Gaussian 09 GINC-KIMIK2023 CBGUSER 000036948 EM64L-G09RevD.01 4-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 302.12831919999985 0 1 AuxInfo=1/0/N:21,20,19,18,13,11,15,14,9,12,10,16,17,1,2,3,4,5,6,8,7/E:(12,13)(14,15,16,17,18,19)/CRV:1.3,2.3,3.3,4.3,7.3,8.3/rA:33FFFFFFOOCCCCCC3C3CCC3C3C3C3HHHHHHHHHHHH/rB:;;;;;;;;s7s9;s9;s8s9;s11;s12;s13s14;s1s2s3s10;s4s5s6s10;s14;s15;s18;s19s20;s9;s11;s11;s12;s13;s13;s18;s7;s19;s8;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6186.inp" -scrdir="/scratch/" chk=000036948.chk nprocshared=4 mem=7GB #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 000036948 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 19 19 19 19 19 19 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 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 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 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 2 3 4 5 6 7 7 8 8 9 9 9 9 10 10 11 11 11 12 12 13 13 13 14 14 15 18 18 19 19 20 20 21 16 16 16 17 17 17 10 29 12 31 10 11 12 22 16 17 13 23 24 14 25 15 26 27 15 18 19 20 28 21 30 21 32 33 1.3515 1.352 1.3514 1.3514 1.3519 1.3513 1.4279 0.972 1.4268 0.9723 1.5289 1.5337 1.5421 1.1004 1.5232 1.5233 1.5281 1.0962 1.0861 1.5112 1.0932 1.5078 1.0969 1.0979 1.4073 1.4047 1.4037 1.3943 1.0875 1.3942 1.0874 1.3912 1.086 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 10 12 10 10 10 11 11 12 7 7 7 9 9 16 9 9 9 13 13 23 8 8 8 9 9 14 11 11 11 15 15 26 12 12 15 13 13 14 1 1 1 2 2 3 4 4 4 5 5 6 14 14 20 15 15 21 18 18 21 19 19 20 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 29 31 11 12 22 12 22 22 9 16 17 16 17 17 13 23 24 23 24 24 9 14 25 14 25 25 15 26 27 26 27 27 15 18 18 14 19 19 2 3 10 3 10 10 5 6 10 6 10 10 20 28 28 21 30 30 21 32 32 20 33 33 108.5183 108.97 110.3865 112.4615 108.7509 109.7871 107.532 107.7596 107.4538 108.3174 108.3197 110.5126 110.5118 111.5838 110.498 111.6278 114.5756 110.0379 101.5321 108.0852 111.0308 106.8068 109.2701 112.7098 110.5601 106.2601 113.7286 108.7473 109.288 109.7392 107.6952 107.4576 121.5593 119.1434 119.2631 121.7198 118.816 119.401 107.4262 107.5542 111.3749 107.4965 111.3102 111.4674 107.4297 107.5443 111.383 107.5003 111.3009 111.471 120.7362 120.2249 119.0387 120.7027 120.1915 119.1057 119.9394 119.9958 120.0647 119.9476 120.0027 120.0496 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 29 29 29 31 31 31 11 11 11 12 12 12 22 22 22 10 10 10 12 12 12 22 22 22 10 10 10 11 11 11 22 22 22 7 7 7 9 9 9 17 17 17 7 7 7 9 9 9 16 16 16 9 9 9 23 23 23 24 24 24 8 8 9 9 25 25 11 11 26 26 27 27 12 12 18 18 12 12 15 15 13 13 14 14 14 14 28 28 15 15 30 30 18 18 32 32 7 7 7 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 10 10 10 12 12 12 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 9 16 17 9 14 25 7 16 17 7 16 17 7 16 17 13 23 24 13 23 24 13 23 24 8 14 25 8 14 25 8 14 25 1 2 3 1 2 3 1 2 3 4 5 6 4 5 6 4 5 6 15 26 27 15 26 27 15 26 27 15 18 15 18 15 18 14 19 14 19 14 19 13 19 13 19 20 28 20 28 21 30 21 30 21 32 21 32 20 33 20 33 19 33 19 33 -76.2616 43.1459 164.3305 -78.6368 44.6069 159.1546 -62.0087 179.9969 55.988 60.9774 -57.017 178.9741 -179.7537 62.252 -61.757 -172.8992 64.2992 -58.9668 62.5687 -60.233 176.5011 -54.4068 -177.2084 59.5256 -52.4831 -172.2667 68.9725 70.8385 -48.945 -167.7058 -172.3287 67.8878 -50.873 -57.4558 -177.3156 62.673 60.0083 -59.8514 -179.8628 -176.6013 63.539 -56.4724 177.4548 -62.6819 57.3305 59.9897 179.853 -60.1346 -63.4011 56.4622 176.4746 -45.828 -168.4291 74.543 77.896 -44.7051 -161.733 -167.7951 69.6039 -47.4241 -101.8933 75.9643 20.3015 -161.8409 141.542 -40.6004 16.7732 -166.1347 138.8271 -44.0808 -104.4908 72.6013 -3.8574 179.0671 178.2874 1.212 -178.6966 1.1744 -0.7891 179.0818 -178.1479 1.725 -0.9871 178.8858 0.1154 -179.8874 -179.757 0.2401 0.313 -179.7991 -179.5612 0.3267 0.1279 -179.7599 -179.8693 0.2429 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 198 198 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 33 33 33 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= 11325 NPrTT= 59130 LenC2= 10093 LenP2D= 33093. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 5.81D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Using GEDIIS/GDIIS optimizer. local minimum Step number 31 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00114 0.00210 0.00385 0.00585 0.00747 0.01099 0.01254 0.01497 0.01598 0.02086 0.02097 0.02104 0.02171 0.02179 0.02188 0.02468 0.03215 0.03364 0.04037 0.04308 0.04769 0.05063 0.05535 0.05719 0.05964 0.06521 0.07031 0.07703 0.07835 0.08006 0.08291 0.08809 0.09033 0.09118 0.09698 0.10835 0.11371 0.13438 0.15865 0.15995 0.15997 0.16001 0.16015 0.17956 0.18027 0.19937 0.21497 0.21782 0.21999 0.22622 0.23625 0.24284 0.25067 0.25304 0.25809 0.26696 0.27042 0.27668 0.28629 0.28775 0.30021 0.30817 0.31249 0.32515 0.33644 0.33916 0.34012 0.34141 0.34585 0.35000 0.35103 0.35124 0.35273 0.35285 0.39616 0.40004 0.41392 0.41725 0.43089 0.44434 0.45872 0.46041 0.46675 0.47282 0.47942 0.52004 0.53201 0.54391 0.54717 0.54894 0.55203 0.56615 1.14209 RFO step: Lambda=-8.26622334D-07. 1 2 3 0.00116429 0.00000280 0.00000000 0.00000257 0.00000075 0.00000075 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 2.68171 2.68144 2.63125 2.68600 2.64612 2.66415 2.71315 1.92910 2.86390 1.86865 2.99568 2.93487 2.94730 2.09475 2.97936 2.97407 2.92044 2.09122 2.07792 2.86428 2.07633 2.87713 2.09068 2.09812 2.68718 2.68128 2.67899 2.66204 2.07205 2.66497 2.07289 2.67607 2.06911 2.07024 1.89692 1.91634 2.03979 1.93519 1.85948 1.88556 1.86485 1.87086 2.00950 1.85698 1.84662 1.89955 1.95756 1.88767 1.90908 1.92519 1.94570 1.93573 1.88375 1.86387 1.90376 1.90787 1.79305 1.97579 1.93854 1.93558 1.99329 1.91343 1.89251 1.91716 1.89330 1.84827 2.11556 2.07243 2.09464 2.11162 2.09945 2.07157 1.84687 1.85491 1.93445 1.87627 1.95479 1.98825 1.85780 1.86167 1.97572 1.85927 1.97041 1.93150 2.10764 2.07906 2.09649 2.11450 2.07938 2.08931 2.08444 2.09840 2.10034 2.09358 2.09380 2.09581 0.02160 2.12737 -2.15063 -1.62996 0.53881 2.59523 -1.56499 2.63586 0.54788 0.60591 -1.47643 2.71878 2.63597 0.55363 -1.53435 -2.96185 1.18772 -0.87991 1.12549 -1.00813 -3.07576 -0.88250 -3.01612 1.19944 -1.03209 3.12287 0.93196 1.22405 -0.90418 -3.09509 -3.05510 1.09985 -1.09105 -1.28334 2.94164 0.80747 0.89179 -1.16642 2.98260 3.02271 0.96450 -1.16967 3.03747 -1.13350 0.94865 0.83321 2.94542 -1.25561 -1.26170 0.85052 2.93267 -0.82781 -2.98762 1.28530 1.29948 -0.86033 -2.87059 -2.94762 1.17575 -0.83450 -1.73404 1.37193 0.39189 -2.78533 2.58438 -0.59284 0.30270 -2.87498 2.46050 -0.71718 -1.80998 1.29552 -0.07876 3.09835 3.09891 -0.00716 -3.10048 0.03770 0.00592 -3.13909 -3.10304 0.03490 0.00329 3.14122 -0.00062 -3.13938 -3.13876 0.00566 0.00195 3.14121 -3.13596 0.00330 -0.00331 3.14062 3.13546 -0.00380 -0.00004 0.00008 0.00003 -0.00001 0.00002 0.00005 -0.00005 -0.00022 -0.00019 -0.00003 0.00012 -0.00007 0.00009 -0.00001 0.00014 -0.00004 0.00004 -0.00003 0.00003 0.00004 0.00002 0.00001 0.00000 0.00000 0.00002 0.00001 0.00002 0.00004 0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 -0.00025 0.00002 -0.00009 0.00006 0.00004 0.00002 0.00000 -0.00004 0.00008 -0.00007 -0.00004 -0.00002 -0.00010 0.00016 0.00000 -0.00002 -0.00001 0.00001 0.00001 0.00000 -0.00003 0.00004 -0.00001 -0.00001 0.00002 -0.00001 0.00002 -0.00001 0.00001 0.00001 -0.00003 0.00000 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00007 -0.00003 -0.00007 0.00002 0.00013 0.00002 -0.00004 -0.00002 -0.00003 0.00006 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00003 0.00010 -0.00003 -0.00004 -0.00004 0.00000 0.00005 -0.00008 0.00001 0.00007 -0.00006 0.00002 0.00008 -0.00005 0.00001 0.00000 0.00002 -0.00003 -0.00003 -0.00002 0.00001 0.00000 0.00002 0.00007 0.00005 0.00006 0.00002 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00004 0.00003 0.00001 0.00001 0.00001 -0.00002 -0.00002 0.00004 0.00004 -0.00002 0.00003 0.00003 -0.00005 0.00001 0.00001 0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00003 0.00001 0.00001 0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00002 0.00001 0.00000 -0.00001 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 0.00000 0.00004 -0.00006 0.00005 -0.00002 0.00003 -0.00004 -0.00013 -0.00011 0.00007 -0.00005 -0.00016 0.00006 0.00018 0.00004 -0.00009 0.00026 -0.00007 0.00001 -0.00003 0.00004 0.00003 -0.00001 0.00000 -0.00001 0.00003 0.00002 0.00002 0.00002 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00024 0.00009 -0.00063 0.00043 0.00019 0.00013 -0.00006 -0.00005 0.00019 -0.00059 0.00037 0.00018 -0.00013 -0.00005 0.00034 -0.00006 -0.00009 -0.00010 -0.00005 -0.00005 -0.00001 -0.00001 0.00016 0.00014 -0.00006 -0.00020 0.00003 -0.00008 0.00006 -0.00004 0.00003 0.00000 0.00003 0.00000 -0.00003 0.00004 -0.00005 0.00001 0.00014 0.00004 -0.00036 0.00029 -0.00014 0.00007 0.00000 0.00008 -0.00022 0.00000 0.00004 0.00011 0.00002 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00060 -0.00068 -0.00083 -0.00153 -0.00137 -0.00153 0.00016 0.00066 0.00068 0.00021 0.00071 0.00073 0.00048 0.00098 0.00100 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-0.00010 0.00006 0.00021 0.00006 0.00001 -0.00006 0.00003 -0.00002 -0.00001 -0.00001 -0.00001 0.00003 -0.00003 0.00001 0.00002 0.00317 0.00257 0.00277 -0.00664 -0.00679 -0.00666 -0.00101 0.00002 -0.00061 -0.00134 -0.00031 -0.00095 -0.00100 0.00003 -0.00061 -0.00119 -0.00120 -0.00093 -0.00086 -0.00087 -0.00060 -0.00107 -0.00108 -0.00080 0.00091 0.00084 0.00108 0.00020 0.00013 0.00037 0.00042 0.00034 0.00058 -0.00003 0.00033 0.00013 -0.00031 0.00004 -0.00015 0.00010 0.00045 0.00026 0.00036 0.00033 0.00039 -0.00011 -0.00013 -0.00008 -0.00039 -0.00042 -0.00036 0.00088 0.00086 0.00083 0.00075 0.00073 0.00070 0.00079 0.00077 0.00074 0.00138 0.00083 0.00081 0.00025 0.00075 0.00019 -0.00020 -0.00024 -0.00025 -0.00030 -0.00036 -0.00040 -0.00078 -0.00073 -0.00021 -0.00017 0.00071 0.00067 0.00016 0.00012 0.00006 0.00031 0.00002 0.00027 0.00000 0.00000 0.00004 0.00004 0.00014 0.00018 -0.00011 -0.00007 -0.00015 -0.00019 -0.00015 -0.00019 2.68171 2.68147 2.63141 2.68600 2.64618 2.66436 2.71324 1.92856 2.86338 1.86847 2.99575 2.93483 2.94748 2.09479 2.97932 2.97374 2.92049 2.09119 2.07792 2.86442 2.07640 2.87716 2.09070 2.09814 2.68726 2.68132 2.67905 2.66216 2.07210 2.66505 2.07292 2.67610 2.06913 2.07027 1.89580 1.91677 2.03916 1.93525 1.85982 1.88565 1.86496 1.87096 2.00976 1.85610 1.84668 1.89945 1.95771 1.88817 1.90964 1.92485 1.94549 1.93562 1.88378 1.86394 1.90305 1.90832 1.79348 1.97581 1.93863 1.93534 1.99338 1.91332 1.89270 1.91719 1.89311 1.84827 2.11559 2.07245 2.09458 2.11165 2.09940 2.07159 1.84705 1.85491 1.93388 1.87613 1.95447 1.98908 1.85796 1.86173 1.97536 1.85917 1.97046 1.93171 2.10769 2.07906 2.09642 2.11452 2.07936 2.08930 2.08442 2.09839 2.10037 2.09355 2.09381 2.09583 0.02477 