Gaussian 09 GINC-KIMIK2033 CBGUSER 000252781 EM64L-G09RevD.01 15-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 228.1586999999999 0 1 AuxInfo=1/0/N:18,15,16,14,11,12,10,13,17,5,4,7,9,6,8,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.1,17.1/rA:28OO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;s4;s4;s5;s2s6s7;s1s6;s4;s5;s7;s9;s10s13;s11;s12s15;s1s3;s17;s10;s11;s12;s13;s14;s15;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6599.inp" -scrdir="/scratch/" chk=000252781.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 000252781 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 16 16 16 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 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 (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 1 1 2 3 4 4 4 5 5 6 6 7 7 9 10 10 11 11 12 12 13 13 14 15 15 16 17 18 18 18 9 17 8 17 5 6 10 7 11 8 9 8 12 13 14 19 15 20 16 21 14 22 23 16 24 25 18 26 27 28 1.3858 1.4181 1.205 1.1972 1.4807 1.4337 1.3802 1.4291 1.3819 1.4979 1.3838 1.5067 1.3792 1.4171 1.416 1.0868 1.4131 1.0872 1.4132 1.0907 1.3859 1.0887 1.0919 1.3908 1.0906 1.0895 1.4808 1.1082 1.1005 1.1026 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 5 5 6 4 4 7 4 4 8 5 5 8 2 2 6 1 1 6 4 4 14 5 5 15 7 7 16 9 9 14 10 10 13 11 11 16 12 12 15 1 1 3 17 17 17 26 26 27 1 4 4 4 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 18 18 18 17 6 10 10 7 11 11 8 9 9 8 12 12 6 7 7 6 13 13 14 19 19 15 20 20 16 21 21 14 22 22 13 23 23 16 24 24 15 25 25 3 18 18 26 27 28 27 28 28 120.7936 108.1378 130.4902 121.3704 108.3826 131.0221 120.5952 109.5164 118.596 131.8798 109.3216 121.1608 129.5176 128.2001 127.1597 104.6283 122.6054 116.2718 120.9041 118.536 121.4252 120.0389 118.122 121.5483 120.3296 118.1386 121.053 120.8083 119.1528 119.0163 121.8309 121.435 118.8225 119.7419 121.2066 118.8965 119.8969 120.7768 119.1285 120.0947 120.5951 107.1548 132.1829 109.4384 111.4978 112.7329 107.6651 106.5663 108.7018 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 9 9 6 6 10 10 5 5 10 10 5 5 6 6 4 4 11 11 4 4 7 7 4 4 9 9 4 4 8 8 5 5 12 12 5 5 8 8 1 1 6 6 4 4 19 19 5 5 20 20 7 7 21 21 9 9 22 22 11 11 24 24 1 1 1 3 3 3 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 17 17 17 17 17 17 9 9 17 17 5 5 5 5 6 6 6 6 10 10 10 10 7 7 7 7 11 11 11 11 8 8 8 8 9 9 9 9 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 14 14 14 14 16 16 16 16 18 18 18 18 18 18 6 13 3 18 7 11 7 11 8 9 8 9 14 19 14 19 8 12 8 12 15 20 15 20 2 7 2 7 1 13 1 13 2 6 2 6 16 21 16 21 14 22 14 22 13 23 13 23 16 24 16 24 15 25 15 25 10 23 10 23 12 25 12 25 26 27 28 26 27 28 -60.8382 124.4951 -22.271 160.362 -0.6514 179.2572 178.8876 -1.2038 1.1305 -179.7643 -178.4588 0.6463 -179.4972 0.5462 -0.0103 -179.9669 -0.0791 179.8502 -179.999 -0.0697 -179.8563 0.0482 0.0429 179.9474 177.6617 -1.1449 -1.283 179.9104 -175.3123 -0.8868 3.5548 177.9804 -178.0875 0.7356 1.9908 -179.186 0.0543 -179.8858 179.9678 0.0278 175.2619 -4.7687 0.4978 -179.5328 -0.3984 179.8896 179.5588 -0.1532 -0.0047 179.9488 -179.9104 0.0431 -0.0157 -179.9571 179.9245 -0.0169 0.1637 179.8731 -179.8048 -0.0954 -0.0093 179.9316 -179.9623 -0.0215 -96.1564 144.8408 22.2478 86.9027 -32.1002 -154.6931 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 159 168 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 28 28 28 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= 8256 NPrTT= 43186 LenC2= 7489 LenP2D= 25173. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 1.72D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 159 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00093 0.01042 0.01437 0.01595 0.01613 0.01704 0.01736 0.01793 0.01977 0.02007 0.02047 0.02064 0.02074 0.02085 0.02118 0.02130 0.02147 0.02193 0.02209 0.02271 0.03640 0.04427 0.05137 0.07372 0.07856 0.13269 0.15496 0.16000 0.16000 0.16000 0.16001 0.16006 0.16016 0.16222 0.16887 0.20336 0.22003 0.22189 0.22633 0.23451 0.24151 0.24574 0.24992 0.24999 0.25063 0.25403 0.26206 0.27779 0.30292 0.31873 0.32734 0.33459 0.33663 0.33918 0.34037 0.34600 0.34741 0.34778 0.34885 0.35031 0.35162 0.35440 0.35652 0.36358 0.39143 0.40748 0.41049 0.41993 0.42866 0.45866 0.46806 0.47415 0.47980 0.48107 0.48804 0.54727 0.85489 1.10483 RFO step: Lambda=-6.20443131D-07. 1 2 3 0.00130625 0.00000261 0.00000000 0.00000253 0.00000016 0.00000016 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 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 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 2.67563 2.72260 2.38776 2.34176 2.81301 2.69991 2.65333 2.69535 2.65525 2.84087 2.65386 2.84177 2.65068 2.67551 2.68718 2.06871 2.68605 2.07004 2.68167 2.06899 2.66827 2.06709 2.06988 2.67641 2.07069 2.06950 2.84283 2.08873 2.07833 2.08130 2.08032 1.88912 2.28781 2.10614 1.89269 2.29426 2.09623 1.90448 2.09697 2.28112 1.90405 2.12483 2.25431 2.23091 2.21795 1.83410 2.12355 2.06659 2.09122 2.06727 2.11911 2.09678 2.06694 2.12004 2.09621 2.06293 2.10007 2.12019 2.08639 2.07984 2.11694 2.11829 2.08717 2.07772 2.11518 2.08428 2.08372 2.10026 2.09484 2.08809 2.13701 1.90532 2.24081 1.87767 1.92192 1.93988 1.90322 1.88550 1.93406 -1.04692 2.15978 -0.29255 2.85836 -0.01692 3.12934 3.10882 -0.02810 0.02504 3.13262 -3.10267 0.00492 -3.11813 0.01678 0.00596 3.14087 0.00200 -3.13861 3.13954 -0.00106 3.13838 -0.00459 0.00191 -3.14106 3.09635 -0.02331 -0.00646 -3.12611 -3.08824 -0.01265 0.01097 3.08656 -3.10717 0.01270 0.03334 -3.12998 -0.00068 -3.14100 -3.14107 0.00180 3.08710 -0.05984 0.00936 -3.13757 -0.00929 3.13767 3.13890 0.00267 -0.00107 3.13986 -3.14131 -0.00038 0.00152 -3.13974 -3.14136 0.00057 0.00169 3.13794 -3.13445 0.00180 -0.00066 3.14060 3.14159 -0.00034 -1.42194 2.78906 0.63897 1.72969 -0.34250 -2.49259 -0.00024 0.00031 0.00002 -0.00032 -0.00002 -0.00002 -0.00003 0.00000 -0.00003 -0.00007 -0.00002 -0.00007 -0.00004 0.00002 -0.00004 -0.00001 -0.00007 -0.00001 -0.00005 -0.00001 -0.00007 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 -0.00007 -0.00001 -0.00001 0.00000 -0.00010 -0.00002 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00003 -0.00004 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00003 0.00002 -0.00005 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00008 -0.00007 0.00015 -0.00004 -0.00001 -0.00001 0.00002 0.00002 0.00001 0.00002 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -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 0.00000 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 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00066 0.00089 -0.00014 0.00000 -0.00009 -0.00011 -0.00007 -0.00014 0.00002 0.00029 0.00001 0.00035 -0.00008 0.00030 0.00019 0.00002 0.00005 0.00003 0.00013 0.00000 -0.00023 0.00007 -0.00001 -0.00005 0.00000 0.00001 -0.00003 -0.00007 0.00001 0.00002 0.00000 0.00002 -0.00003 0.00002 0.00011 -0.00008 -0.00003 0.00006 0.00014 -0.00019 0.00000 0.00007 -0.00007 0.00012 0.00008 -0.00019 0.00040 -0.00016 -0.00023 -0.00001 0.00014 -0.00014 0.00004 0.00010 -0.00014 -0.00001 0.00031 -0.00030 0.00014 -0.00053 0.00039 -0.00006 -0.00019 0.00025 -0.00004 -0.00019 0.00023 -0.00002 -0.00024 0.00026 -0.00013 -0.00035 0.00047 0.00037 -0.00021 -0.00030 0.00006 0.00019 -0.00007 0.00066 0.00037 0.00011 0.00068 -0.00001 0.00001 0.00017 0.00019 0.00019 0.00009 0.00003 -0.00007 -0.00014 -0.00028 0.00006 -0.00007 -0.00016 0.00004 -0.00018 0.00002 -0.00001 0.00002 0.00001 0.00005 -0.00007 -0.00028 0.00003 -0.00018 -0.00023 0.00007 -0.00035 -0.00005 0.00007 0.00027 -0.00016 0.00005 -0.00004 -0.00011 0.00021 0.00014 0.00026 0.00026 -0.00006 -0.00006 -0.00005 -0.00003 0.00008 0.00010 -0.00002 -0.00001 -0.00005 -0.00004 0.00003 0.00002 0.00010 0.00009 0.00005 0.00003 0.00005 0.00003 0.00000 0.00001 -0.00001 0.00000 0.00018 0.00001 0.00046 0.00080 0.00063 0.00108 -0.00025 0.00058 0.00006 -0.00033 -0.00001 0.00003 -0.00003 0.00007 -0.00005 -0.00030 0.00003 -0.00030 -0.00002 0.00000 -0.00012 -0.00003 -0.00012 -0.00004 -0.00013 -0.00002 -0.00006 -0.00002 0.00000 -0.00002 -0.00002 -0.00003 -0.00017 -0.00003 -0.00002 0.00002 -0.00019 -0.00005 0.00007 -0.00002 -0.00005 0.00004 0.00001 -0.00001 0.00011 -0.00012 -0.00003 -0.00002 0.00005 -0.00008 -0.00006 0.00013 0.00008 0.00010 -0.00019 -0.00005 0.00002 0.00003 -0.00004 -0.00004 0.00008 -0.00002 -0.00015 0.00017 0.00009 0.00008 -0.00017 0.00006 0.00003 -0.00009 0.00004 0.00007 -0.00011 0.00003 0.00011 -0.00014 -0.00032 -0.00017 0.00048 -0.00035 0.00015 -0.00003 0.00020 -0.00007 0.00009 0.00101 0.00110 -0.00095 -0.00114 0.00031 -0.00013 -0.00005 -0.00050 -0.00004 -0.00046 0.00028 -0.00014 0.00058 0.00054 0.00018 0.00014 -0.00046 -0.00020 -0.00007 0.00019 0.00023 0.00008 -0.00026 -0.00040 -0.00074 -0.00023 -0.00028 0.00024 0.00011 0.00003 -0.00041 -0.00048 0.00094 0.00042 0.00065 0.00014 0.00001 -0.00025 0.00032 0.00007 -0.00004 0.00002 0.00003 0.00009 -0.00012 -0.00008 -0.00008 -0.00004 0.00015 0.00004 0.00029 0.00018 -0.00012 -0.00012 0.00014 0.00014 0.00001 -0.00003 -0.00005 -0.00009 0.00005 0.00004 0.00015 0.00015 0.00310 0.00298 0.00279 0.00290 0.00278 0.00259 -0.00091 0.00146 -0.00008 -0.00032 -0.00010 -0.00009 -0.00010 -0.00007 -0.00003 0.00000 0.00004 0.00005 -0.00010 0.00030 0.00007 -0.00002 -0.00007 -0.00001 0.00000 -0.00003 -0.00029 0.00004 -0.00001 -0.00006 -0.00001 -0.00002 -0.00020 -0.00010 -0.00001 0.00005 -0.00018 -0.00003 0.00003 0.00000 0.00006 -0.00004 -0.00002 0.00005 0.00024 -0.00031 -0.00003 0.00005 -0.00002 0.00003 0.00002 -0.00006 0.00048 -0.00006 -0.00041 -0.00006 0.00016 -0.00011 0.00000 0.00006 -0.00006 -0.00004 0.00017 -0.00013 0.00023 -0.00045 0.00023 0.00000 -0.00016 0.00016 0.00000 -0.00012 0.00012 0.00001 -0.00013 0.00013 -0.00045 -0.00051 0.00095 0.00002 -0.00006 -0.00034 0.00026 0.00012 0.00002 0.00167 0.00146 -0.00084 -0.00046 0.00030 -0.00012 0.00012 -0.00030 0.00015 -0.00037 0.00030 -0.00021 0.00044 0.00027 0.00024 0.00007 -0.00062 -0.00016 -0.00026 0.00020 0.00022 0.00011 -0.00025 -0.00036 -0.00082 -0.00050 -0.00025 0.00007 -0.00013 0.00010 -0.00075 -0.00053 0.00100 0.00069 0.00050 0.00018 -0.00003 -0.00036 0.00053 0.00020 0.00021 0.00027 -0.00003 0.00004 -0.00017 -0.00011 0.00000 0.00006 0.00013 0.00003 0.00023 0.00014 -0.00009 -0.00010 0.00024 0.00023 0.00006 0.00000 0.00000 -0.00006 0.00004 0.00005 0.00014 0.00015 0.00328 0.00300 0.00325 0.00370 0.00341 0.00366 2.67472 2.72406 2.38768 2.34143 2.81291 2.69983 2.65323 2.69528 2.65523 2.84087 2.65390 2.84182 2.65058 2.67580 2.68725 2.06870 2.68598 2.07003 2.68167 2.06896 2.66798 2.06713 2.06987 2.67634 2.07067 2.06948 2.84263 2.08863 2.07832 2.08135 2.08014 1.88909 2.28785 2.10614 1.89275 2.29422 2.09621 1.90453 2.09721 2.28080 1.90402 2.12488 2.25429 2.23095 2.21797 1.83404 2.12403 2.06653 2.09081 2.06721 2.11928 2.09667 2.06694 2.12010 2.09614 2.06289 2.10024 2.12006 2.08662 2.07939 2.11716 2.11829 2.08700 2.07788 2.11519 2.08416 2.08384 2.10026 2.09470 2.08822 2.13657 1.90481 2.24176 1.87769 1.92187 1.93954 1.90347 1.88562 1.93408 -1.04525 2.16124 -0.29339 2.85790 -0.01663 3.12922 3.10894 -0.02840 0.02518 3.13226 -3.10236 0.00471 -3.11769 0.01705 0.00620 3.14094 0.00138 -3.13877 3.13929 -0.00086 3.13859 -0.00448 0.00166 -3.14141 3.09553 -0.02381 -0.00671 -3.12604 -3.08836 -0.01255 0.01022 3.08603 -3.10617 0.01339 0.03384 -3.12979 -0.00071 -3.14136 -3.14054 0.00200 3.08731 -0.05956 0.00934 -3.13753 -0.00946 3.13756 3.13890 0.00273 -0.00095 3.13989 -3.14108 -0.00024 0.00143 -3.13984 -3.14112 0.00080 0.00175 3.13794 -3.13445 0.00174 -0.00062 3.14065 -3.14146 -0.00019 -1.41866 2.79205 0.64221 1.73338 -0.33909 -2.48893 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000319 0.000049 0.007309 0.001306 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.391720e-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 1 1 2 3 4 4 4 5 5 6 6 7 7 9 10 10 11 11 12 12 13 13 14 15 15 16 17 18 18 18 9 17 8 17 5 6 10 7 11 8 9 8 12 13 14 19 15 20 16 21 14 22 23 16 24 25 18 26 27 28 1.4159 1.4407 1.2635 1.2392 1.4886 1.4287 1.4041 1.4263 1.4051 1.5033 1.4044 1.5038 1.4027 1.4158 1.422 1.0947 1.4214 1.0954 1.4191 1.0949 1.412 1.0939 1.0953 1.4163 1.0958 1.0951 1.5044 1.1053 1.0998 1.1014 -DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 