 09 GINC-KIMIK2022 CBGUSER 000257996 EM64L-G09RevD.01 22-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 220.1812999999999 0 1 AuxInfo=1/0/N:8,9,17,15,16,14,12,13,18,10,4,6,7,2,3,11,5,1/E:(1,2)(4,5)(7,8)(12,13)(14,15)/CRV:3.3,4.3,5.3,6.2,7.3,8.3,9.2,11.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:34OC3C3C3C3C3C3CCCC3C3C3C2C3C3C3C2HHHHHHHHHHHHHHHH/rB:;;s2s3;s1;s2s5;s3s5;s2;s3;s1;;s11;s11;s10;s12;s13;s15s16;s11s14;s4;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s12;s13;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8033.inp" -scrdir="/scratch/" chk=000257996.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 000257996 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 16 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 1 1 1 1 1 1 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 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 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 R35 1 1 2 2 2 3 3 3 4 5 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 15 15 16 16 17 5 10 4 6 8 4 7 9 19 6 7 20 21 22 23 24 25 26 27 14 28 29 12 13 18 15 30 16 31 18 17 32 17 33 34 1.3767 1.467 1.3974 1.408 1.4954 1.4093 1.395 1.4945 1.0852 1.397 1.4089 1.0811 1.0856 1.0977 1.0994 1.0994 1.0979 1.0996 1.0996 1.4401 1.1106 1.1106 1.4073 1.4075 1.4186 1.3964 1.0886 1.3962 1.0897 1.2084 1.3989 1.0891 1.3991 1.0893 1.0886 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A55 5 4 4 6 4 4 7 2 2 3 1 1 6 2 2 5 3 3 5 2 2 2 22 22 23 3 3 3 25 25 26 1 1 1 14 14 28 12 12 13 11 11 15 11 11 16 12 12 17 13 13 17 15 15 16 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 15 15 15 16 16 16 17 17 17 10 6 8 8 7 9 9 3 19 19 6 7 7 5 20 20 5 21 21 22 23 24 23 24 24 25 26 27 26 27 27 14 28 29 28 29 29 13 18 18 15 30 30 16 31 31 17 32 32 17 33 33 16 34 34 117.5584 120.4515 120.5255 119.023 120.1526 119.4399 120.4075 120.3779 120.168 119.4542 125.3555 112.201 122.4436 118.1073 119.7 122.1927 118.4671 122.153 119.3799 112.8215 111.1655 111.1758 107.08 107.0795 107.2284 112.8377 111.1451 111.1353 107.1156 107.116 107.2034 104.6753 108.3561 108.3559 112.1668 112.1648 110.8037 120.0222 120.1823 119.7955 119.6966 119.9441 120.3593 119.7001 119.8202 120.4797 120.2648 119.7973 119.938 120.261 119.7846 119.9543 120.0553 119.9768 119.9678 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A56 A57 A58 A59 10 11 10 11 14 18 14 18 18 14 18 14 21 30 21 30 -1 -1 -2 -2 179.4436 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.5943 179.9989 179.9878 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 10 10 5 5 5 6 6 8 8 4 4 8 8 4 4 4 6 6 6 7 7 9 9 4 4 9 9 4 4 4 7 7 7 1 1 7 7 1 1 6 6 1 1 28 28 29 29 13 13 18 18 12 12 18 18 11 11 30 30 11 11 31 31 12 12 32 32 13 13 33 33 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 5 5 10 10 10 4 4 4 4 6 6 6 6 8 8 8 8 8 8 4 4 4 4 7 7 7 7 9 9 9 9 9 9 6 6 6 6 7 7 7 7 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 6 7 14 28 29 3 19 3 19 5 20 5 20 22 23 24 22 23 24 2 19 2 19 5 21 5 21 25 26 27 25 26 27 2 20 2 20 3 21 3 21 12 13 12 13 12 13 15 30 15 30 16 31 16 31 17 32 17 32 17 33 17 33 16 34 16 34 15 34 15 34 0.0046 -179.9961 -179.9943 60.149 -60.14 0.0 -179.9999 -179.9958 0.0044 0.0018 -179.9972 179.9976 -0.0014 -0.1327 120.1741 -120.4462 179.8715 -59.8217 59.5581 -0.0017 179.9982 -179.9968 0.003 0.0015 -179.9991 179.9966 -0.004 -179.8897 -59.5403 59.7676 0.1152 120.4645 -120.2276 179.9972 -0.0038 -0.0019 179.997 -179.999 0.0016 0.0003 -179.9991 -179.2724 0.7313 -62.0783 117.9255 63.5366 -116.4596 0.0021 -179.9966 -179.9991 0.0022 -0.0004 179.9964 -179.9992 -0.0024 -0.002 179.9996 179.9968 -0.0017 -0.0015 179.9984 -179.9983 0.0016 0.0002 -179.9989 179.9986 -0.0004 0.0016 -179.9994 -179.9983 0.0008 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 175 204 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 34 34 34 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= 9870 NPrTT= 50512 LenC2= 7980 LenP2D= 25496. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 6.48D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 175 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00228 0.00806 0.00827 0.00839 0.01188 0.01542 0.01578 0.02000 0.02007 0.02013 0.02018 0.02045 0.02053 0.02057 0.02059 0.02069 0.02089 0.02100 0.02102 0.02102 0.02112 0.02120 0.02123 0.03329 0.04176 0.04427 0.05621 0.06712 0.07175 0.07187 0.07221 0.07264 0.09345 0.11194 0.13898 0.15015 0.15848 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16012 0.16020 0.16080 0.20079 0.21977 0.22047 0.22874 0.23079 0.23488 0.23555 0.24518 0.24993 0.25027 0.25633 0.29309 0.31202 0.32534 0.32637 0.33015 0.33591 0.33729 0.33739 0.33750 0.33858 0.33929 0.34644 0.34869 0.34905 0.34921 0.34975 0.35088 0.35280 0.35375 0.35952 0.39972 0.40696 0.41290 0.41295 0.41591 0.42798 0.43702 0.44759 0.45260 0.45370 0.45578 0.45913 0.46222 0.47177 0.50511 1.00715 RFO step: Lambda=-6.25787282D-07. 