2.12995 -2.14786 -1.63661 0.53202 2.58857 -1.56600 2.63588 0.54727 0.60457 -1.47674 2.71783 2.63496 0.55365 -1.53496 -2.96303 1.18652 -0.88084 1.12463 -1.00900 -3.07636 -0.88357 -3.01720 1.19863 -1.03118 3.12370 0.93304 1.22425 -0.90405 -3.09472 -3.05469 1.10019 -1.09047 -1.28337 2.94197 0.80760 0.89147 -1.16637 2.98244 3.02280 0.96496 -1.16941 3.03783 -1.13317 0.94904 0.83310 2.94529 -1.25568 -1.26209 0.85010 2.93231 -0.82694 -2.98676 1.28613 1.30023 -0.85960 -2.86989 -2.94683 1.17653 -0.83377 -1.73265 1.37275 0.39270 -2.78508 2.58513 -0.59265 0.30250 -2.87522 2.46025 -0.71748 -1.81034 1.29512 -0.07954 3.09762 3.09869 -0.00733 -3.09978 0.03837 0.00608 -3.13896 -3.10297 0.03521 0.00331 3.14149 -0.00062 -3.13938 -3.13873 0.00570 0.00210 3.14139 -3.13607 0.00323 -0.00345 3.14044 3.13530 -0.00399 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000250 0.000045 0.006476 0.001164 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.411727e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 2 3 4 5 6 7 7 8 8 9 9 9 9 10 10 11 11 11 12 12 13 13 13 14 14 15 18 18 19 19 20 20 21 16 16 16 17 17 17 10 29 12 31 10 11 12 22 16 17 13 23 24 14 25 15 26 27 15 18 19 20 28 21 30 21 32 33 1.4191 1.419 1.3924 1.4214 1.4003 1.4098 1.4357 1.0208 1.5155 0.9888 1.5852 1.5531 1.5596 1.1085 1.5766 1.5738 1.5454 1.1066 1.0996 1.5157 1.0987 1.5225 1.1063 1.1103 1.422 1.4189 1.4177 1.4087 1.0965 1.4102 1.0969 1.4161 1.0949 1.0955 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 10 12 10 10 10 11 11 12 7 7 7 9 9 16 9 9 9 13 13 23 8 8 8 9 9 14 11 11 11 15 15 26 12 12 15 13 13 14 1 1 1 2 2 3 4 4 4 5 5 6 14 14 20 15 15 21 18 18 21 19 19 20 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 29 31 11 12 22 12 22 22 9 16 17 16 17 17 13 23 24 23 24 24 9 14 25 14 25 25 15 26 27 26 27 27 15 18 18 14 19 19 2 3 10 3 10 10 5 6 10 6 10 10 20 28 28 21 30 30 21 32 32 20 33 33 108.6853 109.7981 116.8716 110.878 106.5401 108.0346 106.8483 107.1927 115.1359 106.3969 105.8033 108.8363 112.1602 108.1557 109.3823 110.3054 111.4805 110.9094 107.931 106.792 109.0774 109.3129 102.7344 113.2046 111.0703 110.9008 114.2068 109.6316 108.4329 109.8453 108.478 105.8983 121.2129 118.7417 120.0139 120.9867 120.2898 118.692 105.8181 106.2787 110.8357 107.5022 112.0012 113.9184 106.4444 106.6661 113.2007 106.5282 112.896 110.6666 120.7586 119.1212 120.1199 121.1517 119.1395 119.7085 119.4293 120.2296 120.3408 119.9531 119.9659 120.0809 -DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 29 29 29 31 31 31 11 11 11 12 12 12 22 22 22 10 10 10 12 12 12 22 22 22 10 10 10 11 11 11 22 22 22 7 7 7 9 9 9 17 17 17 7 7 7 9 9 9 16 16 16 9 9 9 23 23 23 24 24 24 8 8 9 9 25 25 11 11 26 26 27 27 12 12 18 18 12 12 15 15 13 13 14 14 14 14 28 28 15 15 30 30 18 18 32 7 7 7 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 10 10 10 12 12 12 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 9 16 17 9 14 25 7 16 17 7 16 17 7 16 17 13 23 24 13 23 24 13 23 24 8 14 25 8 14 25 8 14 25 1 2 3 1 2 3 1 2 3 4 5 6 4 5 6 4 5 6 15 26 27 15 26 27 15 26 27 15 18 15 18 15 18 14 19 14 19 14 19 13 19 13 19 20 28 20 28 21 30 21 30 21 32 21 32 20 33 20 33 19 33 19 1.2373 121.8895 -123.2219 -93.3899 30.8717 148.6955 -89.6672 151.0235 31.3913 34.716 -84.5933 155.7745 151.0297 31.7205 -87.9117 -169.7014 68.0511 -50.4152 64.4858 -57.7616 -176.228 -50.5636 -172.8111 68.7226 -59.1344 178.9272 53.3974 70.1327 -51.8057 -177.3355 -175.0446 63.017 -62.5128 -73.5301 168.5436 46.2647 51.0956 -66.8308 170.8903 173.1883 55.2619 -67.017 174.034 -64.945 54.3537 47.7394 168.7603 -71.941 -72.2899 48.731 168.0297 -47.4303 -171.1783 73.6424 