Gaussian 09 GINC-KIMIK2121 CBGUSER 000162566 EM64L-G09RevD.01 4-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 124.09570000000001 0 1 AuxInfo=1/0/N:7,9,5,3,2,4,6,10,8,1/CRV:7.3,8.3,9.3,10.1/rA:26O1CCCCC3CC3CC3HHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s8;s1s8;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s7;s7;s9;s9;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15835.inp" -scrdir="/scratch/" chk=000162566.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000162566 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 16 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 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 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 9 9 9 10 10 3 4 11 12 5 13 14 6 15 16 7 17 18 8 19 20 21 22 9 10 23 24 25 26 1.2256 1.5309 1.5304 1.0971 1.0972 1.5302 1.097 1.0973 1.5035 1.0957 1.097 1.5209 1.0966 1.0964 1.3439 1.0893 1.0944 1.0946 1.0945 1.4958 1.489 1.0934 1.0949 1.0953 1.1031 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 11 2 2 2 5 5 13 2 2 2 6 6 15 3 3 3 7 7 17 4 4 8 5 5 5 20 20 21 6 6 9 8 8 8 23 23 24 1 1 8 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 4 11 12 11 12 12 5 13 14 13 14 14 6 15 16 15 16 16 7 17 18 17 18 18 8 19 19 20 21 22 21 22 22 9 10 10 23 24 25 24 25 25 8 26 26 111.1573 109.3657 109.3749 109.7988 110.0428 107.0067 113.3493 109.3958 109.0957 109.1948 108.8343 106.7585 111.23 110.2772 110.0206 110.8492 108.3893 105.9198 113.5363 109.3433 109.3079 108.6323 108.9757 106.8264 126.8092 113.8869 119.3017 110.3535 110.8884 110.8536 108.1704 108.1868 108.2913 127.252 115.8959 116.846 112.772 110.2802 110.39 107.8082 107.0147 108.4148 122.9885 120.902 116.1093 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 11 11 11 12 12 12 3 3 3 11 11 11 12 12 12 2 2 2 13 13 13 14 14 14 2 2 15 15 16 16 3 3 3 17 17 17 18 18 18 4 4 19 19 6 6 6 10 10 10 6 6 9 9 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 8 8 8 8 8 8 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 5 13 14 5 13 14 5 13 14 6 15 16 6 15 16 6 15 16 7 17 18 7 17 18 7 17 18 8 19 8 19 8 19 20 21 22 20 21 22 20 21 22 9 10 9 10 23 24 25 23 24 25 1 26 1 26 -177.1434 60.7403 -55.7069 -55.7431 -177.8595 65.6933 61.1443 -60.972 -177.4192 -178.7983 57.7954 -58.6818 60.0552 -63.3512 -179.8284 -57.4761 179.1175 62.6403 177.0718 55.5895 -61.03 -60.6999 177.8177 61.1983 55.4889 -65.9935 177.3871 -93.4348 87.1167 29.6442 -149.8044 145.4878 -33.9608 179.9012 -60.2586 60.0629 -58.2201 61.6201 -178.0584 57.8184 177.6586 -62.0199 2.1754 -178.7604 -178.4027 0.6614 5.2223 -115.3567 124.8659 -173.8341 65.5869 -54.1905 179.863 0.0029 -0.9719 179.168 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 136 156 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 26 26 26 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= 4278 NPrTT= 21168 LenC2= 3938 LenP2D= 13487. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 1.53D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Using GEDIIS/GDIIS optimizer. local minimum Step number 27 out of a maximum of 136 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00055 0.00091 0.00223 0.00356 0.00361 0.00469 0.01033 0.01589 0.01731 0.02805 0.03499 0.03557 0.03560 0.04336 0.04812 0.04840 0.04895 0.05336 0.05545 0.05604 0.06560 0.07170 0.07245 0.08258 0.08399 0.08463 0.09294 0.12208 0.12237 0.12365 0.12996 0.15023 0.15933 0.16004 0.16027 0.16114 0.16155 0.16229 0.16446 0.20606 0.21518 0.21896 0.22319 0.22534 0.23916 0.25696 0.26971 0.29233 0.29669 0.30531 0.32432 0.33073 0.33321 0.33532 0.33818 0.33956 0.33993 0.34005 0.34033 0.34063 0.34085 0.34189 0.34237 0.34287 0.34313 0.34326 0.34755 0.35183 0.35896 0.44473 0.63146 0.84477 RFO step: Lambda=-8.81276865D-09. 1 2 3 0.00119532 0.00000218 0.00000000 0.00000211 0.00000001 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 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 2.38586 2.91958 2.93944 2.09410 2.09665 2.92173 2.09818 2.09740 2.84592 2.08906 2.10142 2.91774 2.09570 2.09588 2.59491 2.08614 2.08882 2.09078 2.09084 2.86410 2.80452 2.08874 2.08915 2.08435 2.11844 1.96403 1.91480 1.90995 1.90579 1.90789 1.85835 1.97306 1.90872 1.91027 1.90653 1.90650 1.85503 1.96650 1.91665 1.88195 1.93486 1.89982 1.86012 1.96926 1.90552 1.90521 1.91273 1.91255 1.85506 2.21471 2.01645 2.05198 1.94566 1.93736 1.93739 1.88125 1.88118 1.87823 2.18892 2.03521 2.05906 1.95053 1.94666 1.90753 1.87654 1.89326 1.88746 2.17965 2.10494 1.99859 -3.13777 1.01719 -1.00845 -1.01226 -3.14049 1.11706 1.02066 -1.10757 -3.13321 -3.08595 1.03119 -0.98902 1.06662 -1.09942 -3.11964 -0.96002 -3.12606 1.13691 -3.13802 1.01388 -1.00717 -1.00856 -3.13985 1.12229 1.01374 -1.11755 -3.13860 -2.20628 0.92523 -0.05032 3.08120 1.99030 -1.16137 -3.14093 -1.04341 1.04479 -1.01370 1.08382 -3.11116 1.01554 3.11306 -1.08192 -0.01097 3.13219 3.14088 0.00086 0.98809 -1.11314 3.08391 -2.15509 2.02686 -0.05928 -3.13966 0.00018 0.00339 -3.13996 -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 -0.00002 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 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00001 0.00002 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00004 0.00000 0.00005 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00001 -0.00007 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00016 0.00008 0.00008 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00013 0.00003 0.00010 -0.00009 0.00011 -0.00007 -0.00006 -0.00013 0.00024 0.00003 -0.00001 -0.00002 0.00009 0.00010 0.00010 0.00010 0.00010 0.00010 0.00010 0.00010 0.00010 0.00005 0.00012 0.00009 0.00005 0.00012 0.00008 0.00005 0.00012 0.00009 0.00012 0.00011 0.00012 0.00011 0.00011 0.00011 0.00011 0.00011 0.00011 0.00010 0.00013 0.00007 0.00010 0.00006 0.00010 0.00014 0.00014 0.00013 0.00014 0.00014 0.00014 0.00014 0.00014 0.00013 0.00007 0.00000 0.00004 -0.00004 0.00385 0.00391 0.00358 0.00393 0.00399 0.00366 -0.00014 -0.00012 -0.00022 -0.00019 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00003 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00018 0.00019 0.00017 0.00020 0.00021 0.00019 0.00020 0.00021 0.00019 0.00016 0.00015 0.00016 0.00015 0.00013 0.00014 0.00015 0.00013 0.00014 0.00013 0.00014 0.00013 0.00013 0.00014 0.00013 0.00013 0.00014 0.00013 -0.00033 -0.00029 -0.00032 -0.00027 -0.00032 -0.00027 0.00012 0.00012 0.00012 0.00011 0.00011 0.00010 0.00013 0.00013 0.00012 0.00001 0.00010 -0.00003 0.00006 -0.00010 -0.00008 -0.00008 -0.00019 -0.00017 -0.00017 -0.00002 0.00000 0.00007 0.00009 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00003 -0.00003 0.00003 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00004 0.00000 -0.00001 -0.00007 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00018 0.00009 0.00009 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00015 0.00005 0.00010 -0.00009 0.00011 -0.00006 -0.00007 -0.00012 0.00024 0.00002 0.00001 -0.00002 0.00027 0.00028 0.00027 0.00030 0.00031 0.00029 0.00029 0.00031 0.00029 0.00022 0.00027 0.00025 0.00019 0.00025 0.00023 0.00020 0.00025 0.00023 0.00025 0.00025 0.00025 0.00024 0.00025 0.00024 0.00024 0.00025 0.00024 -0.00023 -0.00015 -0.00024 -0.00017 -0.00025 -0.00018 0.00026 0.00026 0.00025 0.00024 0.00024 0.00024 0.00026 0.00026 0.00026 0.00008 0.00009 0.00001 0.00002 0.00375 0.00383 0.00350 0.00374 0.00382 0.00349 -0.00016 -0.00012 -0.00015 -0.00011 2.38586 2.91958 2.93944 2.09410 2.09665 2.92174 2.09817 2.09739 2.84594 2.08906 2.10142 2.91773 2.09569 2.09588 2.59490 2.08613 2.08882 2.09078 2.09084 2.86413 2.80449 2.08877 2.08915 2.08434 2.11843 1.96404 1.91481 1.90995 1.90580 1.90788 1.85835 1.97305 1.90872 1.91028 1.90652 1.90649 1.85504 1.96654 1.91665 1.88194 1.93480 1.89983 1.86014 1.96925 1.90551 1.90521 1.91273 1.91255 1.85507 2.21453 2.01654 2.05208 1.94567 1.93735 1.93739 1.88124 1.88118 1.87823 2.18877 2.03526 2.05916 1.95044 1.94676 1.90747 1.87647 1.89314 1.88770 2.17967 2.10494 1.99857 -3.13750 1.01747 -1.00819 -1.01196 -3.14018 1.11735 1.02095 -1.10727 -3.13292 -3.08573 1.03146 -0.98877 1.06681 -1.09918 -3.11941 -0.95982 -3.12581 1.13714 -3.13777 1.01413 -1.00692 -1.00831 -3.13960 1.12253 1.01398 -1.11730 -3.13836 -2.20651 0.92508 -0.05056 3.08103 1.99005 -1.16155 -3.14067 -1.04315 1.04504 -1.01346 1.08406 -3.11093 1.01580 3.11332 -1.08167 -0.01089 3.13229 3.14089 0.00088 0.99184 -1.10931 3.08741 -2.15135 2.03068 -0.05579 -3.13981 0.00007 0.00324 -3.14007 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000039 0.000007 0.007993 0.001195 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.766539e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 9 9 9 10 10 3 4 11 12 5 13 14 6 15 16 7 17 18 8 19 20 21 22 9 10 23 24 25 26 1.2625 1.545 1.5555 1.1081 1.1095 1.5461 1.1103 1.1099 1.506 1.1055 1.112 1.544 1.109 1.1091 1.3732 1.1039 1.1054 1.1064 1.1064 1.5156 1.4841 1.1053 1.1055 1.103 1.121 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 4 4 11 2 2 2 5 5 13 2 2 2 6 6 15 3 3 3 7 7 17 4 4 8 5 5 5 20 20 21 6 6 9 8 8 8 23 23 24 1 1 8 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 4 11 12 11 12 12 5 13 14 13 14 14 6 15 16 15 16 16 7 17 18 17 18 18 8 19 19 20 21 22 21 22 22 9 10 10 23 24 25 24 25 25 8 26 26 112.5307 109.7102 109.4324 109.1937 109.3143 106.4758 113.048 109.3615 109.4505 109.236 109.2345 106.2856 112.6724 109.8159 107.8276 110.8595 108.8518 106.5771 112.8301 109.1781 109.1607 109.5911 109.581 106.2869 126.8933 115.5343 117.57 111.4782 111.0025 111.0045 107.7875 107.7838 107.6147 125.4156 116.6089 117.9754 111.7573 111.5353 109.2934 107.5178 108.4759 108.1436 124.885 120.604 114.5109 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 11 11 11 12 12 12 3 3 3 11 11 11 12 12 12 2 2 2 13 13 13 14 14 14 2 2 15 15 16 16 3 3 3 17 17 17 18 18 18 4 4 19 19 6 6 6 10 10 10 6 6 9 