1 2 3 0.00153062 0.00000130 0.00000000 0.00000059 0.00000011 0.00000011 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 R35 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 A55 A56 A57 A58 A59 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 2.66620 2.79762 2.66706 2.68717 2.87270 2.69037 2.66191 2.87148 2.07348 2.66944 2.67857 2.06958 2.06904 2.08502 2.09109 2.09106 2.08483 2.09068 2.09070 2.76266 2.09988 2.09990 2.69322 2.69367 2.71367 2.66459 2.06962 2.66419 2.06909 2.33405 2.67371 2.07043 2.67397 2.07042 2.07022 2.03260 2.08199 2.11220 2.08899 2.07506 2.10032 2.10780 2.11751 2.08359 2.08208 2.17781 1.99907 2.10631 2.08727 2.07418 2.12173 2.09824 2.11745 2.06750 1.94334 1.94327 1.94334 1.88028 1.88035 1.86990 1.94700 1.94031 1.94029 1.88208 1.88201 1.86888 1.89808 1.91085 1.91085 1.92827 1.92841 1.88731 2.07628 2.10947 2.09744 2.10041 2.08121 2.10156 2.09979 2.07906 2.10434 2.10061 2.08855 2.09403 2.10125 2.08795 2.09398 2.08804 2.09747 2.09767 3.16429 3.16538 3.14206 3.14203 0.00000 -3.14148 3.14033 1.03192 -1.03428 0.00006 -3.14146 -3.14143 0.00023 -0.00003 -3.14153 3.14146 -0.00004 -0.00244 2.09631 -2.10131 3.13926 -1.04518 1.04039 -0.00009 3.14143 -3.14156 -0.00004 0.00010 3.14157 3.14157 -0.00014 -3.13984 -1.03834 1.04195 0.00187 2.10338 -2.09952 -3.14144 0.00006 0.00004 3.14154 3.14142 -0.00006 -0.00008 -3.14155 -3.13313 0.00784 -1.03358 2.10739 1.05011 -2.09211 -0.00004 3.14158 3.14127 -0.00030 0.00017 3.14156 -3.14115 0.00024 -0.00010 3.14157 3.14147 -0.00004 -0.00015 3.14142 -3.14154 0.00003 0.00011 -3.14149 -3.14156 0.00003 0.00001 -3.14157 -3.14156 0.00004 0.00005 -0.00022 0.00006 0.00003 0.00005 0.00004 0.00012 -0.00001 -0.00003 -0.00010 -0.00002 -0.00001 -0.00005 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00008 0.00003 0.00003 -0.00001 0.00008 0.00003 0.00006 0.00000 0.00004 -0.00001 0.00001 0.00003 0.00000 0.00002 0.00001 0.00000 -0.00016 0.00001 -0.00003 0.00001 0.00000 0.00002 -0.00003 0.00000 -0.00003 0.00003 -0.00025 0.00007 0.00018 -0.00008 0.00008 0.00000 -0.00012 0.00006 0.00006 0.00005 0.00001 0.00001 -0.00003 -0.00003 -0.00001 0.00004 0.00001 0.00001 -0.00003 -0.00003 -0.00001 0.00000 0.00003 0.00003 -0.00002 -0.00002 -0.00002 -0.00001 0.00007 -0.00006 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00007 0.00003 0.00000 0.00000 0.00001 0.00001 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 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00020 -0.00011 0.00003 -0.00002 0.00003 -0.00006 0.00004 0.00005 -0.00002 -0.00005 -0.00002 -0.00004 -0.00003 -0.00003 -0.00004 -0.00004 -0.00004 -0.00003 -0.00003 0.00006 0.00002 0.00002 -0.00001 -0.00001 -0.00003 0.00000 -0.00002 -0.00001 -0.00002 -0.00005 -0.00003 -0.00001 -0.00002 -0.00001 -0.00002 0.00020 0.00004 -0.00005 0.00001 -0.00006 0.00006 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00004 0.00004 -0.00006 0.00001 0.00006 0.00003 -0.00005 0.00002 0.00001 -0.00002 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-0.00006 -0.00016 -0.00006 -0.00002 -0.00003 -0.00005 -0.00003 -0.00003 0.00027 0.00011 0.00012 -0.00004 0.00019 0.00004 0.00014 -0.00003 0.00009 -0.00004 -0.00003 0.00004 -0.00001 0.00005 0.00001 -0.00001 -0.00059 0.00009 -0.00016 0.00007 0.00000 0.00015 -0.00015 0.00008 -0.00026 0.00018 -0.00110 0.00027 0.00082 -0.00047 0.00050 -0.00003 -0.00052 0.00022 0.00030 0.00029 0.00006 0.00005 -0.00018 -0.00018 -0.00006 0.00021 0.00005 0.00005 -0.00016 -0.00015 -0.00002 0.00005 0.00032 0.00032 -0.00021 -0.00018 -0.00030 -0.00005 0.00041 -0.00036 0.00001 0.00005 -0.00006 0.00005 0.00000 -0.00005 0.00001 0.00000 -0.00002 -0.00006 0.00008 -0.00002 0.00003 -0.00001 -0.00002 -0.00109 0.00009 -0.00007 -0.00008 0.00037 0.00036 0.00021 0.00024 0.00022 -0.00001 0.00001 -0.00005 -0.00002 0.00002 -0.00005 0.00005 -0.00002 -0.00001 0.00000 -0.00001 -0.00004 -0.00003 -0.00004 -0.00002 -0.00005 0.00000 -0.00003 0.00004 0.00001 0.00002 -0.00001 -0.00007 -0.00009 -0.00006 -0.00005 -0.00007 -0.00004 0.00000 0.00006 0.00001 0.00008 -0.00003 0.00000 -0.00004 -0.00001 -0.00177 -0.00169 -0.00168 -0.00161 -0.00182 -0.00175 -0.00003 -0.00002 0.00000 0.00000 0.00000 0.00003 -0.00003 0.00000 0.00004 0.00002 0.00003 0.00001 0.00002 0.00002 -0.00001 0.00000 -0.00002 -0.00003 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00054 -0.00092 0.00022 0.00002 0.00023 -0.00001 0.00038 0.00009 -0.00013 -0.00034 -0.00011 -0.00010 -0.00020 -0.00010 -0.00006 -0.00006 -0.00009 -0.00007 -0.00007 0.00033 0.00013 0.00013 -0.00005 0.00018 0.00001 0.00014 -0.00004 0.00008 -0.00005 -0.00009 0.00001 -0.00001 0.00003 0.00000 -0.00003 -0.00039 0.00013 -0.00021 0.00008 -0.00006 0.00021 -0.00015 0.00009 -0.00027 0.00018 -0.00109 0.00023 0.00086 -0.00053 0.00051 0.00002 -0.00050 0.00018 0.00032 0.00029 0.00005 0.00003 -0.00017 -0.00017 -0.00005 0.00021 0.00004 0.00004 -0.00015 -0.00014 -0.00002 0.00012 0.00036 0.00036 -0.00025 -0.00023 -0.00035 -0.00007 0.00049 -0.00042 0.00002 0.00004 -0.00006 0.00006 -0.00002 -0.00004 0.00002 0.00000 -0.00002 -0.00005 0.00008 -0.00003 0.00002 -0.00001 -0.00001 -0.00129 0.00013 -0.00006 -0.00006 0.00037 0.00036 0.00018 0.00019 0.00019 -0.00001 0.00001 -0.00005 -0.00002 0.00002 -0.00005 0.00005 -0.00001 -0.00001 0.00000 -0.00001 -0.00004 -0.00003 -0.00004 -0.00002 -0.00004 0.00000 -0.00003 0.00004 0.00002 0.00002 0.00000 -0.00007 -0.00009 -0.00007 -0.00006 -0.00007 -0.00005 -0.00001 0.00005 0.00000 0.00007 -0.00002 0.00000 -0.00003 -0.00001 -0.00190 -0.00185 -0.00181 -0.00175 -0.00198 -0.00192 -0.00003 -0.00002 -0.00001 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00004 0.00002 0.00003 0.00001 0.00002 0.00002 0.00000 0.00000 -0.00002 -0.00003 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 2.66674 2.79670 2.66728 2.68719 2.87293 2.69036 2.66229 2.87157 2.07335 2.66910 2.67847 2.06948 2.06884 2.08492 2.09102 2.09100 2.08475 2.09062 2.09064 2.76298 2.10000 2.10003 2.69317 2.69385 2.71368 2.66474 2.06957 2.66427 2.06904 2.33397 2.67372 2.07042 2.67400 2.07043 2.07019 2.03221 2.08212 2.11199 2.08908 2.07500 2.10053 2.10765 2.11760 2.08332 2.08226 2.17671 1.99930 2.10717 2.08673 2.07469 2.12176 2.09774 2.11762 2.06782 1.94364 1.94331 1.94337 1.88011 1.88017 1.86985 1.94721 1.94035 1.94033 1.88193 1.88187 1.86885 1.89820 1.91121 1.91121 1.92802 1.92818 1.88696 2.07621 2.10996 2.09702 2.10044 2.08125 2.10150 2.09984 2.07904 2.10430 2.10062 2.08855 2.09401 2.10120 2.08803 2.09396 2.08806 2.09746 2.09766 3.16299 3.16551 3.14200 3.14198 0.00037 -3.14113 3.14051 1.03212 -1.03409 0.00005 -3.14145 -3.14148 0.00021 -0.00002 -3.14158 3.14151 -0.00005 -0.00244 2.09631 -2.10132 3.13922 -1.04521 1.04034 -0.00011 3.14139 -3.14156 -0.00007 0.00014 3.14159 -3.14159 -0.00014 -3.13991 -1.03843 1.04188 0.00182 2.10330 -2.09957 -3.14145 0.00011 0.00005 -3.14158 3.14140 -0.00006 -0.00011 -3.14156 -3.13503 0.00599 -1.03538 2.10564 1.04813 -2.09403 -0.00007 3.14156 3.14127 -0.00029 0.00016 3.14158 -3.14117 0.00025 -0.00006 3.14159 3.14149 -0.00004 -0.00013 3.14144 -3.14155 0.00002 0.00010 -3.14151 -3.14156 0.00002 0.00000 -3.14158 -3.14157 0.00004 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000254 0.000043 0.005522 0.001531 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.092649e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 2 2 2 3 3 3 4 5 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 15 15 16 16 17 5 10 4 6 8 4 7 9 19 6 7 20 21 22 23 24 25 26 27 14 28 29 12 13 18 15 30 16 31 18 17 32 17 33 34 1.4109 1.4804 1.4113 1.422 1.5202 1.4237 1.4086 1.5195 1.0972 1.4126 1.4174 1.0952 1.0949 1.1033 1.1066 1.1065 1.1032 1.1063 1.1064 1.4619 1.1112 1.1112 1.4252 1.4254 1.436 1.41 1.0952 1.4098 1.0949 1.2351 1.4149 1.0956 1.415 1.0956 1.0955 -DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0|-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 = 0.0001|-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 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 A55 5 4 4 6 4 4 7 2 2 3 1 1 6 2 2 5 3 3 5 2 2 2 22 22 23 3 3 3 25 25 26 1 1 1 14 14 28 12 12 13 11 11 15 11 11 16 12 12 17 13 13 17 15 15 16 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 15 15 15 16 16 16 17 17 17 10 6 8 8 7 9 9 3 19 19 6 7 7 5 20 20 5 21 21 22 23 24 23 24 24 25 26 27 26 27 27 14 28 29 28 29 29 13 18 18 15 30 30 16 31 31 17 32 32 17 33 33 16 34 34 116.4594 119.2892 121.0204 119.6904 118.8924 120.3396 120.768 121.3243 119.381 119.2947 124.7791 114.5385 120.6824 119.5916 118.842 121.5664 120.2201 121.3207 118.4592 111.3454 111.3411 111.3449 107.7323 107.736 107.1372 111.5551 111.1714 111.1705 107.8353 107.8312 107.0788 108.7522 109.4838 109.4839 110.4817 110.4898 108.1348 118.9619 120.8637 120.1744 120.3447 119.2448 120.4105 120.3089 119.1212 120.5699 120.3559 119.6649 119.9793 120.3929 119.6306 119.9765 119.6358 120.1764 120.1878 -DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-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 = 0.0001|-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 A56 A57 A58 10 11 10 14 18 14 18 14 18 21 30 21 -1 -1 -2 181.3004 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0 181.3628 180.0269 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 10 10 5 5 5 6 6 8 8 4 4 8 8 4 4 4 6 6 6 7 7 9 9 4 4 9 9 4 4 4 7 7 7 1 1 7 7 1 1 6 6 1 1 28 28 29 29 13 13 18 18 12 12 18 18 11 11 30 30 11 11 31 31 12 12 32 32 13 13 33 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 5 5 10 10 10 4 4 4 4 6 6 6 6 8 8 8 8 8 8 4 4 4 4 7 7 7 7 9 9 9 9 9 9 6 6 6 6 7 7 7 7 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 6 7 14 28 29 3 19 3 19 5 20 5 20 22 23 24 22 23 24 2 19 2 19 5 21 5 21 25 26 27 25 26 27 2 20 2 20 3 21 3 21 12 13 12 13 12 13 15 30 15 30 16 31 16 31 17 32 17 32 17 33 17 33 16 34 16 34 15 34 15 0.0002 -179.9937 179.9276 59.1249 -59.2598 0.0033 -179.9926 -179.9909 0.0132 -0.0019 -179.9964 179.9923 -0.0022 -0.1396 120.1096 -120.3962 179.8663 -59.8845 59.6098 -0.0051 179.9908 -179.9984 -0.0025 0.0055 179.9987 -180.0012 -0.008 -179.8994 -59.4923 59.6993 0.1074 120.5145 -120.2939 -179.9911 0.0032 0.0025 -180.0032 179.9898 -0.0035 -0.0043 -179.9977 -179.5151 0.4491 -59.2195 120.7447 60.1668 -119.869 -0.0022 179.9991 179.9817 -0.017 0.0095 179.998 -179.9745 0.014 -0.0058 179.9989 179.9929 -0.0025 -0.0089 179.9898 -179.9972 0.0015 0.0066 -179.9938 -179.9981 0.0015 0.0007 -179.9988 -179.9979 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 220.1812999999999 AuxInfo=1/0/N:8,9,17,15,16,14,12,13,18,10,4,6,7,2,3,11,5,1/E:(1,2)(4,5)(7,8)(12,13)(14,15)/CRV:3.3,4.3,5.3,6.2,7.3,8.3,9.2,11.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:34OC3C3C3C3C3C3CCCC3C3C3C2C3C3C3C2HHHHHHHHHHHHHHHH/rB:;;s2s3;s1;s2s5;s3s5;s2;s3;s1;;s11;s11;s10;s12;s13;s15s16;s11s14;s4;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s12;s13;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.708684 0.000000 3.603341 2.435305 0.000000 4.144991 1.397448 1.409263 0.000000 1.376712 2.405701 2.409314 2.774528 0.000000 2.464283 1.407996 2.823698 2.435100 1.396990 0.000000 2.312195 2.816672 1.395006 2.430444 1.408924 2.459362 0.000000 4.964573 1.495387 3.808477 2.512345 3.774141 2.502328 4.312055 0.000000 4.818683 3.796165 1.494476 2.507954 3.789126 4.318032 2.507974 5.019119 0.000000 1.467035 4.274005 4.837283 5.077608 2.432355 2.868340 3.671932 5.217725 6.165391 0.000000 4.655350 8.242386 8.145171 8.800327 6.028539 6.867252 6.761847 9.280414 9.126033 4.067048 0.000000 5.776798 9.196004 9.347843 9.887906 7.120084 7.793111 7.986004 10.098908 10.406623 4.925902 1.407252 0.000000 5.138079 8.841077 8.355888 9.201013 6.495275 7.532042 6.963058 10.016065 9.142320 4.921671 1.407547 2.437960 0.000000 2.301418 5.664423 5.904373 6.349939 3.595284 4.270643 4.598895 6.655926 7.093287 1.440096 2.626968 3.546498 3.546510 0.000000 7.044210 10.543732 10.565517 11.181726 8.407351 9.146558 9.184670 11.479601 11.546218 6.286501 2.424353 1.396438 2.803309 4.879700 0.000000 6.533593 10.237291 9.704004 10.582605 7.888182 8.926302 8.315785 11.407041 10.427831 6.283057 2.424476 2.803428 1.396235 4.879576 2.423797 0.000000 7.368989 11.014324 10.726860 11.496910 8.744969 9.651657 9.331858 12.077638 11.558101 6.865736 2.798692 2.424082 2.423966 5.425660 1.398929 1.399050 0.000000 3.331919 6.844726 6.898941 7.460500 4.686924 5.460737 5.541631 7.862736 7.982429 2.648430 1.418620 2.449528 2.445013 1.208364 