74.4547 -49.2933 -164.4726 -168.8863 67.3657 -47.8136 -99.353 78.6056 22.4536 -159.5878 148.0742 -33.9672 17.3434 -164.7242 140.9764 -41.0913 -103.7042 74.2281 -4.5129 177.5224 177.5543 -0.4104 -177.6447 2.1599 0.3391 -179.8564 -177.7909 1.9995 0.1884 179.9788 -0.0353 -179.8732 -179.8379 0.3242 0.1119 179.9783 -179.6772 0.1891 -0.1894 179.9445 179.6483 -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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 302.12831919999985 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0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 302.12831919999985 AuxInfo=1/0/N:21,20,19,18,13,11,15,14,9,12,10,16,17,1,2,3,4,5,6,8,7/E:(12,13)(14,15,16,17,18,19)/CRV:1.3,2.3,3.3,4.3,7.3,8.3/rA:33FFFFFFOOCCCCCC3C3CCC3C3C3C3HHHHHHHHHHHH/rB:;;;;;;;;s7s9;s9;s8s9;s11;s12;s13s14;s1s2s3s10;s4s5s6s10;s14;s15;s18;s19s20;s9;s11;s11;s12;s13;s13;s18;s7;s19;s8;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.263859 0.000000 2.249526 2.267288 0.000000 4.338371 2.780205 3.804278 0.000000 4.234591 3.222247 2.680501 2.260061 0.000000 4.911599 4.282590 4.248755 2.270953 2.252000 0.000000 2.967120 3.673890 2.752726 3.685062 2.891573 2.754591 0.000000 3.805398 5.066487 4.863239 5.090939 5.190294 4.168419 2.549684 0.000000 2.869722 3.048458 3.831509 2.957144 3.861869 3.133694 2.551055 2.504870 0.000000 2.468025 2.485018 2.490890 2.501937 2.480404 2.455722 1.435739 2.988744 1.585244 0.000000 4.418332 4.220952 5.114435 3.050831 4.378301 2.882855 3.461326 3.037250 1.553065 2.674062 0.000000 2.948083 4.076209 4.464992 4.496550 5.054395 4.297812 2.875192 1.515511 1.559646 2.589929 2.518791 0.000000 5.187488 5.056685 6.302341 4.190067 5.815357 4.384127 4.824677 3.779602 2.528528 3.990439 1.545433 2.993081 0.000000 4.127493 5.114621 5.870810 5.428166 6.377790 5.378212 4.356806 2.472565 2.567639 3.958393 2.921426 1.515714 2.563077 0.000000 5.089358 5.542692 6.638509 5.324823 6.685911 5.405618 5.106316 3.416662 2.920969 4.484688 2.576036 2.559947 1.522511 1.421994 0.000000 1.419100 1.418958 1.392396 3.106630 2.858393 3.797079 2.413508 4.014717 2.571492 1.576607 3.947366 3.311102 5.001830 4.622911 5.314576 0.000000 3.814219 2.911647 3.048771 1.421370 1.400265 1.409806 2.401866 4.204262 2.621449 1.573811 2.982559 3.949758 4.420640 5.153111 5.337740 2.551256 0.000000 4.723985 6.087656 6.695941 6.763230 7.563955 6.686668 5.299844 3.189982 3.854289 5.091052 4.334449 2.525646 3.862384 1.418875 2.460438 5.533978 6.422590 0.000000 6.318302 6.797957 7.997638 6.608729 8.082544 6.737280 6.494312 4.598662 4.327794 5.897833 3.880490 3.845663 2.550506 2.442847 1.417660 6.657506 6.722710 2.812405 0.000000 6.030692 7.246999 8.043835 7.808910 8.817686 7.798102 6.647557 4.439860 5.006277 6.369908 5.215517 3.830496 4.372577 2.458055 2.850693 6.833202 7.608458 1.408692 2.447121 0.000000 6.723442 7.556124 8.619317 7.739142 9.043449 7.816559 7.158048 5.019944 5.194168 6.708106 5.028555 4.344823 3.854047 2.830180 2.463124 7.318024 7.734791 2.439294 1.410242 1.416116 0.000000 2.738089 2.526278 3.923274 2.955709 4.211680 3.847913 3.396878 3.445563 1.108495 2.177678 2.153770 2.164096 2.642877 2.810024 3.024747 2.542754 3.059915 4.007164 4.311337 5.050087 5.171890 0.000000 4.932427 5.002780 5.488286 3.683167 4.591884 2.747880 3.336300 2.660829 2.197605 3.003543 1.106626 2.736880 2.198568 3.192496 2.967319 4.474442 3.276351 4.506578 4.192145 5.392151 5.258888 3.080224 0.000000 4.871972 4.152522 5.183502 2.322219 3.967681 2.449414 3.837474 3.992585 2.207212 2.888498 1.099586 3.495888 2.154949 3.968942 3.487852 4.115180 2.605668 5.387735 4.689350 6.229753 5.935085 