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 8 8 8 8 8 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 5 13 14 5 13 14 5 13 14 6 15 16 6 15 16 6 15 16 7 17 18 7 17 18 7 17 18 8 19 8 19 8 19 20 21 22 20 21 22 20 21 22 9 10 9 10 23 24 25 23 24 25 1 26 1 -179.7808 58.2806 -57.78 -57.9981 -179.9367 64.0027 58.4794 -63.4592 -179.5198 -176.8117 59.083 -56.6667 61.1129 -62.9924 -178.7421 -55.0049 -179.1101 65.1401 -179.7951 58.091 -57.7066 -57.7861 -179.9 64.3024 58.083 -64.0309 -179.8284 -126.4108 53.0119 -2.8831 176.5396 114.0358 -66.5415 -179.9621 -59.783 59.8621 -58.0807 62.0983 -178.2565 58.1861 178.3652 -61.9897 -0.6286 179.4614 179.9591 0.0491 56.6133 -63.7783 176.6948 -123.4778 116.1306 -3.3964 -179.889 0.0105 0.1941 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 124.09570000000001 AuxInfo=1/0/N:7,9,5,3,2,4,6,10,8,1/CRV:7.3,8.3,9.3,10.1/rA:26O1CCCCC3CC3CC3HHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s8;s1s8;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s7;s7;s9;s9;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.657772 0.000000 7.091408 1.530863 0.000000 4.915455 1.530415 2.525257 0.000000 8.058760 2.557706 1.530189 3.905187 0.000000 3.539672 2.503792 3.860836 1.503468 5.060894 0.000000 9.453030 3.919806 2.552090 5.075223 1.520866 6.378988 0.000000 2.388836 3.401824 4.768472 2.547056 5.870233 1.343862 7.203961 0.000000 2.848410 3.830513 4.966832 3.150457 5.983983 2.544977 7.202684 1.495790 0.000000 1.225639 4.646226 6.100093 3.853301 7.126526 2.402259 8.526027 1.488983 2.542841 0.000000 5.320630 1.097137 2.158965 2.164104 2.768329 2.751459 4.178941 3.234895 3.364510 4.470767 0.000000 5.822869 1.097204 2.159132 2.167258 2.810360 2.734949 4.236810 3.756153 4.479472 4.746894 1.764012 0.000000 7.594882 2.159241 1.096990 2.766678 2.156074 4.150151 2.800814 5.245077 5.634200 6.516593 3.063578 2.491274 0.000000 7.197089 2.155632 1.097315 2.721950 2.151677 4.131025 2.755139 4.859005 4.770208 6.296244 2.518325 3.061178 1.761152 0.000000 5.093641 2.169123 2.755977 1.095726 4.176413 2.152596 5.166453 2.752032 2.859791 4.188833 2.525222 3.076383 3.100424 2.494838 0.000000 5.603570 2.166851 2.759571 1.097037 4.206668 2.122394 5.217787 3.336893 4.099861 4.470974 3.073043 2.521111 2.547129 3.042925 1.750294 0.000000 7.797558 2.766440 2.157720 4.173466 1.096645 5.162623 2.140420 5.748557 5.672590 6.985334 2.523844 3.115526 3.060618 2.515339 4.352884 4.718921 0.000000 8.219649 2.807941 2.157094 4.229366 1.096412 5.220062 2.144664 6.123516 6.454433 7.237108 3.115392 2.614976 2.487728 3.056990 4.741127 4.432164 1.760925 0.000000 3.782448 3.021260 4.365318 2.184831 5.504247 1.089347 6.841039 2.103702 3.510438 2.557163 3.442493 2.866884 4.462231 4.825615 3.042016 2.367047 5.720967 5.464097 0.000000 10.158259 4.713808 3.494661 5.996601 2.160668 7.213488 1.094376 7.992698 7.968894 9.265009 4.837833 4.903607 3.793502 3.760183 6.137053 6.192666 2.465866 2.468448 7.646427 0.000000 9.541118 4.227763 2.819906 5.208876 2.167533 6.570174 1.094568 7.280456 7.079161 8.680791 4.385109 4.781336 3.177478 2.575104 5.066498 5.416015 2.495961 3.062979 7.169469 1.772804 0.000000 9.894203 4.256212 2.817862 5.254113 2.167083 6.617013 1.094549 7.583902 7.725818 8.888504 4.754784 4.470903 2.622185 3.107003 5.405276 5.165253 3.059780 2.503100 6.966238 1.772973 1.774298 0.000000 3.926059 3.300978 4.195351 2.772247 5.202973 2.734795 6.312822 2.167695 1.093372 3.487099 2.813906 4.149031 4.929301 3.845688 2.235496 3.767473 4.887053 5.808341 3.812549 7.099269 6.098169 6.864807 0.000000 2.903529 4.741782 5.778740 3.832908 6.892126 3.220123 8.026038 2.138073 1.094851 2.860516 4.375239 5.430619 6.367026 5.459594 3.366124 4.642498 6.620796 7.419816 4.117145 8.841846 7.813021 8.506538 1.768154 0.000000 2.767301 4.310696 5.486351 3.949897 6.283993 3.270250 7.549037 2.139766 1.095271 2.779285 3.610233 4.866817 6.271939 5.344212 3.765346 4.968378 5.802192 6.711457 4.140384 8.201965 7.447819 8.183432 1.759523 1.776494 0.000000 2.026780 4.846226 6.319076 4.068704 7.340269 2.570660 8.760866 2.209003 3.525368 1.103133 4.851941 4.723687 6.594479 6.665567 4.621001 4.477461 7.315877 7.306091 2.236261 9.493504 9.030262 9.024763 4.361667 3.875661 3.810697 0.000000 4.1318881 0.3759480 0.3672811 -9.89756 -9.88980 -9.88950 -9.88832 -9.87879 -0.96376 -0.76193 -0.73120 -0.69288 -0.64454 -0.61807 -0.56274 -0.52567 -0.52165 -0.48251 -0.45414 -0.42610 -0.40283 -0.38885 -0.38580 -0.37236 -0.37122 -0.35454 -0.34332 -0.33754 -0.33195 -0.32474 -0.32042 -0.29676 -0.29016 -0.28454 -0.28223 -0.23240 -0.19788 -0.08307 0.01618 0.07553 0.08189 0.09885 0.10688 0.11201 0.12125 0.13061 0.13227 0.15007 0.15498 0.15602 0.16369 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117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.75263 -9.97198 -9.91887 -9.91526 -9.90341 -9.89756 -9.88980 -9.88950 -9.88832 -9.87879 -0.96376 -0.76193 -0.73120 -0.69288 -0.64454 -0.61807 -0.56274 -0.52567 -0.52165 -0.48251 -0.45414 -0.42610 -0.40283 -0.38885 -0.38580 -0.37236 -0.37122 -0.35454 -0.34332 -0.33754 -0.33195 -0.32474 -0.32042 -0.29676 -0.29016 -0.28454 -0.28223 -0.23240 -0.19788 -0.08307 0.01618 0.07553 0.08189 0.09885 0.10688 0.11201 0.12125 0.13061 0.13227 0.15007 0.15498 0.15602 0.16369 0.17349 0.17976 0.18327 0.18945 0.19266 0.20238 0.21192 0.21906 0.22887 0.23876 0.24650 0.25443 0.25958 0.27211 0.27903 0.28761 0.30115 0.31055 0.31969 0.33115 0.33526 0.35345 0.36257 0.36920 0.37286 0.39038 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0.00014 0.00255 -0.00083 0.00404 -0.01023 -0.03619 -0.08643 -0.03295 -0.00819 0.00429 0.03467 0.00952 0.03289 -0.02073 -0.01285 -0.04586 -0.01644 -0.02478 -0.00537 0.06195 -0.00062 -0.01146 -0.03011 -0.01667 -0.00549 -0.01450 0.02025 -0.09254 -0.00276 -0.01479 -0.05054 -0.10661 -0.12207 -0.04156 -0.03545 0.05882 0.00233 -0.09506 0.04667 0.05161 -0.02249 0.04442 -0.04519 -0.02528 0.01077 0.00165 -0.03189 0.06116 0.04831 -0.05993 0.01329 0.08972 -0.01268 0.02258 0.01433 -0.11436 0.11161 0.02906 0.25708 -0.22812 -0.12005 0.11886 0.27122 0.30821 -0.08427 0.05633 0.26928 -0.06119 -0.02991 -0.01929 -0.29172 0.85741 0.23717 0.36719 -0.30928 0.48733 0.42669 0.34487 -0.41086 -0.07257 -0.03160 0.39593 0.01942 0.00277 0.00712 -0.00312 -0.00308 0.00197 0.00327 0.00144 0.00034 0.01956 0.00099 0.00204 0.00136 -0.00068 0.00053 0.00047 0.00040 -0.00051 0.00029 0.00025 -0.01539 -0.00361 -0.00220 0.00156 0.00277 -0.00250 0.01683 0.03062 0.01872 0.06287 0.03514 0.01560 0.00343 0.00613 0.02368 0.03526 0.02097 0.14011 -0.00642 0.01262 -0.05005 0.04376 0.01913 0.02699 0.00094 0.01693 0.00661 -0.00764 -0.29368 0.00236 -0.00393 -0.05619 -0.02421 -0.08934 -0.47340 0.00731 -0.60727 -0.16199 -0.06634 -0.32991 0.14477 -0.10706 0.45980 -0.31858 -0.22440 -0.21934 0.16587 0.02640 -0.10665 0.32351 0.16258 -0.01625 -0.50303 0.09491 0.02545 -0.32827 0.34382 -0.98390 -0.04014 -0.13095 -0.50278 -1.06668 -0.84527 -0.17870 -0.95834 0.66238 0.11105 -0.90579 1.19529 0.73362 -0.38671 1.21476 -0.38123 -0.11666 0.42861 -0.12688 -0.02307 1.82552 1.12027 0.02809 -0.18862 0.48187 0.83860 0.46792 0.21881 -2.03517 -0.33242 -0.09018 -1.16869 0.97935 0.32616 -0.14977 -1.09194 -0.67929 0.39441 -0.26578 -0.78659 0.18562 0.04447 0.09639 0.37086 -2.10132 -0.53395 -1.06516 0.59935 -0.76657 -1.15343 -0.31248 1.46199 0.50244 -0.11180 -1.57318 -0.07591 -0.00583 -0.05837 0.02995 0.05490 0.00424 -0.00542 0.00420 -0.06571 -0.11755 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 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 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 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13249 0.85919 0.97721 0.84189 1.14920 1.20704 1.02962 0.27993 0.34182 0.36868 1.17428 0.81420 0.72828 0.60304 0.86205 0.92222 0.88519 0.04785 0.21669 0.12729 1.17427 0.81423 0.72688 0.59561 0.86616 0.91754 0.88874 0.04364 0.17932 0.13755 1.17422 0.81418 0.72562 0.63774 0.87013 0.93109 0.89544 0.07061 0.21914 0.14479 1.17426 0.81426 0.72607 0.58952 0.86705 0.91825 0.88995 0.04893 0.19008 0.14978 1.17447 0.81391 0.75722 0.53488 0.89779 0.91926 0.76060 0.08340 0.13877 0.22679 1.17422 0.81434 0.72677 0.67041 0.88471 0.92362 0.91522 0.14906 0.22804 0.20952 1.17441 0.81399 0.76086 0.36674 0.89981 0.89930 0.79334 -0.03878 -0.15112 0.13126 1.17414 0.81431 0.72428 0.71621 0.94165 0.88418 0.93070 0.22631 0.16859 0.22469 1.17460 0.81391 0.79897 0.47660 0.86780 0.90968 0.73163 0.11499 0.15170 0.16977 0.51787 0.26655 0.51836 0.26787 0.51869 0.28569 0.51879 0.28864 0.51724 0.25862 0.51684 0.26530 0.51913 0.28044 0.51936 0.27941 0.52024 0.25054 0.51561 0.26420 0.51545 0.27267 0.51547 0.27282 0.51544 0.25999 0.50994 0.24171 0.50907 0.23979 0.52002 0.30751 -3.9187 1.2392 0.6678 4.1639 -83.7811 -59.5908 -62.8893 4.2881 3.1214 -1.7531 -15.0274 9.1629 5.8644 4.2881 3.1214 -1.7531 -69.8717 7.3264 -2.3701 15.0768 23.0670 11.3770 12.6972 0.1804 -2.2276 -5.4270 -4148.1932 -292.1663 -208.6177 80.5342 93.1992 -6.0776 7.9342 -5.8179 2.1085 -625.5337 -623.3493 -81.3669 -14.3035 -8.8248 -2.8441 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 0 124.09570000000001 AuxInfo=1/0/N:7,9,5,3,2,4,6,10,8,1/CRV:7.3,8.3,9.3,10.1/rA:26O1CCCCC3CC3CC3HHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s8;s1s8;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s7;s7;s9;s9;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.988812 0.000000 7.400697 1.544977 0.000000 4.992805 1.555486 2.578409 0.000000 8.509194 2.578329 1.546111 3.964681 0.000000 3.616931 2.548235 3.920391 1.505998 5.125868 0.000000 9.894647 3.956641 2.574269 5.152634 1.544000 6.461341 0.000000 2.437173 3.704287 5.027719 2.576150 6.247532 1.373166 7.562135 0.000000 2.932820 4.356971 5.412611 3.155740 6.704117 2.568033 7.865083 1.515616 0.000000 1.262545 4.839286 6.280860 3.881069 7.382960 2.431796 8.782522 1.484086 