3.722795 3.719735 4.217307 0.000000 5.229353 2.157465 2.160472 1.085180 3.859699 3.418673 3.408242 2.724894 2.701066 6.144247 9.884665 10.971660 10.268367 7.431774 12.266898 11.645668 12.575395 8.545562 0.000000 2.777379 2.158586 3.904712 3.409982 2.174748 1.081073 3.445675 2.694450 5.398961 2.590204 6.649222 7.412202 7.492823 4.025243 8.797663 8.865137 9.446570 5.232071 4.305577 0.000000 2.483566 3.901816 2.176353 3.428629 2.159725 3.428798 1.085615 5.397119 2.754112 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129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 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 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.13233 0.85929 0.94777 0.90244 1.01992 1.10413 1.31509 0.21220 0.29408 0.46331 1.17439 0.81394 0.75922 0.36110 0.91527 0.92214 0.75160 -0.23701 -0.17191 0.19934 1.17440 0.81400 0.76205 0.34214 0.92669 0.91510 0.74795 -0.24438 -0.16942 0.21016 1.17430 0.81398 0.74482 0.56514 0.93110 0.91245 0.80574 0.26072 0.14270 0.26364 1.17443 0.81394 0.78182 0.25585 0.76958 0.97838 0.80718 -0.05648 -0.13026 0.19419 1.17422 0.81404 0.73938 0.55596 0.91961 0.92137 0.83545 0.06058 0.22690 0.29978 1.17429 0.81401 0.74554 0.56885 0.92903 0.91761 0.80756 0.17191 0.24037 0.25322 1.17416 0.81427 0.72440 0.72682 0.91913 0.90354 0.92666 0.22733 0.18855 0.22662 1.17416 0.81429 0.72450 0.72630 0.92964 0.89312 0.92689 0.23830 0.17325 0.22598 1.17433 0.81414 0.74667 0.64213 0.85346 0.79183 0.98535 0.08500 0.07702 0.19532 1.17429 0.81394 0.76045 0.38624 0.90303 0.93931 0.80310 -0.08942 -0.26730 0.21082 1.17437 0.81400 0.75311 0.54468 0.92129 0.94134 0.76108 0.05882 0.20323 0.23904 1.17437 0.81399 0.75341 0.55048 0.94123 0.92310 0.75800 0.12426 0.13123 0.23455 1.17441 0.81378 0.74758 0.27102 0.95063 0.83129 0.80589 0.01391 0.19869 0.16950 1.17438 0.81413 0.75595 0.51266 0.93374 0.93325 0.75532 0.06737 0.03556 0.24212 1.17439 0.81413 0.75615 0.51290 0.92269 0.94496 0.75451 -0.03310 0.13441 0.24204 1.17439 0.81414 0.75573 0.52395 0.94421 0.91945 0.75578 0.13723 -0.01773 0.24004 1.17444 0.81359 0.75503 0.31177 0.96365 0.80152 0.82609 0.01850 0.21979 0.20314 0.52147 0.23466 0.52243 0.21863 0.51589 0.21700 0.51393 0.25878 0.51116 0.26020 0.51118 0.26026 0.51398 0.25885 0.51081 0.25978 0.51080 0.25974 0.50801 0.25585 0.50800 0.25590 0.51772 0.23060 0.51642 0.22628 0.51886 0.24816 0.51866 0.24767 0.51900 0.24686 -0.1810 -1.2303 -0.0137 1.2436 -84.8810 -92.0211 -111.7571 -1.8087 0.2617 -0.0698 11.3387 4.1987 -15.5374 -1.8087 0.2617 -0.0698 -83.8778 7.1766 -28.3899 -13.3117 8.7537 -7.8376 1.2088 -2.2918 -7.8939 0.4327 -9851.6315 -1234.6077 -147.3277 16.7865 -52.7421 -1.6377 -2.9970 -71.3346 -3.8734 -1873.6577 -2065.2745 -245.5414 -0.2163 -20.3744 6.1252 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 0 0 220.1812999999999 AuxInfo=1/0/N:8,9,17,15,16,14,12,13,18,10,4,6,7,2,3,11,5,1/E:(1,2)(4,5)(7,8)(12,13)(14,15)/CRV:3.3,4.3,5.3,6.2,7.3,8.3,9.2,11.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:34OC3C3C3C3C3C3CCCC3C3C3C2C3C3C3C2HHHHHHHHHHHHHHHH/rB:;;s2s3;s1;s2s5;s3s5;s2;s3;s1;;s11;s11;s10;s12;s13;s15s16;s11s14;s4;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s12;s13;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.776478 0.000000 3.689210 2.471433 0.000000 4.216975 1.411350 1.423680 0.000000 1.410890 2.449768 2.450157 2.810011 0.000000 2.501955 1.421988 2.847258 2.444913 1.412606 0.000000 2.379253 2.838149 1.408623 2.439056 1.417441 2.459277 0.000000 5.045968 1.520167 3.867637 2.552281 3.840373 2.544476 4.358306 0.000000 4.922860 3.858877 1.519521 2.553683 3.848325 4.366741 2.546192 5.104310 0.000000 1.480437 4.302487 4.906797 5.119353 2.458379 2.881024 3.729392 5.249046 6.260891 0.000000 4.824941 8.394697 8.458098 9.029483 6.220803 6.984696 7.073000 9.378448 9.512610 4.132844 0.000000 5.962783 9.322733 9.646153 10.092970 7.313266 7.900761 8.290433 10.157161 10.780036 5.022981 1.425188 0.000000 5.327400 9.068557 8.750460 9.514734 6.732952 7.704140 7.341857 10.195809 9.622572 4.995785 1.425428 2.455693 0.000000 2.391755 5.742011 6.074551 6.467751 3.696001 4.325128 4.767095 6.709656 7.304063 1.461936 2.670955 3.625239 3.594513 0.000000 7.247676 10.697880 10.905641 11.422955 8.625262 9.276508 9.526862 11.559932 11.972147 6.395499 2.459646 1.410043 2.827937 4.969091 0.000000 6.736328 10.477674 10.124854 10.917104 8.140638 9.109962 8.716897 11.593480 10.945396 6.373888 2.459228 2.827187 1.409828 4.946411 2.446231 0.000000 7.585616 11.226091 11.127209 11.802486 8.994882 9.821692 9.722055 12.223218 12.053636 6.977785 2.845092 2.450818 2.451206 5.515850 1.414866 1.415005 0.000000 3.480001 6.968711 7.158612 7.647465 4.849106 5.554996 5.802435 7.942884 8.300427 2.696891 1.436014 2.488592 2.480262 1.235128 3.776414 3.770505 4.281090 0.000000 5.313786 2.171487 2.181624 1.097237 3.907248 3.438250 3.431140 2.754974 2.751043 6.194371 10.126418 11.182571 10.604908 7.557803 12.516936 12.005389 12.899042 8.742230 0.000000 2.799821 2.173465 3.942328 3.430853 2.194216 1.095174 3.459984 2.727289 5.461753 2.576961 6.677092 7.429946 7.570852 4.020866 8.832740 8.950822 9.518027 5.245614 4.333295 0.000000 2.545445 3.932616 2.187794 3.444700 2.164951 3.437569 1.094888 5.452682 2.779882 4.021846 6.780025 8.089926 6.842784 4.768638 9.234844 8.168581 9.276101 5.641306 4.353511 4.349199 0.000000 5.929703 2.179286 4.077164 2.655336 4.628293 3.466610 4.872240 1.103343 5.062197 6.273086 10.405566 11.223736 11.169610 7.734695 12.622398 12.574191 13.250031 8.969815 2.393821 3.800241 5.952972 0.000000 5.271853 2.181674 4.516415 3.286253 4.198429 2.865793 4.869897 1.106555 5.785009 5.288441 9.350371 10.044080 10.241193 6.716739 11.447957 11.620316 12.177030 7.929514 3.525010 2.783884 5.940685 1.784806 0.000000 