2.563080 1.771098 0.000000 2.214325 3.868964 4.043792 4.934014 5.221233 4.908839 2.963252 2.058672 2.207239 2.789710 3.491203 1.098747 3.965879 2.166308 3.412554 2.998241 4.325412 2.681631 4.576202 4.069366 4.843158 2.525733 3.767689 4.367390 0.000000 6.245783 6.031629 7.228517 4.776184 6.440006 4.737800 5.563275 4.432954 3.488065 4.834364 2.182022 3.917869 1.106341 3.384974 2.164645 5.977774 5.046275 4.571906 2.736730 4.869510 4.114190 3.702871 2.468823 2.535596 4.950529 0.000000 5.243505 4.765266 6.359024 4.027365 5.924708 4.776220 5.338548 4.617048 2.864252 4.264325 2.169370 3.573207 1.110277 3.161817 2.149948 5.020870 4.580369 4.384575 2.934586 4.818240 4.224399 2.540678 3.086592 2.391502 4.380189 1.769088 0.000000 4.433295 6.136998 6.444376 7.119764 7.626744 6.970248 5.173481 3.181007 4.188960 5.160921 4.943790 2.707229 4.735658 2.174796 3.447939 5.427564 6.622283 1.096482 3.908845 2.176438 3.436260 4.390842 5.056867 5.995968 2.462294 5.509981 5.252597 0.000000 3.315616 4.335969 3.642061 4.282480 3.818950 3.170742 1.020834 1.601572 2.480837 2.010609 3.244140 2.331610 4.469162 3.724679 4.547312 3.105266 3.104053 4.589431 5.877581 5.912293 6.457580 3.472214 2.922716 3.865244 2.570458 5.157549 5.149114 4.471332 0.000000 7.147193 7.353767 8.702364 6.869018 8.533339 7.070148 7.210562 5.453572 4.954413 6.523432 4.232611 4.729877 2.743262 3.435801 2.174267 7.346304 7.145232 3.909321 1.096924 3.439709 2.173775 4.885776 4.563669 4.853791 5.531945 2.562163 2.960943 5.005764 6.642737 0.000000 4.715235 5.802792 5.754174 5.477599 5.773983 4.399412 3.312911 0.988849 2.961592 3.676904 2.999543 2.071178 3.534755 2.481484 3.139089 4.855450 4.686151 3.197212 4.181498 4.233085 4.640936 3.908227 2.394936 3.992662 2.845576 3.976094 4.518576 3.408517 2.354375 4.963349 0.000000 6.683629 8.072536 8.769620 8.820762 9.733428 8.789717 7.446795 5.207827 5.976392 7.261891 6.278392 4.701173 5.467383 3.449779 3.945607 7.619820 8.572095 2.176321 3.441198 1.094923 2.184200 6.006733 6.417817 7.304723 4.769528 5.945537 5.887914 2.510182 6.689802 4.346207 5.034646 0.000000 7.773289 8.565019 9.695960 8.713634 10.097660 8.820816 8.247231 6.073645 6.257359 7.786980 6.002998 5.440257 4.724962 3.925686 3.451956 8.385045 8.773341 3.433921 2.175388 2.181911 1.095523 6.191171 6.219357 6.856780 5.918928 4.826621 5.014505 4.344957 7.534479 2.501065 5.637931 2.518314 0.000000 0.5871242 0.1975667 0.1776812 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= 228 228 228 228 230 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 11325 NPrTT= 59130 LenC2= 9997 LenP2D= 32577. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 6.12D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 230 230 230 230 230 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1250.29792120902 -1250.34589580745 -0.047974598421 -1250.66921238286 -0.323316575413 -1250.68547550754 -0.016263124679 -1250.68962784560 -0.004152338061 -1250.69001433870 -0.000386493098 -1250.69003600700 -0.000021668303 -1250.69003906614 -0.000003059144 -1250.68990713626 0.000131929882 -1250.68990765084 -0.000000514581 -1250.68990758940 0.000000061445 -1250.68990784424 -0.000000254839 -1250.68990785488 -0.000000010647 -1250.68990785523 -0.000000000347 -1250.68990785525 -0.000000000019 -1250.68990785528 -0.000000000030 -1250.68990786 16 1.247063173339e+03 -6.908330392868e+03 2.430084549499e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675772. IVT= 185692 IEndB= 185692 NGot= 939524096 MDV= 561337145 LenX= 561337145 LenY= 561281948 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.82675039e+00 -3.82167179e-01 6.79195480e-02 