2.570967 0.000000 5.803839 1.108150 2.183983 2.186531 2.812467 2.805842 4.252855 3.692696 4.243204 4.751860 0.000000 6.157808 1.109499 2.181403 2.189098 2.812428 2.761023 4.249019 4.053463 5.004131 4.937474 1.776619 0.000000 7.777745 2.181087 1.110307 2.806172 2.180454 4.190510 2.799743 5.378636 5.818364 6.620829 3.098499 2.533965 0.000000 7.503397 2.181931 1.109894 2.803430 2.180127 4.221847 2.801895 5.113918 5.178678 6.486407 2.542200 3.097606 1.776457 0.000000 5.126548 2.192600 2.820415 1.105484 4.261383 2.162350 5.283208 2.725291 2.721915 4.189069 2.540354 3.103678 3.147501 2.590809 0.000000 5.571418 2.171465 2.772491 1.112021 4.219395 2.141701 5.230918 3.238714 3.833046 4.445405 3.088686 2.530961 2.538793 3.092490 1.777681 0.000000 8.383259 2.805476 2.178729 4.252140 1.108995 5.260785 2.182220 6.242693 6.631314 7.329237 2.583620 3.137531 3.094096 2.532680 4.448832 4.757098 0.000000 8.626467 2.802223 2.178577 4.252205 1.109094 5.233072 2.182164 6.458599 7.139735 7.445309 3.128976 2.579428 2.534556 3.093645 4.793067 4.416481 1.774781 0.000000 3.835024 2.827670 4.268181 2.218103 5.292086 1.103939 6.695050 2.123080 3.540007 2.572512 3.144246 2.585441 4.459422 4.807774 3.123558 2.597344 5.471135 5.164796 0.000000 10.696081 4.775594 3.537724 6.094199 2.203526 7.319686 1.105353 8.427378 8.779715 9.582698 4.940296 4.938107 3.816544 3.817725 6.272089 6.223481 2.529478 2.530035 7.471502 0.000000 10.008926 4.280904 2.840730 5.308782 2.198310 6.686605 1.106395 7.658399 7.745763 8.967743 4.478526 4.814456 3.161149 2.615213 5.206007 5.447843 2.548652 3.108541 7.086647 1.786928 0.000000 10.215288 4.279242 2.841393 5.309646 2.198358 6.665314 1.106425 7.837131 8.188703 9.063961 4.816042 4.468869 2.613446 3.165664 5.505827 5.152215 3.108572 2.547887 6.851897 1.786910 1.785825 0.000000 3.730210 4.053532 4.978771 3.129127 6.168364 2.906224 7.281624 2.181914 1.105314 3.335923 3.748260 4.856888 5.546442 4.607023 2.482501 3.983626 5.971643 6.720623 3.930722 8.158222 7.070888 7.718427 0.000000 3.655512 4.616878 5.465853 3.223206 6.884326 2.945502 7.908387 2.179313 1.105533 3.288531 4.721702 5.313310 5.698834 5.150094 2.646499 3.626408 6.955123 7.369029 3.954249 8.896557 7.735191 8.112636 1.783128 0.000000 2.439384 5.375476 6.481488 4.222949 7.726454 3.438346 8.911395 2.149037 1.102990 2.591220 5.163412 5.966562 6.914959 6.235908 3.820968 4.887637 7.581418 8.146565 4.271185 9.800867 8.773448 9.269906 1.791931 1.788359 0.000000 2.071676 4.838736 6.337172 4.073948 7.328767 2.572601 8.777759 2.199920 3.555122 1.121029 4.826724 4.680942 6.619282 6.726662 4.641215 4.536277 7.324971 7.223164 2.212563 9.520727 9.098286 9.016421 4.242694 4.205617 3.701356 0.000000 4.6362590 0.3433495 0.3329125 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= 129 129 129 129 129 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 4278 NPrTT= 21168 LenC2= 3899 LenP2D= 13291. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 1.73D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 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= 128 128 128 128 128 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -426.880198418247 -426.982748718690 -0.102550300442 -427.084695267030 -0.101946548341 -424.638755589176 2.445939677854 -426.877359451250 -2.238603862074 -427.156438850822 -0.279079399572 -427.169164189403 -0.012725338581 -427.169751628840 -0.000587439437 -427.169760110191 -0.000008481352 -427.169761176366 -0.000001066175 -427.169671492864 0.000089683502 -427.169671595051 -0.000000102186 -427.169671589710 0.000000005341 -427.169671618920 -0.000000029210 -427.169671623839 -0.000000004919 -427.169671624148 -0.000000000309 -427.169671624201 -0.000000000053 -427.169671624197 0.000000000004 -427.169671624 18 4.254663748617e+02 -1.992083234258e+03 6.400421086603e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39780005. IVT= 72722 IEndB= 72722 NGot= 2818572288 MDV= 2779968536 LenX= 2779968536 LenY= 2779950671 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.54174913e+00 4.87554254e-01 2.62719242e-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 8 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 0.044125989 -0.030446843 -0.004818747 -0.007887721 -0.000324051 0.001564632 -0.001922264 -0.001816693 -0.002818450 0.010263267 0.001779530 0.000521711 0.003004460 0.000298926 -0.001490518 -0.020493851 0.013848583 0.009017878 -0.002827952 0.000025801 0.000437814 0.019112665 -0.004440643 -0.008874349 -0.005137880 -0.001600285 0.002667427 -0.036030320 0.012819014 0.007707313 0.002921791 -0.005531948 -0.002760612 0.000948763 0.003920896 -0.006041087 -0.002307700 0.007027725 0.003618387 0.000200602 -0.004261855 0.007092210 -0.000704268 -0.006216142 0.003949745 -0.004284123 0.006157624 0.001300143 0.003794634 -0.006228279 -0.003920935 0.000793067 0.004303105 -0.007060854 0.005001092 0.006369408 -0.005256969 -0.006245197 -0.002381541 -0.003414419 -0.001087553 -0.004420989 0.006007312 -0.003744021 0.005815245 0.003342174 -0.006223807 0.000390453 0.002493666 0.006048300 -0.003228499 0.003102557 0.005193731 -0.003739230 -0.002977947 -0.002511706 0.011880686 -0.003388083 0.044125989 0.009393242 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -427.176805933161 -427.176820317769 -0.000014384607 -427.176820338664 -0.000000020896 -427.176820337208 0.000000001456 -427.176820355499 -0.000000018291 -427.176820356052 -0.000000000553 -427.176820356125 -0.000000000073 -427.176820356133 -0.000000000008 -427.176820356 8 4.248643299069e+02 -1.970086591067e+03 6.293974040244e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39780005. IVT= 72722 IEndB= 72722 NGot= 2818572288 MDV= 2779968536 LenX= 2779968536 LenY= 2779950671 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= 8778 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 O O O O O O O O O O O O O O O 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 -18.754414 -9.976242 -9.928048 -9.923090 -9.912024 -9.904445 -9.897372 -9.896048 -9.891468 -9.885410 -0.942876 -0.757567 -0.727242 -0.689562 -0.640452 -0.617308 -0.564956 -0.525638 -0.522499 -0.479062 -0.446683 -0.424672 -0.401357 -0.390744 -0.378468 -0.371347 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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 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 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 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13257 0.85913 0.97966 0.86040 1.08943 1.13913 1.12716 0.25241 0.37382 0.40256 1.17432 0.81424 0.72583 0.61836 0.85096 0.92102 0.87533 0.04036 0.21726 0.12985 1.17431 0.81425 0.72525 0.61257 0.85660 0.91538 0.87876 0.04019 0.18879 0.13502 1.17426 0.81419 0.72405 0.65596 0.86407 0.92726 0.88733 0.06970 0.19675 0.13978 1.17431 0.81428 0.72449 0.60848 0.85335 0.91739 0.87908 0.04670 0.19438 0.14395 1.17451 0.81395 0.75942 0.54558 0.90687 0.84403 0.80117 0.04734 0.16754 0.19478 1.17426 0.81437 0.72494 0.68494 0.87788 0.91643 0.90543 0.15700 0.22935 0.20799 1.17446 0.81401 0.75967 0.39774 0.90206 0.84764 0.81836 -0.05729 -0.03273 0.05622 1.17417 0.81432 0.72106 0.73136 0.95152 0.88678 0.90043 0.26443 0.17834 0.19533 1.17466 0.81394 0.79664 0.48375 0.85649 0.83024 0.79320 0.09419 0.17262 0.17720 0.51306 0.27688 0.51361 0.28984 0.51303 0.30019 0.51347 0.29436 0.51404 0.25641 0.50692 0.28029 0.51390 0.28782 0.51399 0.29028 0.51339 0.26731 0.51114 0.27042 0.51078 0.27850 0.51079 0.27900 0.50770 0.26647 0.50740 0.26056 0.50448 0.22430 0.51195 0.32443 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 O 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 -0.216278 -0.367535 -0.341121 -0.453332 -0.356413 -0.255198 -0.692592 0.319863 -0.817737 -0.192922 0.210057 0.196553 0.186778 0.192167 0.229551 0.212787 0.198279 0.195728 0.219293 0.218445 0.210718 0.210202 0.225826 0.232039 0.271220 0.163621 0.00000 -1.79026203e+00 3.25389757e-01 2.63120032e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.5504 0.8271 0.6688 4.6730 -87.4671 -60.5606 -62.3552 2.3106 3.3268 -1.9701 -17.3394 9.5671 7.7724 2.3106 3.3268 -1.9701 -103.6303 5.1737 1.5518 13.0875 12.9084 15.2347 12.0223 2.6342 -0.9142 -5.8329 -4667.0028 -221.2118 -251.2939 67.5044 92.9715 24.5143 33.5750 -20.7176 34.9316 -676.3118 -698.6333 -75.2242 -1.9178 -14.3389 10.4291 0 -427.1768204 5.318E-9 4.309E-6 -12.8914523,7.112871,5.7785813,1.717908,2.4733601,-1.4646854 C01 [X(C9H16O1)] -1.790262 0.3253898 0.26312 @ -0.000008159 0.000006000 0.000000471 -0.000002926 -0.000001332 0.000003696 0.000005421 -0.000001065 0.000004176 -0.000000280 -0.000003671 0.000004074 -0.000005108 -0.000003268 -0.000005765 0.000008988 0.000007190 -0.000011833 0.000001088 0.000000088 -0.000002958 0.000010637 0.000005746 -0.000008756 -0.000007750 -0.000005663 0.000000784 0.000006071 0.000003051 0.000005802 0.000000471 -0.000000873 -0.000002442 0.000002764 -0.000000139 0.000001589 -0.000002890 -0.000002036 -0.000002283 -0.000000482 -0.000000109 -0.000001800 0.000005792 -0.000003846 0.000001649 -0.000002011 -0.000001585 0.000002742 0.000000884 -0.000000622 -0.000000416 0.000001348 -0.000000980 -0.000000062 0.000000019 -0.000001188 0.000002405 0.000000197 -0.000003979 -0.000002523 0.000001045 -0.000002067 -0.000001910 -0.000000637 -0.000002707 -0.000003893 -0.000004476 0.000001008 0.000005760 -0.000010331 0.000001875 0.000008018 0.000000963 0.000008839 -0.000000596 -0.000000639 0.000001333 0.000004073 124.09570000000001 AuxInfo=1/0/N:7,9,5,3,2,4,6,10,8,1/CRV:7.3,8.3,9.3,10.1/rA:26O1CCCCC3CC3CC3HHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s8;s1s8;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s7;s7;s9;s9;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000162566 EM64L-G09RevD.01 5-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C9H16O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 