5.270101 2.181713 4.517736 3.287924 4.197304 2.864007 4.870043 1.106543 5.787044 5.285653 9.348701 10.043869 10.238433 6.714393 11.447847 11.617991 12.175917 7.927505 3.527646 2.780581 5.940838 1.784839 1.780589 0.000000 4.880910 4.651677 2.181263 3.474873 4.066410 4.886362 2.651859 6.009885 1.103247 6.317789 9.173269 10.502682 9.127752 7.180240 11.618502 10.396980 11.577507 8.063689 3.822940 5.965110 2.424046 6.074654 6.651175 6.653374 0.000000 5.608173 4.209421 2.178815 2.871803 4.495589 4.874028 3.281051 5.302026 1.106342 6.901845 10.200241 11.454337 10.319613 7.974534 12.651467 11.637893 12.741634 8.982158 2.803456 5.946818 3.551589 5.121934 5.862057 6.128424 1.785727 0.000000 5.606721 4.210352 2.178810 2.873168 4.494660 4.873983 3.279783 5.303629 1.106352 6.900678 10.199313 11.455108 10.316977 7.973368 12.652212 11.635642 12.741011 8.981094 2.805913 5.946804 3.549555 5.123323 6.128185 5.866096 1.785689 1.779593 0.000000 2.126939 4.167428 5.088262 5.115788 2.735645 2.811615 4.055789 4.943035 6.494418 1.111207 4.636718 5.377750 5.589309 2.123416 6.760317 6.928791 7.438911 3.251917 6.144775 2.318890 4.486871 5.987784 4.759501 5.081771 6.654728 6.983442 7.208047 0.000000 2.126948 4.169398 5.089400 5.117423 2.736629 2.813500 4.056493 4.945328 6.495335 1.111218 4.637312 5.381747 5.586813 2.123526 6.763797 6.927130 7.439878 3.252289 6.146466 2.321178 4.487060 5.989298 5.087700 4.758977 6.655784 7.209833 6.983148 1.799514 0.000000 5.997667 9.068656 9.672598 9.966640 7.262042 7.658752 8.373497 9.759485 10.907843 4.847927 2.180758 1.095195 3.446327 3.606556 2.179694 3.922369 3.445063 2.711102 11.037182 7.054468 8.315579 10.848544 9.583423 9.584216 10.739208 11.563535 11.565479 5.075537 5.082301 0.000000 4.821722 8.598016 8.022153 8.900759 6.186944 7.293196 6.620875 9.828293 8.783012 4.795465 2.179395 3.445179 1.094916 3.549195 3.922828 2.180967 3.446161 2.695170 9.974759 7.312532 6.012950 10.746949 9.943603 9.939722 8.217061 9.483667 9.479319 5.462838 5.457654 4.346663 0.000000 8.134600 11.454290 11.816444 12.257349 9.483639 10.033898 10.455932 12.223130 12.933429 7.167040 3.449955 2.172054 3.923563 5.791569 1.095626 3.440089 2.179778 4.657865 13.344633 9.503547 10.221079 13.303741 12.061118 12.061877 12.621251 13.604966 13.606697 7.455864 7.460958 2.506687 5.018450 0.000000 7.312049 11.086771 10.509573 11.408905 8.689213 9.759057 9.114252 12.279547 11.200959 7.132821 3.449461 3.922808 2.171487 5.757033 3.440043 1.095621 2.179870 4.649408 12.481590 9.697965 8.455567 13.222457 12.350625 12.347668 10.559820 11.889019 11.885686 7.725875 7.722750 5.017987 2.508392 4.346958 0.000000 8.663195 12.318010 12.176217 12.878621 10.073612 10.915210 10.768774 13.318645 13.065518 8.073270 3.940607 3.443015 3.443322 6.611334 2.181802 2.182050 1.095515 5.376603 13.974414 10.612537 10.285649 14.345370 13.267548 13.266594 12.552504 13.751942 13.751415 8.525485 8.526541 4.350228 4.351641 2.513012 2.513291 0.000000 1.2098937 0.1168341 0.1067629 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= 198 198 198 198 198 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 9870 NPrTT= 50512 LenC2= 7866 LenP2D= 25101. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 6.65D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 197 197 198 198 199 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -731.262561450588 -731.372687277528 -0.110125826940 -731.528308983192 -0.155621705664 -731.244953797783 0.283355185409 -731.533554315469 -0.288600517686 -731.565875815825 -0.032321500356 -731.566160232697 -0.000284416872 -731.566193040315 -0.000032807618 -731.566195343392 -0.000002303078 -731.566291845501 -0.000096502109 -731.566291448219 0.000000397282 -731.566292136742 -0.000000688523 -731.566292175320 -0.000000038579 -731.566292211882 -0.000000036562 -731.566292215773 -0.000000003890 -731.566292215813 -0.000000000040 -731.566292215824 -0.000000000011 -731.566292215824 0.000000000000 -731.566292216 18 7.285919308982e+02 -3.869525031828e+03 1.325009260843e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882017. IVT= 155994 IEndB= 155994 NGot= 939524096 MDV= 684473772 LenX= 684473772 LenY= 684428387 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.12255004e-02 -4.84021220e-01 -5.39670991e-03 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 8 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 1 1 1 1 1 1 -0.013787964 0.003853106 -0.000131825 0.005793621 -0.003893272 0.000024100 0.000205552 0.007695441 0.000096046 -0.002716339 -0.000795152 -0.000032820 -0.000558667 0.008530708 0.000063622 0.001234837 0.004003296 0.000053228 0.007052107 -0.005207653 0.000032380 0.006457833 -0.009476855 -0.000002211 0.004670386 0.011016006 0.000146843 0.009170621 0.003137809 0.000133704 0.007433176 -0.001074384 0.000069504 -0.002527199 -0.007110900 0.000000351 0.002170523 0.008102313 -0.000011872 0.030584208 -0.017270498 0.000219738 -0.006010043 -0.008162811 -0.000027481 -0.001098010 0.010043166 -0.000034909 -0.011169022 0.003068594 -0.000101377 -0.035153590 0.007800556 -0.000350255 0.007531804 -0.000092506 0.000079685 -0.003780852 -0.008327208 -0.000126920 -0.003521457 0.003776052 -0.000008390 0.003365757 0.002384280 0.000055439 -0.001011768 -0.003637095 0.003372040 -0.000955288 -0.003577665 -0.003442106 -0.003483715 0.001854538 -0.000020462 0.003470962 0.000710473 0.003225686 0.003534967 0.000781182 -0.003140029 -0.001328888 -0.004142367 -0.002178068 -0.001363808 -0.004176334 0.002073249 0.001930271 -0.003780198 0.000030186 0.002948947 0.001607176 0.000018748 -0.003222220 -0.003084601 -0.000016897 -0.001194807 0.004183890 -0.000024271 -0.004671934 0.001260913 -0.000044659 0.035153590 0.006527384 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -731.575108367328 -731.575124799628 -0.000016432300 -731.575122649649 0.000002149979 -731.575125199884 -0.000002550235 -731.575125284686 -0.000000084802 -731.575125293895 -0.000000009210 -731.575125295048 -0.000000001153 -731.575125295192 -0.000000000144 -731.575125295193 0.000000000000 -731.575125295 9 7.276723027308e+02 -3.834081665892e+03 1.307800845084e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882017. IVT= 155994 IEndB= 155994 NGot= 939524096 MDV= 684473772 LenX= 684473772 LenY= 684428387 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.790221 -9.980658 -9.958742 -9.937337 -9.917849 -9.916011 -9.914720 -9.913773 -9.913704 -9.913255 -9.912936 -9.912624 -9.911635 -9.897781 -9.892142 -9.890858 -9.889684 -9.887847 -0.964810 -0.786571 -0.775323 -0.725646 -0.706019 -0.700924 -0.681503 -0.670300 -0.636993 -0.618331 -0.612766 -0.562891 -0.551918 -0.529058 -0.517517 -0.489087 -0.468054 -0.451229 -0.433584 -0.429763 -0.429739 -0.410831 -0.409781 -0.390202 -0.379704 -0.374523 -0.370085 -0.363643 -0.358385 -0.347007 -0.341094 -0.334667 -0.324595 -0.319365 -0.311697 -0.309372 -0.301869 -0.281784 -0.275571 -0.261902 -0.245900 -0.232988 -0.209880 -0.205969 -0.187974 -0.062548 -0.043104 -0.029109 -0.020503 -0.019109 0.041954 0.072875 0.088186 0.096339 0.098086 0.100420 0.108574 0.111833 0.112459 0.124134 0.130486 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1.344621 1.458878 1.471160 1.805398 22.288571 22.318289 22.438399 22.542852 22.545406 22.556221 22.562441 22.606909 22.635750 22.643852 22.670767 22.672738 22.693781 22.709020 22.763260 22.798021 22.842680 41.565171 29.116014 15.958858 15.956555 15.955183 15.944626 15.958250 15.954820 15.954755 15.956215 15.955849 15.956060 15.956240 15.956551 15.953712 15.953589 15.955968 15.954143 15.956059 2.517501 1.505242 1.517630 1.685760 1.520771 1.612455 1.612360 1.696340 1.683206 1.470136 1.553048 1.593170 1.453783 1.645428 1.479195 1.175024 1.330695 1.425103 1.319061 1.091584 1.346323 1.360758 1.438051 1.294610 1.185935 0.911671 1.367250 0.938868 1.247294 1.097288 0.961018 1.346247 1.241048 1.428936 1.374033 1.413768 1.575360 1.980326 1.125106 1.455868 1.320007 1.135236 1.183368 1.237811 1.629031 1.398339 1.378070 1.415253 1.561287 1.816175 1.570122 1.396245 1.205601 1.296756 1.004131 1.668674 1.320954 1.634665 1.493667 1.114709 1.118548 1.150618 1.081813 1.613941 1.204830 1.316822 1.330340 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57.392642 57.401694 57.405719 57.412550 57.411981 57.389176 57.391490 57.390854 57.384154 57.393202 57.396138 57.394503 57.381103 57.388612 57.437891 105.841667 7.276723027308D+02 PT1112.900S 2018-02-22T13:47:26.000+01:00 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 33 34 O 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 H H H H H H -0.250563 0.511907 0.521301 -0.614599 0.411386 -0.547287 -0.622384 -0.831487 -0.826424 -0.365263 0.365520 -0.410960 -0.404629 0.023308 -0.224503 -0.223073 -0.247175 -0.087539 0.243869 0.258941 0.267110 0.227291 0.228637 0.228558 0.227171 0.229409 0.229465 0.236138 0.236103 0.251677 0.257302 0.232976 0.233669 0.234148 0.00000 -9.91601 -9.91472 -9.91377 -9.91370 -9.91326 -9.91294 -9.91262 -9.91164 -9.89778 -9.89214 -9.89086 -9.88968 -9.88785 -0.96481 -0.78657 -0.77532 -0.72565 -0.70602 -0.70092 -0.68150 -0.67030 -0.63699 -0.61833 -0.61277 -0.56289 -0.55192 -0.52906 -0.51752 -0.48909 -0.46805 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161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.79022 -9.98066 -9.95874 -9.93734 -9.91785 -9.91601 -9.91472 -9.91377 -9.91370 -9.91326 -9.91294 -9.91262 -9.91164 -9.89778 -9.89214 -9.89086 -9.88968 -9.88785 -0.96481 -0.78657 -0.77532 -0.72565 -0.70602 -0.70092 -0.68150 -0.67030 -0.63699 -0.61833 -0.61277 -0.56289 -0.55192 -0.52906 -0.51752 -0.48909 -0.46805 -0.45123 -0.43358 -0.42976 -0.42974 -0.41083 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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 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.13239 0.85927 0.94970 0.91397 0.99622 1.09961 1.31847 0.22167 0.30369 0.46825 1.17443 0.81397 0.75739 0.39073 0.90699 0.90990 0.74998 -0.23089 -0.15744 0.20277 1.17444 0.81404 0.76038 0.36955 0.91406 0.90609 0.74716 -0.22299 -0.17003 0.21204 1.17435 0.81401 0.74488 0.57993 0.92504 0.90541 0.79666 0.25437 0.12569 0.26620 1.17447 0.81398 0.77838 0.28654 0.75567 0.96775 0.80659 -0.05336 -0.12693 0.20014 1.17427 0.81406 0.73962 0.57348 0.91429 0.91226 0.82427 0.05490 0.20677 0.30043 1.17432 0.81404 0.74527 0.57901 0.91962 0.91676 0.80158 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GINC-KIMIK2022 CBGUSER 000257996 EM64L-G09RevD.01 22-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C17H16O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 220.1812999999999 0 1 AuxInfo=1/0/N:8,9,17,15,16,14,12,13,18,10,4,6,7,2,3,11,5,1/E:(1,2)(4,5)(7,8)(12,13)(14,15)/CRV:3.3,4.3,5.3,6.2,7.3,8.3,9.2,11.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:34OC3C3C3C3C3C3CCCC3C3C3C2C3C3C3C2HHHHHHHHHHHHHHHH/rB:;;s2s3;s1;s2s5;s3s5;s2;s3;s1;;s11;s11;s10;s12;s13;s15s16;s11s14;s4;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s12;s13;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8527.inp" -scrdir="/scratch/" chk=000257996-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 000257996 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 16 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 1 1 1 1 1 1 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 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 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| 0.000376 0.000079 0.032951 0.008231 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.781772e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1067.0334202611 212 496 212 63 63 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 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 0 0 220.1812999999999 AuxInfo=1/0/N:8,9,17,15,16,14,12,13,18,10,4,6,7,2,3,11,5,1/E:(1,2)(4,5)(7,8)(12,13)(14,15)/CRV:3.3,4.3,5.3,6.2,7.3,8.3,9.2,11.