9 5 5 6 4 4 7 4 4 8 5 5 8 2 2 6 1 1 6 4 4 14 5 5 15 7 7 16 9 9 14 10 10 13 11 11 16 12 12 15 1 1 3 17 17 17 26 26 27 1 4 4 4 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 18 18 18 17 6 10 10 7 11 11 8 9 9 8 12 12 6 7 7 6 13 13 14 19 19 15 20 20 16 21 21 14 22 22 13 23 23 16 24 24 15 25 25 3 18 18 26 27 28 27 28 28 119.1935 108.2389 131.082 120.6731 108.443 131.4511 120.1054 109.1184 120.1474 130.6984 109.0939 121.7437 129.1624 127.8218 127.0789 105.0861 121.6704 118.4066 119.8182 118.446 121.4163 120.1366 118.4268 121.4693 120.1038 118.1971 120.325 121.4779 119.5415 119.1661 121.2916 121.3689 119.5858 119.0446 121.191 119.4203 119.3886 120.3359 120.0254 119.6387 122.4418 109.1669 128.3888 107.5825 110.1181 111.1468 109.0465 108.0314 110.8138 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 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 17 17 9 9 6 6 10 10 5 5 10 10 5 5 6 6 4 4 11 11 4 4 7 7 4 4 9 9 4 4 8 8 5 5 12 12 5 5 8 8 1 1 6 6 4 4 19 19 5 5 20 20 7 7 21 21 9 9 22 22 11 11 24 24 1 1 1 3 3 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 17 17 17 17 17 9 9 17 17 5 5 5 5 6 6 6 6 10 10 10 10 7 7 7 7 11 11 11 11 8 8 8 8 9 9 9 9 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 14 14 14 14 16 16 16 16 18 18 18 18 18 6 13 3 18 7 11 7 11 8 9 8 9 14 19 14 19 8 12 8 12 15 20 15 20 2 7 2 7 1 13 1 13 2 6 2 6 16 21 16 21 14 22 14 22 13 23 13 23 16 24 16 24 15 25 15 25 10 23 10 23 12 25 12 25 26 27 28 26 27 -59.9841 123.746 -16.7621 163.7718 -0.9696 179.2982 178.1224 -1.6098 1.4346 179.4862 -177.7697 0.2819 -178.6558 0.9615 0.3416 179.9588 0.1145 -179.8289 179.8825 -0.0609 179.8158 -0.2629 0.1095 -179.9692 177.4076 -1.3353 -0.3699 -179.1128 -176.9429 -0.7246 0.6285 176.8469 -178.0277 0.7277 1.9103 -179.3344 -0.0387 -179.966 -179.9698 0.1029 176.8775 -3.4284 0.5365 -179.7694 -0.5322 179.7755 179.8455 0.1531 -0.0616 179.9009 -179.984 -0.0215 0.087 -179.8936 -179.9866 0.0328 0.0968 179.7908 -179.5906 0.1033 -0.0378 179.9428 -180.0003 -0.0196 -81.4712 159.8011 36.6101 99.1037 -19.624 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 228.1586999999999 AuxInfo=1/0/N:18,15,16,14,11,12,10,13,17,5,4,7,9,6,8,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.1,17.1/rA:28OO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;s4;s4;s5;s2s6s7;s1s6;s4;s5;s7;s9;s10s13;s11;s12s15;s1s3;s17;s10;s11;s12;s13;s14;s15;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.136821 0.000000 2.274311 3.191230 0.000000 3.716292 3.562218 4.403151 0.000000 4.785922 3.558000 5.154074 1.480668 0.000000 2.429418 2.434753 3.204522 1.433704 2.359995 0.000000 4.531341 2.432138 4.679032 2.359917 1.429070 2.377715 0.000000 3.131732 1.204995 3.399165 2.394579 2.395213 1.497876 1.506654 0.000000 1.385780 3.168037 2.774734 2.422747 3.662466 1.383832 3.747410 2.631751 0.000000 4.196505 4.821526 5.075511 1.380238 2.598350 2.453736 3.712492 3.707397 2.814826 0.000000 6.145171 4.811894 6.446694 2.605363 1.381885 3.716912 2.441738 3.706830 4.965044 3.283964 0.000000 5.741274 3.114034 5.672913 3.673434 2.446239 3.734673 1.379183 2.610865 5.083776 4.975819 2.846069 0.000000 2.380571 4.561334 3.756554 2.798279 4.260001 2.436728 4.743947 3.887773 1.417123 2.443860 5.372843 6.121666 0.000000 3.650610 5.211026 4.787656 2.403612 3.837432 2.803081 4.712727 4.281206 2.417072 1.415987 4.677986 6.060805 1.385852 0.000000 7.090475 5.177524 7.202620 3.834672 2.397362 4.701285 2.775354 4.264224 6.043902 4.672523 1.413108 2.437777 6.632910 6.046707 0.000000 6.926200 4.501039 6.880105 4.243629 2.785209 4.711468 2.395331 3.850552 6.095110 5.356367 2.442886 1.413188 6.945733 6.622407 1.390776 0.000000 1.418117 2.974522 1.197182 4.465365 5.306566 3.102265 4.784795 3.330372 2.437949 5.132453 6.670743 5.825147 3.514894 4.724196 7.455266 7.103582 0.000000 2.332907 3.531354 2.450854 5.695436 6.441151 4.274242 5.733316 4.236501 3.628685 6.411219 7.817255 6.622385 4.674282 5.959597 8.492851 7.984016 1.480761 0.000000 5.282706 5.716653 6.080619 2.156506 2.915114 3.447126 4.245828 4.549433 3.901574 1.086835 3.124873 5.359674 3.421380 2.174162 4.531606 5.461420 6.201855 7.493111 0.000000 6.636211 5.714652 7.040335 2.928794 2.159613 4.259234 3.438528 4.553818 5.349012 3.132618 1.087246 3.933245 5.478309 4.540807 2.175008 3.424230 7.278404 8.494799 2.621096 0.000000 5.952607 2.973710 5.735200 4.512817 3.441324 4.278144 2.154884 2.909426 5.532644 5.866607 3.936727 1.090659 6.714400 6.836038 3.427073 2.182991 5.847362 6.446421 6.347721 5.023891 0.000000 2.576640 5.296936 4.021100 3.886875 5.345509 3.410453 5.767046 4.785799 2.165708 3.439829 6.458262 7.137745 1.088718 2.167353 7.721406 8.011365 3.674841 4.667186 4.331805 6.530241 7.668170 0.000000 4.525815 6.299081 5.667614 3.387422 4.747104 3.895003 5.736193 5.370857 3.410363 2.165204 5.409492 7.060475 2.148094 1.091924 6.813812 7.518498 5.615360 6.819637 2.486508 5.081184 7.877090 2.501861 0.000000 8.137254 6.262882 8.239895 4.748698 3.382338 5.728149 3.865951 5.353312 7.044503 5.410567 2.162359 3.424387 7.531554 6.818755 1.090620 2.153088 8.524249 9.580282 5.080047 2.489213 4.326132 8.618222 7.486874 0.000000 7.878449 5.246225 7.730306 5.331289 3.874697 5.740873 3.380601 4.759212 7.120461 6.440804 3.428265 2.164049 8.016541 7.711925 2.154281 1.089520 7.968155 8.762718 6.508516 4.320545 2.502178 9.075714 8.604338 2.480706 0.000000 2.893974 3.019432 2.969823 5.791903 6.309715 4.364157 5.400939 3.960675 4.036210 6.692693 7.657326 6.112591 5.257011 6.446005 8.172630 7.512703 2.124389 1.108217 7.751705 8.438036 5.789935 5.419118 7.388243 9.262077 8.202759 0.000000 3.233246 4.369929 2.742547 6.578019 7.314865 5.178727 6.584694 5.118297 4.501632 7.260387 8.677998 7.415570 5.451478 6.753859 9.326641 8.781133 2.144311 1.100486 8.335778 9.356560 7.177528 5.336303 7.564027 10.409296 9.523038 1.783082 0.000000 2.392839 4.145549 3.286409 5.984130 6.851538 4.601583 6.252589 4.752146 3.767800 6.563213 8.230434 7.211653 4.627170 5.963226 8.985152 8.549625 2.161073 1.102601 7.646683 8.844908 7.091933 4.457576 6.740534 10.066376 9.362954 1.772194 