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 9 9 9 9 9 9 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.020444092 0.042796036 -0.017498970 0.003815521 0.000779379 0.052628070 -0.042854239 0.016874867 -0.011800733 0.002841901 -0.009916671 0.051207228 -0.044434873 0.004627112 -0.012293362 -0.007549644 -0.039887408 -0.023597895 -0.036717978 -0.022166196 -0.013643524 -0.010686906 0.032034331 -0.023241629 0.007168475 -0.012672050 0.013594267 0.025271127 0.007747560 -0.010478421 0.021169703 -0.011206199 0.005547957 0.018104303 -0.012720462 0.024058598 0.005857746 0.009528534 -0.002579279 -0.000200282 -0.005625864 0.006237552 0.000078518 -0.008315557 0.002055334 -0.007842234 -0.033101306 -0.004905733 0.007612334 0.027542991 -0.016983783 -0.002490026 0.006900964 0.000448420 0.003566789 -0.003110767 -0.000722211 0.004366997 0.013830322 -0.001101618 0.010916300 -0.009244443 0.002013914 0.001274156 0.000173962 0.006165798 -0.003338191 0.001876068 -0.005320730 -0.006783563 0.001520251 -0.002304987 -0.001811060 0.005101392 -0.004671807 0.002760640 -0.005611398 -0.001074175 -0.001498198 -0.004531057 0.006131641 -0.003844767 0.005406046 -0.000579600 0.017031714 0.013502564 -0.008887290 0.000032499 -0.006719369 0.000020974 0.007139448 -0.008701240 -0.009756614 0.004131297 0.004943153 0.000339724 0.006468402 -0.001655545 0.000992886 0.052628070 0.016069014 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1250.74237454633 -1250.74250966267 -0.000135116340 -1250.74250367666 0.000005986010 -1250.74251227263 -0.000008595970 -1250.74254810716 -0.000035834537 -1250.74254862979 -0.000000522622 -1250.74254859098 0.000000038805 -1250.74254895696 -0.000000365974 -1250.74254896982 -0.000000012866 -1250.74254897044 -0.000000000615 -1250.74254897058 -0.000000000145 -1250.74254897052 0.000000000066 -1250.74254897 12 1.245182761830e+03 -6.794395872772e+03 2.374517140666e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675772. IVT= 185692 IEndB= 185692 NGot= 939524096 MDV= 561337145 LenX= 561337145 LenY= 561281948 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -24.317431 -24.316077 -24.315964 -24.315520 -24.313706 -24.313099 -18.809255 -18.777555 -10.163989 -10.163835 -10.037621 -9.991759 -9.958118 -9.942334 -9.939700 -9.930447 -9.930000 -9.927859 -9.927763 -9.926918 -9.926469 -1.206897 -1.201274 -1.128102 -1.126551 -1.124094 -1.123039 -0.981352 -0.955772 -0.814786 -0.780915 -0.744424 -0.722580 -0.697897 -0.676996 -0.655745 -0.612795 -0.597731 -0.583743 -0.571636 -0.543186 -0.540927 -0.536484 -0.528443 -0.521328 -0.512281 -0.502354 -0.483498 -0.468002 -0.458028 -0.447956 -0.429668 -0.421478 -0.409500 -0.407801 -0.403902 -0.399558 -0.397582 -0.395446 -0.391375 -0.384426 -0.376707 -0.368543 -0.367493 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0.930672 0.950380 0.955082 0.970124 0.983564 0.990314 1.005498 1.019664 1.039327 1.055731 1.059843 1.078485 1.081851 1.091810 1.107573 1.115239 1.125604 1.140887 1.154437 1.174027 1.178963 1.191393 1.208713 1.222498 1.227714 1.244113 1.287140 1.291248 1.370409 1.451160 1.490461 1.500347 1.702714 1.764239 1.840243 1.845434 1.935529 1.961623 2.152892 2.171580 22.239001 22.323094 22.374296 22.498274 22.541626 22.556723 22.579707 22.620130 22.656611 22.659315 22.684476 22.714778 22.768527 41.481786 41.562008 52.908007 52.917405 52.966912 52.969421 53.029975 53.052745 37.166465 37.166539 37.166497 37.166205 37.165962 37.166007 29.117871 29.116153 15.964220 15.964575 15.958409 15.957904 15.957067 15.954450 15.953250 15.955715 15.954248 15.956373 15.955702 15.954347 15.956573 3.249764 3.325908 3.844504 