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:34OC3C3C3C3C3C3CCCC3C3C3C2C3C3C3C2HHHHHHHHHHHHHHHH/rB:;;s2s3;s1;s2s5;s3s5;s2;s3;s1;;s11;s11;s10;s12;s13;s15s16;s11s14;s4;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s12;s13;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.776478 0.000000 3.689210 2.471433 0.000000 4.216975 1.411350 1.423680 0.000000 1.410891 2.449768 2.450156 2.810011 0.000000 2.501955 1.421988 2.847258 2.444913 1.412606 0.000000 2.379252 2.838148 1.408623 2.439056 1.417440 2.459277 0.000000 5.045968 1.520167 3.867637 2.552281 3.840372 2.544475 4.358306 0.000000 4.922860 3.858877 1.519521 2.553683 3.848325 4.366742 2.546192 5.104310 0.000000 1.480437 4.302487 4.906797 5.119352 2.458380 2.881024 3.729392 5.249045 6.260891 0.000000 4.824941 8.394696 8.458098 9.029483 6.220803 6.984696 7.072999 9.378447 9.512610 4.132844 0.000000 5.962784 9.322733 9.646153 10.092970 7.313266 7.900761 8.290433 10.157160 10.780036 5.022982 1.425189 0.000000 5.327400 9.068557 8.750461 9.514734 6.732953 7.704140 7.341857 10.195809 9.622573 4.995785 1.425427 2.455692 0.000000 2.391756 5.742011 6.074552 6.467751 3.696002 4.325129 4.767095 6.709656 7.304063 1.461936 2.670954 3.625239 3.594513 0.000000 7.247676 10.697880 10.905641 11.422955 8.625262 9.276508 9.526862 11.559931 11.972147 6.395499 2.459646 1.410042 2.827937 4.969090 0.000000 6.736328 10.477674 10.124855 10.917104 8.140638 9.109963 8.716897 11.593480 10.945396 6.373889 2.459228 2.827187 1.409828 4.946411 2.446231 0.000000 7.585616 11.226090 11.127209 11.802485 8.994882 9.821692 9.722055 12.223217 12.053636 6.977785 2.845092 2.450818 2.451205 5.515850 1.414866 1.415004 0.000000 3.480000 6.968710 7.158612 7.647465 4.849106 5.554996 5.802435 7.942883 8.300426 2.696891 1.436015 2.488592 2.480262 1.235127 3.776414 3.770506 4.281090 0.000000 5.313786 2.171487 2.181623 1.097237 3.907247 3.438249 3.431140 2.754974 2.751044 6.194371 10.126417 11.182571 10.604908 7.557803 12.516936 12.005389 12.899042 8.742229 0.000000 2.799821 2.173464 3.942327 3.430853 2.194215 1.095174 3.459983 2.727288 5.461752 2.576961 6.677093 7.429946 7.570852 4.020867 8.832740 8.950822 9.518027 5.245613 4.333294 0.000000 2.545444 3.932616 2.187795 3.444701 2.164951 3.437569 1.094888 5.452682 2.779883 4.021845 6.780024 8.089925 6.842784 4.768638 9.234843 8.168580 9.276100 5.641305 4.353511 4.349198 0.000000 5.929704 2.179286 4.077163 2.655336 4.628293 3.466610 4.872240 1.103343 5.062198 6.273085 10.405565 11.223736 11.169610 7.734695 12.622398 12.574191 13.250031 8.969815 2.393821 3.800241 5.952972 0.000000 5.271854 2.181674 4.516414 3.286253 4.198428 2.865793 4.869896 1.106555 5.785009 5.288441 9.350371 10.044081 10.241193 6.716739 11.447957 11.620316 12.177030 7.929514 3.525010 2.783884 5.940685 1.784806 0.000000 5.270102 2.181714 4.517736 3.287925 4.197304 2.864007 4.870043 1.106543 5.787045 5.285653 9.348701 10.043869 10.238433 6.714393 11.447847 11.617991 12.175917 7.927504 3.527647 2.780581 5.940838 1.784839 1.780589 0.000000 4.880910 4.651678 2.181263 3.474874 4.066410 4.886362 2.651859 6.009885 1.103247 6.317790 9.173269 10.502682 9.127753 7.180240 11.618502 10.396980 11.577507 8.063689 3.822940 5.965110 2.424046 6.074655 6.651175 6.653375 0.000000 5.608173 4.209421 2.178815 2.871803 4.495589 4.874027 3.281051 5.302026 1.106341 6.901845 10.200241 11.454337 10.319614 7.974535 12.651467 11.637893 12.741633 8.982158 2.803456 5.946817 3.551590 5.121934 5.862057 6.128424 1.785728 0.000000 5.606721 4.210352 2.178810 2.873168 4.494660 4.873983 3.279783 5.303629 1.106352 6.900678 10.199312 11.455108 10.316977 7.973368 12.652212 11.635641 12.741010 8.981093 2.805913 5.946803 3.549555 5.123324 6.128185 5.866097 1.785689 1.779593 0.000000 2.126939 4.167428 5.088262 5.115788 2.735645 2.811615 4.055789 4.943034 6.494418 1.111207 4.636719 5.377750 5.589309 2.123417 6.760317 6.928791 7.438911 3.251917 6.144775 2.318890 4.486870 5.987784 4.759501 5.081771 6.654728 6.983443 7.208047 0.000000 2.126948 4.169397 5.089400 5.117422 2.736628 2.813500 4.056492 4.945328 6.495334 1.111218 4.637312 5.381748 5.586814 2.123526 6.763797 6.927131 7.439878 3.252289 6.146465 2.321178 4.487059 5.989297 5.087700 4.758977 6.655783 7.209832 6.983148 1.799514 0.000000 5.997667 9.068656 9.672598 9.966640 7.262042 7.658752 8.373497 9.759484 10.907843 4.847927 2.180758 1.095194 3.446327 3.606555 2.179694 3.922369 3.445063 2.711102 11.037181 7.054468 8.315578 10.848544 9.583423 9.584216 10.739208 11.563535 11.565478 5.075537 5.082301 0.000000 4.821722 8.598015 8.022153 8.900759 6.186944 7.293196 6.620875 9.828292 8.783012 4.795465 2.179394 3.445179 1.094916 3.549195 3.922828 2.180967 3.446160 2.695170 9.974759 7.312532 6.012950 10.746949 9.943604 9.939722 8.217061 9.483667 9.479319 5.462838 5.457653 4.346662 0.000000 8.134600 11.454290 11.816444 12.257349 9.483640 10.033898 10.455932 12.223130 12.933429 7.167040 3.449955 2.172054 3.923562 5.791569 1.095626 3.440088 2.179779 4.657865 13.344633 9.503548 10.221079 13.303742 12.061119 12.061877 12.621252 13.604966 13.606697 7.455865 7.460958 2.506687 5.018449 0.000000 7.312049 11.086771 10.509573 11.408905 8.689213 9.759058 9.114252 12.279547 11.200959 7.132822 3.449461 3.922808 2.171487 5.757033 3.440043 1.095621 2.179869 4.649408 12.481590 9.697965 8.455567 13.222457 12.350625 12.347668 10.559820 11.889019 11.885685 7.725876 7.722750 5.017987 2.508392 4.346958 0.000000 8.663195 12.318010 12.176218 12.878621 10.073612 10.915210 10.768773 13.318645 13.065517 8.073270 3.940607 3.443015 3.443322 6.611334 2.181803 2.182049 1.095515 5.376603 13.974413 10.612537 10.285649 14.345370 13.267548 13.266593 12.552504 13.751942 13.751415 8.525486 8.526542 4.350228 4.351641 2.513012 2.513291 0.000000 C17H16O 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 0 0 220.1812999999999 AuxInfo=1/0/N:8,9,17,15,16,14,12,13,18,10,4,6,7,2,3,11,5,1/E:(1,2)(4,5)(7,8)(12,13)(14,15)/CRV:3.3,4.3,5.3,6.2,7.3,8.3,9.2,11.