1.790232 0.000000 0.7720421 0.3283509 0.2422074 -9.98287 -9.93211 -9.92819 -9.92614 -9.92210 -9.92060 -9.92000 -9.91991 -9.91930 -9.91928 -9.91764 -9.91684 -9.90421 -1.03791 -0.99182 -0.96469 -0.82737 -0.79282 -0.74420 -0.72043 -0.70164 -0.68113 -0.67110 -0.62087 -0.58937 -0.57779 -0.55097 -0.52727 -0.49748 -0.46982 -0.46209 -0.45149 -0.44456 -0.42543 -0.41822 -0.41523 -0.40498 -0.40064 -0.39740 -0.39515 -0.37907 -0.36293 -0.35915 -0.35031 -0.34494 -0.33862 -0.33654 -0.33005 -0.32049 -0.31226 -0.28340 -0.26976 -0.24795 -0.24379 -0.22952 -0.21498 -0.21426 -0.11741 -0.07327 -0.04545 -0.03700 -0.01117 0.00959 0.07331 0.08921 0.09410 0.10668 0.11455 0.11884 0.12198 0.12396 0.12904 0.13422 0.14391 0.15691 0.16051 0.17183 0.18366 0.18872 0.19319 0.19750 0.20688 0.21197 0.23197 0.23665 0.24644 0.24965 0.25740 0.26277 0.26846 0.27409 0.27919 0.28338 0.29909 0.30190 0.30231 0.30617 0.32388 0.33498 0.33831 0.34717 0.35236 0.35750 0.35938 0.36540 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AuxInfo=1/0/N:18,15,16,14,11,12,10,13,17,5,4,7,9,6,8,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.1,17.1/rA:28OO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;s4;s4;s5;s2s6s7;s1s6;s4;s5;s7;s9;s10s13;s11;s12s15;s1s3;s17;s10;s11;s12;s13;s14;s15;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.106564 0.000000 2.350924 3.117305 0.000000 3.763209 3.612680 4.356273 0.000000 4.819173 3.607429 5.064414 1.488580 0.000000 2.462704 2.487195 3.176799 1.428731 2.363983 0.000000 4.540616 2.479757 4.572957 2.365086 1.426316 2.387086 0.000000 3.128736 1.263548 3.322119 2.389181 2.387270 1.503323 1.503800 0.000000 1.415881 3.194596 2.822101 2.455382 3.696882 1.404363 3.772549 2.643022 0.000000 4.264855 4.887806 5.072811 1.404082 2.633300 2.461596 3.742620 3.722874 2.850332 0.000000 6.206430 4.877350 6.368935 2.638064 1.405100 3.744559 2.453402 3.719144 5.026641 3.341542 0.000000 5.754121 3.152631 5.558057 3.705442 2.471250 3.765654 1.402682 2.625478 5.126240 5.034415 2.869172 0.000000 2.432399 4.587593 3.830957 2.825976 4.292910 2.440114 4.764652 3.891476 1.415817 2.471058 5.436676 6.164530 0.000000 3.724878 5.264257 4.838046 2.428084 3.871512 2.810364 4.740272 4.294561 2.443276 1.421994 4.738906 6.115104 1.411990 0.000000 7.143221 5.241496 7.107933 3.873512 2.428202 4.736643 2.797214 4.284033 6.107466 4.737472 1.421398 2.459650 6.699041 6.113717 0.000000 6.959366 4.548687 6.769001 4.289148 2.823870 4.750975 2.421231 3.870151 6.153884 5.431224 2.472130 1.419078 7.008587 6.694666 1.416295 0.000000 1.440736 2.923662 1.239205 4.467112 5.287142 3.108522 4.750215 3.304102 2.463821 5.161210 6.671524 5.788141 3.559368 4.773821 7.446364 7.077531 0.000000 2.400422 3.511053 2.472663 5.772018 6.490281 4.355925 5.758691 4.276096 3.716409 6.515440 7.883594 6.627870 4.778870 6.078836 8.540293 8.001517 1.504362 0.000000 5.359240 5.793692 6.074543 2.184550 2.958926 3.462386 4.284401 4.572374 3.944955 1.094717 3.189933 5.428565 3.458088 2.187139 4.605496 5.548341 6.234758 7.602122 0.000000 6.717663 5.789840 6.984031 2.967919 2.186611 4.292382 3.456889 4.573230 5.421533 3.194701 1.095417 3.964488 5.555699 4.610578 2.186828 3.460575 7.297336 8.583213 2.690995 0.000000 5.930765 2.980609 5.599274 4.533921 3.461052 4.295603 2.171875 2.913552 5.551958 5.914204 3.963921 1.094861 6.735149 6.874874 3.460037 2.198882 5.782141 6.409418 6.409096 5.059283 0.000000 2.639289 5.325255 4.150698 3.919798 5.383878 3.425243 5.794658 4.799722 2.170380 3.466686 6.527022 7.185992 1.093855 2.189670 7.792688 8.079053 3.750425 4.793241 4.366891 6.612269 7.693189 0.000000 4.596739 6.353319 5.728704 3.421785 4.795082 3.905639 5.773408 5.388473 3.431112 2.181706 5.488433 7.126631 2.166839 1.095334 6.899338 7.607473 5.666527 6.937709 2.512415 5.172221 7.926375 2.512010 0.000000 8.200924 6.330656 8.149400 4.797437 3.421380 5.770846 3.892922 5.378544 7.118231 5.487151 2.179726 3.447207 7.611233 6.899162 1.095761 2.174795 8.521962 9.632913 5.167276 2.509085 4.361664 8.703087 7.589417 0.000000 7.915183 5.301436 7.621740 5.382869 3.918864 5.789567 3.418715 4.792055 7.186152 6.520579 3.457873 2.183658 8.085356 7.789758 2.176984 1.095131 7.946572 8.777730 6.599402 4.355198 2.538807 9.149406 8.698753 2.495595 0.000000 2.806935 2.973830 3.029538 5.784597 6.302421 4.362582 5.395163 3.959825 4.003319 6.694792 7.670289 6.109237 5.224599 6.439766 8.187594 7.516349 2.118820 1.105310 7.762295 8.460738 5.765993 5.394176 7.375545 9.281677 8.218239 0.000000 3.332493 4.178445 2.674767 6.554117 7.212066 5.167001 6.429000 5.003296 4.574970 7.307615 8.579285 7.204521 5.592626 6.876720 9.176124 8.577564 2.147284 1.099805 8.379503 9.298488 6.907959 5.561815 7.712024 10.259588 9.300091 1.795740 0.000000 2.510416 4.284553 3.274730 6.195008 7.063344 4.807294 6.450440 4.946860 3.925924 6.775227 8.468319 7.403839 4.773044 6.150415 9.218349 8.759495 2.161388 1.101378 7.869511 9.097086 7.241734 4.576516 6.907689 10.308252 9.574932 1.785606 1.812024 0.000000 0.7452540 0.3279439 0.2400019 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= 195 195 195 195 195 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 8256 NPrTT= 43186 LenC2= 7482 LenP2D= 25070. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 1.82D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 195 195 195 195 195 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -801.944052136453 -802.037618848068 -0.093566711616 -802.113356832095 -0.075737984026 -801.714650913035 0.398705919060 -802.215990335037 -0.501339422002 -802.246669572586 -0.030679237549 -802.248964377371 -0.002294804786 -802.249059609126 -0.000095231754 -802.249078376456 -0.000018767330 -802.249084148023 -0.000005771568 -802.249033316728 0.000050831295 -802.249033471659 -0.000000154931 -802.249033459481 0.000000012178 -802.249033577523 -0.000000118042 -802.249033584837 -0.000000007314 -802.249033585034 -0.000000000197 -802.249033585060 -0.000000000026 -802.249033585092 -0.000000000032 -802.249033585 18 7.993492093225e+02 -4.307100998244e+03 1.487857455215e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216256. IVT= 141006 IEndB= 141006 NGot= 939524096 MDV= 737368041 LenX= 737368041 LenY= 737327600 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.25912848e-01 -9.03591624e-01 5.13141519e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 8 8 8 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 0.006496081 0.000430474 0.017723457 0.043919397 0.074851631 0.008493992 -0.020012522 0.006620011 -0.066195703 -0.001768003 0.018399030 0.000056626 0.016436143 0.006945454 0.001469539 -0.013297543 -0.008154863 -0.003250549 0.008497947 -0.014465094 -0.000206728 -0.041134239 -0.067105427 -0.007431839 0.008580064 -0.012023592 0.002105225 0.000015916 -0.011628898 -0.000621637 -0.009129224 -0.005420052 -0.000824890 -0.006407661 0.012481810 0.000221364 0.006467266 0.008048539 0.000490186 -0.007812255 -0.015415894 -0.001130240 -0.008938178 -0.013088029 -0.001194383 -0.002180687 0.016259724 0.000501622 0.018124091 -0.004506735 0.051325924 0.013843183 0.018597726 0.005710589 -0.003885445 -0.003673314 -0.000202225 -0.001635896 -0.005239131 -0.000360806 0.001214054 0.002829543 0.000242972 0.003168477 -0.000449845 0.000296632 0.001224587 -0.002385884 0.000015111 -0.003626848 -0.000276617 -0.000302340 -0.003567405 0.001998694 -0.000201795 -0.001277405 -0.001931866 -0.002161026 -0.000769910 0.001052554 -0.002439369 -0.002543985 -0.002749949 -0.002129708 0.074851631 0.017436075 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -802.262521248297 -802.262544565802 -0.000023317505 -802.262538429416 0.000006136386 -802.262545263497 -0.000006834081 -802.262545491489 -0.000000227992 -802.262545498404 -0.000000006915 -802.262545499845 -0.000000001441 -802.262545499996 -0.000000000151 -802.262545499977 0.000000000020 -802.262545499972 0.000000000005 -802.262545500 10 7.984166387497e+02 -4.285223774997e+03 1.477533914411e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216256. IVT= 141006 IEndB= 141006 NGot= 939524096 MDV= 737368041 LenX= 737368041 LenY= 737327600 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= 20100 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.813857 -18.768215 -18.766791 -10.038681 -9.998500 -9.987750 -9.938642 -9.934634 -9.932747 -9.928166 -9.927481 -9.926823 -9.926474 -9.926062 -9.925493 -9.923498 -9.923100 -9.905760 -1.015633 -0.956946 -0.947053 -0.825751 -0.788747 -0.743227 -0.714941 -0.698154 -0.678390 -0.670548 -0.619348 -0.589301 -0.572577 -0.549642 -0.527114 -0.500592 -0.467611 -0.460735 -0.448247 -0.437681 -0.419768 -0.414812 -0.413976 -0.401477 -0.398085 -0.395568 -0.390680 -0.375114 -0.363892 -0.356059 -0.350678 -0.339770 -0.337509 -0.332813 -0.326818 -0.320029 -0.314214 -0.281802 -0.268702 -0.246308 -0.239098 -0.231317 -0.216206 -0.213757 -0.125216 -0.077719 -0.052387 -0.043351 -0.017443 0.000862 0.060513 0.085624 0.089848 0.098380 0.110886 0.113192 0.116143 0.120471 0.121559 0.130497 0.139198 0.150652 0.161655 0.163510 0.178982 0.183389 0.188377 0.189476 0.198759 0.205806 0.228119 0.236921 0.239423 0.248906 0.252566 0.259237 0.266814 0.269504 0.273628 0.278662 0.285702 0.294341 0.303051 0.305307 0.316787 0.328182 0.335279 0.343402 0.347460 0.352897 0.355583 0.362384 0.367168 0.371419 0.373871 0.379726 0.381838 0.394521 0.400924 0.401782 0.411156 0.420741 0.427090 0.437377 0.445734 0.451011 0.471994 0.475281 0.506199 0.510215 0.514381 0.519501 0.535358 0.543415 0.574672 0.578547 0.581156 0.593750 0.610760 0.624839 0.629646 0.652009 0.664464 0.671215 0.692439 0.715457 0.732661 0.770804 0.788716 0.796751 0.821273 0.839309 0.845462 0.866234 0.897251 0.900182 0.923599 0.934997 0.938163 0.956400 0.971611 0.978068 0.996322 1.010421 1.020967 1.055956 1.087074 1.103792 1.115839 1.127715 1.147833 1.167026 1.171324 1.180480 1.213323 1.229942 1.251855 1.297167 1.319873 1.421518 1.451258 1.666044 1.698837 1.781610 22.234235 22.373677 22.432598 22.504758 22.553719 22.574566 22.596292 22.605925 22.617587 22.652410 22.697107 22.701770 22.714406 22.774789 22.796765 41.525196 41.533928 41.566330 29.115000 29.116495 29.116662 15.958380 15.954491 15.955427 15.952325 15.952135 15.955992 15.956074 15.950347 15.954483 15.954642 15.954410 15.954126 15.956072 15.951339 15.954729 2.499809 2.652466 2.808337 1.538138 1.532175 1.550752 1.686619 1.634781 1.631061 1.670159 1.645745 1.599718 1.722110 1.512935 1.444836 1.722928 1.240768 1.379791 1.497252 1.590257 1.345137 1.585581 1.765855 1.307504 1.487445 1.335235 1.277813 1.793591 1.360510 1.786153 1.484833 1.473651 1.472841 1.391511 1.530409 1.624755 1.558931 1.906555 1.511320 1.384638 1.998974 1.929052 1.334125 2.338136 1.748605 1.465270 1.900848 1.820900 1.615695 1.733624 2.249042 1.219929 1.419321 1.835600 1.401965 1.666170 1.288429 1.551195 1.339310 1.213452 1.076565 1.393642 1.346997 1.603573 1.525897 1.571658 1.640276 1.396196 1.592508 1.391839 1.248535 1.454565 1.426925 1.350713 1.652492 1.523151 1.458196 1.418345 1.312293 1.381104 2.080426 1.818325 1.454241 1.329292 1.757575 1.640000 1.668566 2.354151 1.745906 1.569975 1.966176 1.597660 1.687178 1.839370 1.855514 2.097852 1.813812 2.034147 1.539818 2.324663 1.894499 1.957675 1.854364 1.616181 1.947954 1.673582 2.349461 1.852859 2.445578 2.217686 1.981689 1.991133 2.319190 1.697459 1.878583 2.416814 2.325817 2.950890 2.496474 2.545998 3.409536 2.530552 2.625073 2.391505 2.754597 2.398917 2.513973 2.708605 2.528681 2.466482 2.554740 2.520211 2.646987 2.474070 2.883758 2.897597 2.821456 2.819072 2.761681 2.910466 2.924029 2.879256 2.864579 2.897864 2.756991 2.851498 2.662657 2.710180 2.644542 2.739304 2.654181 2.817771 2.879457 2.839335 2.939159 2.775938 3.117826 2.909463 2.915609 2.905308 2.879697 5.180807 5.195460 5.387788 57.413173 57.405351 57.406871 57.409385 57.408749 57.404536 57.405544 57.398531 57.397475 57.401025 57.394973 57.399641 57.395872 57.387857 57.382940 105.842289 105.846930 105.840220 7.984166387497D+02 PT2439.900S 2018-02-15T18:02:20.000+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 O O O 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 -0.294930 -0.136594 -0.162684 0.311031 0.272363 -0.043205 0.240425 -0.197530 0.317287 -0.453551 -0.396459 -0.437634 -0.403273 -0.184425 -0.224962 -0.233424 0.264566 -0.773525 0.254969 0.251555 0.280325 0.260735 0.235696 0.235013 0.238990 0.278204 0.241063 0.259976 0.00000 -9.98775 -9.93864 -9.93463 -9.93275 -9.92817 -9.92748 -9.92682 -9.92647 -9.92606 -9.92549 -9.92350 -9.92310 -9.90576 -1.01563 -0.95695 -0.94705 -0.82575 -0.78875 -0.74323 -0.71494 -0.69815 -0.67839 -0.67055 -0.61935 -0.58930 -0.57258 -0.54964 -0.52711 -0.50059 -0.46761 -0.46073 -0.44825 -0.43768 -0.41977 -0.41481 -0.41398 -0.40148 -0.39809 -0.39557 -0.39068 -0.37511 -0.36389 -0.35606 -0.35068 -0.33977 -0.33751 -0.33281 -0.32682 -0.32003 -0.31421 -0.28180 -0.26870 -0.24631 -0.23910 -0.23132 -0.21621 -0.21376 -0.12522 -0.07772 -0.05239 -0.04335 -0.01744 0.00086 0.06051 0.08562 0.08985 0.09838 0.11089 0.11319 0.11614 0.12047 0.12156 0.13050 0.13920 0.15065 0.16165 0.16351 0.17898 0.18339 0.18838 0.18948 0.19876 0.20581 0.22812 0.23692 0.23942 0.24891 0.25257 0.25924 0.26681 0.26950 0.27363 0.27866 0.28570 0.29434 0.30305 0.30531 0.31679 0.32818 0.33528 0.34340 0.34746 0.35290 0.35558 0.36238 0.36717 0.37142 0.37387 0.37973 0.38184 0.39452 0.40092 0.40178 0.41116 0.42074 0.42709 0.43738 0.44573 0.45101 0.47199 0.47528 0.50620 0.51021 0.51438 0.51950 0.53536 0.54342 0.57467 0.57855 0.58116 0.59375 0.61076 0.62484 0.62965 0.65201 0.66446 0.67121 0.69244 0.71546 0.73266 0.77080 0.78872 0.79675 0.82127 0.83931 0.84546 0.86623 0.89725 0.90018 0.92360 0.93500 0.93816 0.95640 0.97161 0.97807 0.99632 1.01042 1.02097 1.05596 1.08707 1.10379 1.11584 1.12771 1.14783 1.16703 1.17132 1.18048 1.21332 1.22994 1.25186 1.29717 1.31987 1.42152 1.45126 1.66604 1.69884 1.78161 22.23424 22.37368 22.43260 22.50476 22.55372 22.57457 22.59629 22.60592 22.61759 22.65241 22.69711 22.70177 22.71441 22.77479 22.79677 41.52520 41.53393 41.56633 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 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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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 1.13236 0.85931 0.94716 0.90219 1.14381 1.10268 1.18427 0.35814 0.27585 0.38618 1.13254 0.85912 0.97734 0.87061 1.27120 1.13269 0.95790 0.35984 0.26447 0.34829 1.13255 0.85912 0.97965 0.85657 1.09427 1.21860 1.06156 0.35110 0.40722 0.23363 1.17436 0.81371 0.75523 0.46436 0.90255 0.93523 0.76489 -0.17387 -0.14504 0.21277 1.17434 0.81372 0.75413 0.45145 0.92348 0.91510 0.76839 -0.10945 -0.17721 0.21087 1.17426 0.81371 0.74583 0.47334 0.91667 0.90601 0.81214 -0.08715 0.01906 0.23814 1.17432 0.81373 0.74971 0.47991 0.90572 0.92353 0.78969 -0.06864 -0.23661 0.22695 1.17460 0.81361 0.78991 0.33948 0.91155 0.87770 0.68718 0.25155 0.18745 0.16819 1.17443 0.81383 0.77182 0.34321 0.84225 0.88602 0.80423 -0.04801 -0.06858 0.17101 1.17434 0.81404 0.74852 0.56963 0.92659 0.92737 0.76995 0.17473 0.09374 0.23807 1.17436 0.81403 0.75027 0.55807 0.91388 0.94204 0.76259 0.02806 0.20764 0.23773 1.17439 0.81398 0.75498 0.57823 0.91685 0.95912 0.73241 0.08846 0.19034 0.21495 1.17436 0.81407 0.75313 0.55585 0.94624 0.90120 0.77458 0.16630 0.06520 0.24274 1.17444 0.81411 0.75956 0.52042 0.90894 0.94501 0.73880 -0.05175 0.14241 0.23563 1.17445 0.81411 0.75939 0.52517 0.93823 0.91311 0.73946 0.14146 -0.02454 0.23766 1.17442 0.81415 0.75589 0.52833 0.92451 0.92180 0.75535 0.07023 0.04432 0.24170 1.17476 0.81394 0.81718 0.23794 0.78870 0.79085 0.81783 0.10762 0.11119 0.06975 1.17416 0.81434 0.72838 0.71249 0.91032 0.90024 0.94015 0.18547 0.17553 0.20847 0.51507 0.23363 0.51538 0.23753 0.51230 0.20665 0.51042 0.23155 0.51465 0.25110 0.51512 0.25270 0.51484 0.24818 0.49819 0.22323 0.50521 0.25146 0.50434 0.24838 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 O O O 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 -0.291938 -0.173992 -0.194281 0.295817 0.275179 -0.012005 0.241694 -0.201218 0.309783 -0.436981 -0.388673 -0.423699 -0.393664 -0.187559 -0.218509 -0.230704 0.270239 -0.749547 0.251298 0.247083 0.281050 0.258026 0.234241 0.232185 0.236983 0.278579 0.243331 0.247280 0.00000 -7.19171544e-01 -1.03259894e+00 4.52840515e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.8280 -2.6246 1.1510 3.3992 -80.4246 -90.0882 -112.3968 -0.2453 5.0415 1.8667 13.8786 4.2150 -18.0936 -0.2453 5.0415 1.8667 -29.7488 -29.6824 25.6908 -4.1400 21.1428 7.0148 -10.5894 1.5276 4.8217 2.0722 -3405.4086 -1565.9695 -260.0128 23.9826 50.5677 -63.2592 30.0481 12.9718 40.8230 -791.1532 -781.8425 -362.2104 20.8728 9.6310 -11.3082 0 -802.2625455 3.885E-9 1.099E-4 10.3183818,3.1337862,-13.452168,-0.1823786,3.7482511,1.3878682 C01 [X(C15H10O3)] -0.7191715 -1.0325989 0.4528405 @ -0.000177005 -0.000414991 0.000193603 0.000008067 0.000014202 0.000016416 0.000085081 -0.000086700 0.000310130 0.000001245 -0.000009365 -0.000020097 -0.000012577 -0.000015697 0.000064969 -0.000054602 -0.000009280 -0.000056349 0.000040771 0.000043353 -0.000026473 -0.000038422 -0.000096158 -0.000005148 0.000200661 0.000276862 0.000042365 0.000010000 0.000005242 0.000014716 -0.000027851 0.000029616 0.000000833 -0.000031131 -0.000016427 -0.000026866 -0.000094010 -0.000074339 -0.000007864 0.000028016 0.000055875 0.000017954 0.000049100 -0.000023015 0.000011907 0.000043353 -0.000006206 0.000005362 -0.000041212 0.000406770 -0.000561662 0.000005991 -0.000050741 0.000043329 0.000017026 0.000005397 -0.000006056 0.000007212 0.000013015 -0.000006366 0.000004359 -0.000015023 0.000006768 0.000000071 0.000006029 0.000005386 0.000000179 0.000005552 0.000003341 0.000008730 0.000002393 0.000001091 0.000004751 -0.000014626 0.000001903 -0.000020384 -0.000018775 -0.000010626 -0.000012456 -0.000006335 -0.000005310 -0.000004963 -0.000006629 -0.000007257 228.1586999999999 AuxInfo=1/0/N:18,15,16,14,11,12,10,13,17,5,4,7,9,6,8,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.1,17.1/rA:28OO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;s4;s4;s5;s2s6s7;s1s6;s4;s5;s7;s9;s10s13;s11;s12s15;s1s3;s17;s10;s11;s12;s13;s14;s15;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000252781 EM64L-G09RevD.01 