124.09570000000001 0 1 AuxInfo=1/0/N:7,9,5,3,2,4,6,10,8,1/CRV:7.3,8.3,9.3,10.1/rA:26O1CCCCC3CC3CC3HHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s8;s1s8;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s7;s7;s9;s9;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25504.inp" -scrdir="/scratch/" chk=000162566-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000162566 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 16 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 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 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 (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| 0.000146 0.000044 0.105652 0.033926 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.571022e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 488.6480254886 132 304 132 39 39 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 26 26 26 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 0 124.09570000000001 AuxInfo=1/0/N:7,9,5,3,2,4,6,10,8,1/CRV:7.3,8.3,9.3,10.1/rA:26O1CCCCC3CC3CC3HHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s8;s1s8;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s7;s7;s9;s9;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.988812 0.000000 7.400697 1.544978 0.000000 4.992805 1.555486 2.578408 0.000000 8.509194 2.578329 1.546111 3.964681 0.000000 3.616931 2.548235 3.920391 1.505998 5.125868 0.000000 9.894647 3.956641 2.574268 5.152633 1.544001 6.461342 0.000000 2.437174 3.704287 5.027719 2.576150 6.247531 1.373165 7.562134 0.000000 2.932821 4.356971 5.412611 3.155740 6.704117 2.568032 7.865082 1.515616 0.000000 1.262546 4.839285 6.280860 3.881069 7.382960 2.431796 8.782522 1.484086 2.570967 0.000000 5.803839 1.108150 2.183984 2.186531 2.812467 2.805842 4.252855 3.692696 4.243204 4.751860 0.000000 6.157807 1.109499 2.181403 2.189097 2.812428 2.761024 4.249019 4.053463 5.004130 4.937474 1.776619 0.000000 7.777746 2.181088 1.110307 2.806172 2.180454 4.190511 2.799743 5.378636 5.818364 6.620830 3.098499 2.533965 0.000000 7.503397 2.181931 1.109894 2.803429 2.180128 4.221847 2.801895 5.113917 5.178677 6.486406 2.542200 3.097605 1.776457 0.000000 5.126548 2.192600 2.820415 1.105484 4.261383 2.162350 5.283208 2.725290 2.721914 4.189068 2.540354 3.103677 3.147502 2.590809 0.000000 5.571418 2.171465 2.772491 1.112021 4.219394 2.141702 5.230918 3.238714 3.833046 4.445405 3.088686 2.530961 2.538793 3.092489 1.777682 0.000000 8.383259 2.805476 2.178729 4.252140 1.108996 5.260785 2.182221 6.242692 6.631313 7.329237 2.583620 3.137531 3.094096 2.532680 4.448832 4.757097 0.000000 8.626468 2.802223 2.178577 4.252205 1.109093 5.233073 2.182164 6.458599 7.139735 7.445309 3.128976 2.579429 2.534556 3.093644 4.793067 4.416481 1.774782 0.000000 3.835025 2.827669 4.268180 2.218103 5.292085 1.103939 6.695049 2.123080 3.540006 2.572512 3.144245 2.585440 4.459422 4.807773 3.123557 2.597344 5.471134 5.164795 0.000000 10.696081 4.775595 3.537724 6.094198 2.203526 7.319686 1.105354 8.427377 8.779714 9.582699 4.940297 4.938108 3.816544 3.817725 6.272089 6.223481 2.529479 2.530036 7.471502 0.000000 10.008927 4.280905 2.840730 5.308782 2.198310 6.686606 1.106395 7.658398 7.745763 8.967743 4.478527 4.814456 3.161150 2.615214 5.206008 5.447844 2.548652 3.108541 7.086647 1.786927 0.000000 10.215289 4.279243 2.841393 5.309646 2.198359 6.665315 1.106425 7.837131 8.188703 9.063962 4.816043 4.468870 2.613446 3.165665 5.505828 5.152215 3.108573 2.547886 6.851897 1.786910 1.785825 0.000000 3.730211 4.053532 4.978772 3.129128 6.168364 2.906224 7.281624 2.181913 1.105313 3.335923 3.748260 4.856888 5.546442 4.607023 2.482501 3.983626 5.971643 6.720624 3.930723 8.158223 7.070889 7.718427 0.000000 3.655512 4.616877 5.465852 3.223206 6.884325 2.945501 7.908387 2.179312 1.105532 3.288531 4.721701 5.313308 5.698834 5.150093 2.646498 3.626407 6.955122 7.369028 3.954249 8.896556 7.735191 8.112636 1.783127 0.000000 2.439385 5.375477 6.481488 4.222950 7.726455 3.438346 8.911395 2.149038 1.102990 2.591220 5.163413 5.966562 6.914959 6.235908 3.820968 4.887638 7.581418 8.146565 4.271186 9.800868 8.773449 9.269907 1.791931 1.788359 0.000000 2.071676 4.838736 6.337172 4.073949 7.328767 2.572601 8.777759 2.199921 3.555122 1.121029 4.826724 4.680942 6.619283 6.726662 4.641215 4.536278 7.324971 7.223165 2.212564 9.520727 9.098287 9.016422 4.242695 4.205617 3.701357 0.000000 C9H16O 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 0 124.09570000000001 AuxInfo=1/0/N:7,9,5,3,2,4,6,10,8,1/CRV:7.3,8.3,9.3,10.1/rA:26O1CCCCC3CC3CC3HHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s8;s1s8;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s7;s7;s9;s9;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 4.6362585 0.3433495 0.3329125 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= 4278 NPrTT= 21168 LenC2= 3899 LenP2D= 13291. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 1.73D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 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= 128 128 128 128 128 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -426.903785901001 -426.996722336212 -0.092936435211 -427.057302930808 -0.060580594596 -426.592172595508 0.465130335299 -427.135171281582 -0.542998686074 -427.175778764869 -0.040607483287 -427.176585733030 -0.000806968160 -427.176671466527 -0.000085733498 -427.176687032707 -0.000015566179 -427.176813622051 -0.000126589345 -427.176813101811 0.000000520241 -427.176813748921 -0.000000647110 -427.176813747484 0.000000001437 -427.176813754325 -0.000000006841 -427.176813755391 -0.000000001066 -427.176813755409 -0.000000000018 -427.176813755408 0.000000000001 -427.176813755 17 4.248643425262e+02 -1.970086681830e+03 6.293975000600e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=39779965. IVT= 72682 IEndB= 72682 NGot= 402653184 MDV= 364049472 LenX= 364049472 LenY= 364031607 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= 8778 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 402652788 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=39714898. 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 4.48D-15 1.23D-09 XBig12= 2.99D+02 1.49D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 4.48D-15 1.23D-09 XBig12= 1.83D+02 2.66D+00. 78 vectors produced by pass 2 Test12= 4.48D-15 1.23D-09 XBig12= 1.94D-01 6.34D-02. 78 vectors produced by pass 3 Test12= 4.48D-15 1.23D-09 XBig12= 7.30D-05 1.38D-03. 33 vectors produced by pass 4 Test12= 4.48D-15 1.23D-09 XBig12= 2.66D-09 5.14D-06. 3 vectors produced by pass 5 Test12= 4.48D-15 1.23D-09 XBig12= 6.43D-14 2.17D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 348 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 106.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 154.528 -1.445 89.444 10.551 -2.318 74.752 261.622 -15.882 146.833 39.855 -9.962 128.620 (Enter /mnt/data/applications/G09/g09/l716.exe) PT655.400S Tue Sep 5 06:06:52 2017 -18.75441 -9.97624 -9.92804 -9.92308 -9.91202 -9.90445 -9.89738 -9.89605 -9.89146 -9.88541 -0.94287 -0.75756 -0.72724 -0.68956 -0.64045 -0.61731 -0.56496 -0.52564 -0.52250 -0.47906 -0.44668 -0.42467 -0.40136 -0.39074 -0.37846 -0.37135 -0.36657 -0.35067 -0.34359 -0.33191 -0.32971 -0.32642 -0.31593 -0.30047 -0.29297 -0.28648 -0.28374 -0.23140 -0.19988 -0.09300 0.01032 0.07549 0.07708 0.09376 0.10012 0.10787 0.12140 0.12961 0.13475 0.13960 0.14891 0.15119 0.15957 0.16734 0.17277 0.17467 0.18304 0.18582 0.19255 0.20655 0.22134 0.22368 0.22631 0.24061 0.24361 0.25969 0.26756 0.27274 0.29231 0.30212 0.30922 0.31565 0.32317 0.33334 0.33653 0.35321 0.36196 0.36807 0.38433 0.40420 0.42197 0.42731 0.44019 0.46540 0.47722 0.48514 0.49390 0.50696 0.51393 0.54279 0.57866 0.62869 0.68864 0.72090 0.73615 0.77993 0.83183 0.83865 0.87000 0.89753 0.91243 0.91800 0.96391 0.98493 0.98778 1.00346 1.02701 1.07282 1.07838 1.08173 1.11881 1.12644 1.13200 1.16552 1.17827 1.18172 1.21224 1.26828 1.34002 1.36817 1.46902 1.67039 22.35946 22.49838 22.53164 22.58195 22.62845 22.63244 22.66001 22.66742 22.72169 41.53409 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 O 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 -0.216289 -0.367544 -0.341190 -0.453398 -0.356422 -0.255188 -0.692630 0.319902 -0.817716 -0.192919 0.210055 0.196573 0.186805 0.192195 0.229573 0.212789 0.198298 0.195751 0.219307 0.218446 0.210736 0.210211 0.225806 0.232029 0.271222 0.163599 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O C C C C C C C C C -0.216289 0.039084 0.037810 -0.011036 0.037627 -0.035881 -0.053237 0.319902 -0.088659 -0.029320 0.00000 1.79265554e+00 2.62397839e-02 4.07468566e-01 1.54528206e+02 -1.44520984e+00 8.94441540e+01 1.05509778e+01 -2.31846051e+00 7.47521158e+01 -0.0008 -0.0006 -0.0004 4.0289 8.4799 13.0477 28.8447 46.7475 60.0810 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 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 28.8054 46.6967 60.0622 87.1528 97.5615 123.6158 139.5957 191.5467 231.6362 235.1686 270.7392 318.3138 353.7253 433.4539 476.9899 513.7145 643.8040 723.8289 749.4230 804.1064 844.0314 866.2476 890.8812 953.4287 976.3617 996.9102 1000.6228 1039.9978 1043.0079 1072.0365 1076.9716 1107.0314 1132.4975 1195.3107 1222.3529 1243.0538 1260.1654 1285.1607 1288.8886 1298.9958 1335.2520 1351.0612 1356.0375 1386.4825 1390.1082 1401.3382 1454.3387 1463.3526 1466.6035 1470.0784 1477.6006 1479.3597 1487.2952 1488.6641 1599.3363 1648.0306 2862.6825 2950.2385 2955.1795 2966.4522 2973.2012 2973.5787 2983.5269 2995.3216 3016.4438 3031.7877 3047.1684 3062.0021 3065.8751 3070.3008 3073.8935 3094.0743 3.5901 1.9614 3.7718 1.0498 2.2107 2.0414 3.1994 3.6114 1.1156 2.8444 3.4548 3.5681 2.5830 2.7199 2.8172 2.8774 3.1786 1.0728 1.1851 1.9191 1.7207 1.3102 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