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:34OC3C3C3C3C3C3CCCC3C3C3C2C3C3C3C2HHHHHHHHHHHHHHHH/rB:;;s2s3;s1;s2s5;s3s5;s2;s3;s1;;s11;s11;s10;s12;s13;s15s16;s11s14;s4;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s12;s13;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2098936 0.1168341 0.1067629 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= 9870 NPrTT= 50512 LenC2= 7866 LenP2D= 25101. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 6.65D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 197 197 197 198 199 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -731.295348647362 -731.393317771333 -0.097969123971 -731.534587573244 -0.141269801911 -731.214091620991 0.320495952254 -731.537696356884 -0.323604735894 -731.574744220195 -0.037047863311 -731.575040587876 -0.000296367682 -731.575081011717 -0.000040423841 -731.575083682575 -0.000002670858 -731.575132311203 -0.000048628628 -731.575131499254 0.000000811949 -731.575132722185 -0.000001222930 -731.575132750694 -0.000000028509 -731.575132816875 -0.000000066182 -731.575132822731 -0.000000005855 -731.575132822831 -0.000000000100 -731.575132822849 -0.000000000018 -731.575132822883 -0.000000000034 -731.575132823 18 7.276722694888e+02 -3.834081684785e+03 1.307800862212e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=259882369. IVT= 156346 IEndB= 156346 NGot= 939524096 MDV= 684473420 LenX= 684473420 LenY= 684428035 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 939523540 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=259736210. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 9.39D-15 1.00D-09 XBig12= 6.46D+02 1.55D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 9.39D-15 1.00D-09 XBig12= 2.01D+02 2.51D+00. 102 vectors produced by pass 2 Test12= 9.39D-15 1.00D-09 XBig12= 1.06D+00 1.12D-01. 102 vectors produced by pass 3 Test12= 9.39D-15 1.00D-09 XBig12= 6.01D-04 3.13D-03. 71 vectors produced by pass 4 Test12= 9.39D-15 1.00D-09 XBig12= 1.53D-07 4.34D-05. 13 vectors produced by pass 5 Test12= 9.39D-15 1.00D-09 XBig12= 9.10D-12 3.15D-07. 2 vectors produced by pass 6 Test12= 9.39D-15 1.00D-09 XBig12= 1.99D-15 6.63D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 494 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 200.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 324.318 7.923 191.206 -0.111 0.144 85.866 547.005 27.449 372.611 -0.308 0.411 130.090 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1788.200S 2018-02-22T13:55:00.000+01:00 -18.79022 -9.98066 -9.95874 -9.93734 -9.91785 -9.91601 -9.91472 -9.91377 -9.91370 -9.91326 -9.91294 -9.91263 -9.91163 -9.89778 -9.89214 -9.89086 -9.88968 -9.88785 -0.96481 -0.78657 -0.77532 -0.72565 -0.70602 -0.70092 -0.68150 -0.67030 -0.63699 -0.61833 -0.61277 -0.56289 -0.55192 -0.52906 -0.51752 -0.48909 -0.46805 -0.45123 -0.43358 -0.42976 -0.42974 -0.41083 -0.40978 -0.39020 -0.37970 -0.37452 -0.37009 -0.36364 -0.35839 -0.34701 -0.34110 -0.33467 -0.32459 -0.31937 -0.31170 -0.30937 -0.30187 -0.28178 -0.27557 -0.26190 -0.24590 -0.23299 -0.20988 -0.20597 -0.18797 -0.06255 -0.04310 -0.02911 -0.02050 -0.01911 0.04195 0.07287 0.08819 0.09634 0.09809 0.10042 0.10857 0.11183 0.11246 0.12413 0.13048 0.14036 0.14131 0.15092 0.15282 0.15645 0.15731 0.16556 0.17480 0.17834 0.17871 0.18627 0.18800 0.19287 0.19883 0.20726 0.21073 0.22711 0.24082 0.25001 0.25390 0.25497 0.25999 0.26245 0.27202 0.27932 0.28319 0.28755 0.29384 0.30264 0.30280 0.31693 0.31795 0.32882 0.33647 0.34066 0.34558 0.35518 0.35904 0.36245 0.37422 0.37888 0.38273 0.38979 0.39029 0.39547 0.40039 0.40416 0.41145 0.42568 0.42777 0.43073 0.43480 0.44065 0.45007 0.46741 0.46957 0.47613 0.47879 0.47909 0.49181 0.51349 0.53509 0.57028 0.58121 0.58701 0.58839 0.60623 0.61591 0.63655 0.64675 0.65708 0.66062 0.67445 0.70856 0.73043 0.74604 0.77710 0.79432 0.82872 0.84050 0.87056 0.89214 0.89775 0.90649 0.91120 0.91569 0.92147 0.94387 0.95894 0.97222 0.99129 1.01886 1.04111 1.05640 1.06695 1.06850 1.07967 1.08138 1.09280 1.10410 1.11037 1.13339 1.14868 1.17025 1.21472 1.22607 1.26057 1.27912 1.29275 1.29523 1.31770 1.34462 1.45888 1.47116 1.80540 22.28857 22.31829 22.43840 22.54285 22.54540 22.55622 22.56244 22.60691 22.63575 22.64385 22.67077 22.67274 22.69378 22.70902 22.76326 22.79802 22.84268 41.56517 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 33 34 O 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 H H H H H H -0.263236 0.482183 0.495265 -0.586533 0.396725 -0.514382 -0.596856 -0.817678 -0.811506 -0.351166 0.356376 -0.395453 -0.396591 0.007550 -0.221161 -0.217349 -0.243815 -0.093455 0.234244 0.249107 0.257454 0.225051 0.228318 0.228232 0.226042 0.228924 0.228982 0.237835 0.237881 0.245885 0.252741 0.229290 0.230154 0.230940 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 O C C C C C C C C C C C C C C C C C -0.263236 0.482183 0.495265 -0.352290 0.396725 -0.265275 -0.339402 -0.136077 -0.127557 0.124550 0.356376 -0.149569 -0.143850 0.007550 0.008129 0.012805 -0.012874 -0.093455 0.00000 1.73698781e-02 -5.22515458e-01 -7.76439577e-05 3.24317710e+02 7.92300285e+00 1.91206428e+02 -1.10886380e-01 1.43704471e-01 8.58661905e+01 -2.6617 -0.0008 -0.0007 0.0007 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