15-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C15H10O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 228.1586999999999 0 1 AuxInfo=1/0/N:18,15,16,14,11,12,10,13,17,5,4,7,9,6,8,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.1,17.1/rA:28OO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;s4;s4;s5;s2s6s7;s1s6;s4;s5;s7;s9;s10s13;s11;s12s15;s1s3;s17;s10;s11;s12;s13;s14;s15;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7270.inp" -scrdir="/scratch/" chk=000252781-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 000252781 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 16 16 16 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 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 (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| 0.000567 0.000115 0.022802 0.005576 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.411268e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1207.0106937879 200 472 200 62 62 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 28 28 28 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 0 228.1586999999999 AuxInfo=1/0/N:18,15,16,14,11,12,10,13,17,5,4,7,9,6,8,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.1,17.1/rA:28OO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;s4;s4;s5;s2s6s7;s1s6;s4;s5;s7;s9;s10s13;s11;s12s15;s1s3;s17;s10;s11;s12;s13;s14;s15;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.106565 0.000000 2.350923 3.117306 0.000000 3.763209 3.612681 4.356274 0.000000 4.819173 3.607428 5.064414 1.488579 0.000000 2.462704 2.487195 3.176800 1.428731 2.363983 0.000000 4.540616 2.479757 4.572958 2.365086 1.426316 2.387086 0.000000 3.128736 1.263548 3.322119 2.389182 2.387270 1.503323 1.503801 0.000000 1.415881 3.194596 2.822102 2.455382 3.696882 1.404363 3.772548 2.643021 0.000000 4.264855 4.887806 5.072811 1.404081 2.633300 2.461596 3.742620 3.722874 2.850332 0.000000 6.206429 4.877350 6.368935 2.638063 1.405101 3.744559 2.453402 3.719144 5.026641 3.341541 0.000000 5.754121 3.152630 5.558057 3.705443 2.471250 3.765654 1.402682 2.625478 5.126239 5.034415 2.869173 0.000000 2.432398 4.587593 3.830957 2.825976 4.292909 2.440114 4.764652 3.891475 1.415817 2.471058 5.436676 6.164530 0.000000 3.724878 5.264257 4.838047 2.428083 3.871512 2.810364 4.740272 4.294561 2.443276 1.421994 4.738905 6.115104 1.411990 0.000000 7.143221 5.241496 7.107934 3.873512 2.428203 4.736643 2.797214 4.284034 6.107466 4.737472 1.421399 2.459651 6.699041 6.113717 0.000000 6.959365 4.548686 6.769001 4.289148 2.823870 4.750974 2.421230 3.870151 6.153883 5.431223 2.472130 1.419078 7.008586 6.694665 1.416295 0.000000 1.440736 2.923663 1.239204 4.467113 5.287142 3.108522 4.750216 3.304102 2.463821 5.161210 6.671524 5.788141 3.559368 4.773821 7.446364 7.077531 0.000000 2.400423 3.511053 2.472663 5.772018 6.490280 4.355925 5.758691 4.276096 3.716409 6.515440 7.883593 6.627869 4.778870 6.078836 8.540293 8.001516 1.504362 0.000000 5.359239 5.793692 6.074544 2.184549 2.958926 3.462386 4.284401 4.572375 3.944955 1.094717 3.189932 5.428565 3.458088 2.187139 4.605496 5.548341 6.234758 7.602122 0.000000 6.717663 5.789840 6.984032 2.967918 2.186611 4.292381 3.456888 4.573231 5.421532 3.194700 1.095416 3.964489 5.555698 4.610577 2.186828 3.460575 7.297336 8.583213 2.690995 0.000000 5.930765 2.980609 5.599275 4.533921 3.461052 4.295603 2.171875 2.913552 5.551958 5.914204 3.963921 1.094860 6.735149 6.874874 3.460037 2.198882 5.782141 6.409418 6.409096 5.059283 0.000000 2.639289 5.325256 4.150699 3.919799 5.383878 3.425243 5.794658 4.799722 2.170381 3.466687 6.527022 7.185992 1.093855 2.189670 7.792688 8.079053 3.750425 4.793241 4.366891 6.612269 7.693189 0.000000 4.596739 6.353319 5.728704 3.421785 4.795081 3.905639 5.773408 5.388473 3.431112 2.181706 5.488432 7.126631 2.166839 1.095334 6.899337 7.607472 5.666527 6.937709 2.512414 5.172220 7.926375 2.512011 0.000000 8.200924 6.330656 8.149401 4.797437 3.421381 5.770847 3.892922 5.378545 7.118231 5.487151 2.179727 3.447208 7.611233 6.899162 1.095761 2.174796 8.521962 9.632913 5.167276 2.509086 4.361664 8.703088 7.589417 0.000000 7.915182 5.301435 7.621741 5.382869 3.918864 5.789567 3.418715 4.792055 7.186151 6.520578 3.457873 2.183658 8.085355 7.789757 2.176984 1.095131 7.946572 8.777729 6.599402 4.355199 2.538807 9.149406 8.698753 2.495595 0.000000 2.806935 2.973830 3.029537 5.784597 6.302420 4.362582 5.395163 3.959824 4.003319 6.694792 7.670288 6.109236 5.224599 6.439766 8.187594 7.516348 2.118820 1.105310 7.762294 8.460738 5.765993 5.394176 7.375545 9.281677 8.218238 0.000000 3.332494 4.178445 2.674766 6.554118 7.212066 5.167002 6.429001 5.003296 4.574970 7.307615 8.579285 7.204520 5.592626 6.876720 9.176125 8.577563 2.147285 1.099805 8.379503 9.298488 6.907960 5.561816 7.712024 10.259588 9.300090 1.795741 0.000000 2.510417 4.284554 3.274729 6.195008 7.063343 4.807294 6.450441 4.946859 3.925924 6.775227 8.468319 7.403839 4.773044 6.150414 9.218349 8.759494 2.161388 1.101379 7.869511 9.097086 7.241735 4.576516 6.907689 10.308252 9.574932 1.785606 1.812025 0.000000 C15H10O3 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 0 228.1586999999999 AuxInfo=1/0/N:18,15,16,14,11,12,10,13,17,5,4,7,9,6,8,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.1,17.1/rA:28OO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;s4;s4;s5;s2s6s7;s1s6;s4;s5;s7;s9;s10s13;s11;s12s15;s1s3;s17;s10;s11;s12;s13;s14;s15;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7452540 0.3279439 0.2400019 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= 8256 NPrTT= 43186 LenC2= 7482 LenP2D= 25070. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 1.82D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 195 195 195 195 195 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -801.960810818977 -802.041081284676 -0.080270465698 -802.098585079666 -0.057503794991 -801.759485329864 0.339099749802 -802.240796963133 -0.481311633270 -802.259183931944 -0.018386968811 -802.262359413485 -0.003175481540 -802.262525632569 -0.000166219084 -802.262550751599 -0.000025119031 -802.262561764227 -0.000011012628 -802.262554752776 0.000007011451 -802.262554628381 0.000000124395 -802.262555007348 -0.000000378968 -802.262555091927 -0.000000084579 -802.262555118855 -0.000000026928 -802.262555119502 -0.000000000646 -802.262555119652 -0.000000000151 -802.262555119665 -0.000000000013 -802.262555119667 -0.000000000002 -802.262555120 19 7.984166805089e+02 -4.285223943334e+03 1.477534013918e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=206216584. IVT= 141334 IEndB= 141334 NGot= 939524096 MDV= 737367713 LenX= 737367713 LenY= 737327272 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= 20100 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 939523612 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=206083709. 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 9.83D-15 1.15D-09 XBig12= 6.80D+02 1.20D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 9.83D-15 1.15D-09 XBig12= 1.51D+02 1.84D+00. 84 vectors produced by pass 2 Test12= 9.83D-15 1.15D-09 XBig12= 8.24D-01 1.01D-01. 84 vectors produced by pass 3 Test12= 9.83D-15 1.15D-09 XBig12= 3.72D-04 1.68D-03. 70 vectors produced by pass 4 Test12= 9.83D-15 1.15D-09 XBig12= 8.88D-08 2.46D-05. 15 vectors produced by pass 5 Test12= 9.83D-15 1.15D-09 XBig12= 1.47D-11 2.71D-07. 3 vectors produced by pass 6 Test12= 9.83D-15 1.15D-09 XBig12= 3.39D-15 6.03D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 424 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 177.09 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 247.357 13.463 202.861 -10.685 4.969 81.059 484.986 18.623 459.788 -40.286 17.657 149.650 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1798.200S 2018-02-15T18:09:57.000+01:00 -18.81385 -18.76821 -18.76679 -10.03868 -9.99850 -9.98775 -9.93864 -9.93463 -9.93275 -9.92816 -9.92748 -9.92682 -9.92647 -9.92606 -9.92549 -9.92349 -9.92310 -9.90576 -1.01563 -0.95695 -0.94705 -0.82575 -0.78875 -0.74323 -0.71494 -0.69815 -0.67839 -0.67055 -0.61935 -0.58930 -0.57258 -0.54964 -0.52711 -0.50059 -0.46761 -0.46074 -0.44825 -0.43768 -0.41977 -0.41481 -0.41397 -0.40148 -0.39808 -0.39557 -0.39068 -0.37511 -0.36389 -0.35606 -0.35068 -0.33977 -0.33751 -0.33281 -0.32682 -0.32003 -0.31421 -0.28180 -0.26870 -0.24631 -0.23910 -0.23132 -0.21621 -0.21376 -0.12521 -0.07772 -0.05239 -0.04335 -0.01744 0.00086 0.06051 0.08563 0.08986 0.09838 0.11089 0.11319 0.11614 0.12048 0.12156 0.13050 0.13919 0.15065 0.16165 0.16351 0.17898 0.18339 0.18839 0.18947 0.19876 0.20581 0.22812 0.23692 0.23943 0.24892 0.25257 0.25925 0.26681 0.26950 0.27366 0.27866 0.28570 0.29434 0.30306 0.30531 0.31679 0.32818 0.33529 0.34342 0.34746 0.35290 0.35558 0.36238 0.36717 0.37142 0.37386 0.37972 0.38184 0.39452 0.40093 0.40179 0.41116 0.42076 0.42711 0.43739 0.44573 0.45103 0.47200 0.47530 0.50619 0.51022 0.51439 0.51949 0.53536 0.54342 0.57466 0.57855 0.58115 0.59375 0.61075 0.62485 0.62965 0.65201 0.66444 0.67121 0.69244 0.71547 0.73265 0.77079 0.78871 0.79674 0.82125 0.83930 0.84545 0.86625 0.89725 0.90017 0.92360 0.93500 0.93815 0.95641 0.97162 0.97807 0.99632 1.01043 1.02097 1.05598 1.08707 1.10379 1.11585 1.12771 1.14784 1.16705 1.17132 1.18050 1.21333 1.22992 1.25185 1.29718 1.31988 1.42152 1.45125 1.66606 1.69885 1.78161 22.23424 22.37368 22.43260 22.50476 22.55372 22.57457 22.59629 22.60593 22.61759 22.65241 22.69711 22.70177 22.71441 22.77479 22.79677 41.52520 41.53393 41.56633 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 O O O 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 -0.291933 -0.173983 -0.194300 0.295830 0.275284 -0.012174 0.241595 -0.201169 0.309893 -0.436956 -0.388700 -0.423701 -0.393696 -0.187536 -0.218542 -0.230684 0.270280 -0.749588 0.251273 0.247084 0.281054 0.258039 0.234233 0.232197 0.236977 0.278601 0.243339 0.247285 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 O O C C C C C C C C C C C C C C C -0.291933 -0.173983 -0.194300 0.295830 0.275284 -0.012174 0.241595 -0.201169 0.309893 -0.185683 -0.141617 -0.142647 -0.135657 0.046697 0.013654 0.006293 0.270280 0.019637 0.00000 -7.68529616e-01 1.01338762e+00 -4.13553174e-01 2.47357116e+02 1.34630975e+01 2.02860803e+02 -1.06850370e+01 4.96900569e+00 8.10594113e+01 -8.1933 -3.6418 -2.5057 0.0006 0.0006 0.0007 54.2931 65.3522 71.0705 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 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 54.2731 65.3485 71.0663 106.1475 123.2604 125.7947 155.3431 187.4235 242.4177 264.6778 284.5671 304.5030 337.0801 416.3588 442.1653 444.4429 494.7654 509.1228 531.9066 533.9463 565.1520 587.7453 638.8839 653.7122 669.2458 688.4362 746.9376 751.5008 772.7856 790.2654 820.9946 844.4213 877.5282 900.5910 913.7916 921.3376 967.8288 983.1447 985.9622 997.5056 1015.4376 1037.4753 1044.1921 1071.1764 1102.2517 1146.3753 1148.7247 1168.2328 1181.0284 1194.7681 1221.8146 1267.2037 1293.2627 1371.7618 1379.0519 1397.7159 1435.1033 1448.9639 1450.4073 1454.9234 1458.1573 1478.3886 1587.0199 1601.3263 1603.9337 1617.2692 1632.6716 1700.0666 3008.8334 3103.7735 3130.1014 3138.2969 3142.4230 3143.2355 3153.0743 3156.5216 3168.0374 3176.3965 6.5649 3.8138 5.3947 4.7651 4.0339 1.1595 7.0684 5.8010 4.3810 9.3803 5.9414 3.7057 6.8427 3.3298 4.6614 5.5317 4.6096 3.9648 6.1763 3.6350 6.4245 4.8948 6.2153 6.3201 4.5486 4.4452 1.9692 3.1338 1.8125 4.4194 2.1632 4.2366 6.8881 1.4625 1.6533 6.0686 1.4525 1.3691 2.2327 1.3588 2.2228 1.6761 2.6309 2.4388 2.2653 2.7208 2.6721 1.1544 1.2306 2.6656 2.5857 2.2206 1.7717 8.0373 1.2493 2.7976 2.4033 2.9631 1.0813 1.0601 2.8196 4.7658 8.8623 7.7830 6.7953 8.0997 10.2761 10.8472 1.0371 1.0953 1.0862 1.0873 1.0900 1.1024 1.0947 1.0938 1.1003 1.0975 0.0114 0.0096 0.0161 0.0316 0.0361 0.0108 0.1005 0.1201 0.1517 0.3872 0.2835 0.2024 0.4581 0.3401 0.5370 0.6438 0.6648 0.6055 1.0296 0.6106 1.2090 0.9962 1.4947 1.5913 1.2003 1.2413 0.6473 1.0427 0.6377 1.6261 0.8591 1.7799 3.1251 0.6989 0.8134 3.0351 0.8016 0.7797 1.2788 0.7966 1.3504 1.0629 1.6901 1.6487 1.6216 2.1067 2.0774 0.9283 1.0113 2.2419 2.2743 2.1010 1.7458 8.9109 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