3.853034 3.894547 3.896566 2.402182 2.597177 1.501592 1.629353 1.786690 1.638922 1.700552 1.637801 2.797917 2.034737 1.960504 1.830914 1.404945 2.038141 2.463236 2.270634 2.206787 2.488788 2.567240 1.795047 1.946544 1.231993 1.456828 1.448533 1.506003 1.521149 2.345399 2.503939 2.174416 2.592164 2.932363 2.362801 1.555739 2.531597 3.058810 2.626517 3.100742 2.698812 2.849916 2.899519 3.302783 2.953514 2.131747 1.873219 1.679552 1.319554 1.615611 1.594137 2.043035 2.148944 2.501168 1.385855 1.206467 1.531268 1.408607 3.049447 2.880864 1.908536 3.516688 3.589792 3.600970 2.068912 3.476701 1.384821 1.515932 1.703183 1.999550 1.358553 1.436716 1.224711 1.469622 2.157510 1.862452 1.724254 1.811893 1.794947 1.940234 1.634466 1.916571 1.812076 1.521955 1.526753 1.564123 1.888218 1.648813 2.132096 1.427336 2.103918 1.627778 1.571954 1.522908 1.508503 1.750710 1.776674 1.767901 1.894461 1.805935 1.754911 1.718061 2.152419 1.672975 1.590368 2.124050 1.717981 2.038058 1.917149 1.786501 1.981956 2.088910 1.884188 2.048082 2.140019 2.026851 1.919590 1.942090 2.120307 2.287802 2.193081 2.130994 1.803908 2.298934 2.237198 2.337359 2.986496 2.471221 2.460539 2.344193 2.739889 2.574419 2.448175 2.976045 2.748293 2.842813 2.332518 3.002457 3.036676 2.469492 3.093290 3.230874 3.095522 3.000275 3.043741 2.888592 2.962807 2.937732 3.069371 3.033808 3.024444 3.122505 3.097365 3.117863 3.172270 3.186067 3.270513 3.235886 3.164230 3.113437 3.047038 3.162940 3.146506 2.927860 3.051897 3.167937 3.084635 3.019978 3.418875 3.127750 2.989732 3.089858 3.217226 3.385180 3.395917 2.993085 3.134877 3.059757 3.017448 3.150329 3.459936 4.939161 5.390454 6.350698 6.180864 6.486348 6.433856 6.407325 6.511649 57.398320 57.400205 57.392777 57.414881 57.410574 57.403807 57.409770 57.404610 57.381684 57.399602 57.392951 57.393320 57.385314 105.846423 105.843612 135.438786 135.438062 135.430856 135.431326 135.435331 135.431303 1.245182761830D+03 PT9915.300S Thu May 4 19:17:40 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 F F F F F F O O C C C C C C C C C C C C C H H H H H H H H H H H H -0.119475 -0.120675 -0.104574 -0.124649 -0.108380 -0.120926 -0.402248 -0.446789 -0.221599 -0.070552 -0.505656 -0.279693 -0.587471 0.225234 0.301242 0.305516 0.346044 -0.394626 -0.390042 -0.252758 -0.244811 0.303577 0.250249 0.280359 0.283805 0.237986 0.236948 0.255028 0.389892 0.243315 0.361255 0.237901 0.236577 0.00000 -24.31310 -18.80925 -18.77756 -10.16399 -10.16383 -10.03762 -9.99176 -9.95812 -9.94233 -9.93970 -9.93045 -9.93000 -9.92786 -9.92776 -9.92692 -9.92647 -1.20690 -1.20127 -1.12810 -1.12655 -1.12409 -1.12304 -0.98135 -0.95577 -0.81479 -0.78092 -0.74442 -0.72258 -0.69790 -0.67700 -0.65575 -0.61280 -0.59773 -0.58374 -0.57164 -0.54319 -0.54093 -0.53648 -0.52844 -0.52133 -0.51228 -0.50235 -0.48350 -0.46800 -0.45803 -0.44796 -0.42967 -0.42148 -0.40950 -0.40780 -0.40390 -0.39956 -0.39758 -0.39545 -0.39137 -0.38443 -0.37671 -0.36854 -0.36749 -0.36580 -0.36280 -0.36014 -0.35626 -0.35305 -0.34874 -0.34767 -0.33663 -0.32608 -0.32013 -0.31045 -0.28999 -0.26823 -0.25497 -0.24831 -0.24227 -0.07238 -0.06174 -0.01674 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221 222 223 224 225 226 227 228 229 230 231 232 233 234 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -24.31743 -24.31608 -24.31596 -24.31552 -24.31371 -24.31310 -18.80925 -18.77756 -10.16399 -10.16383 -10.03762 -9.99176 -9.95812 -9.94233 -9.93970 -9.93045 -9.93000 -9.92786 -9.92776 -9.92692 -9.92647 -1.20690 -1.20127 -1.12810 -1.12655 -1.12409 -1.12304 -0.98135 -0.95577 -0.81479 -0.78092 -0.74442 -0.72258 -0.69790 -0.67700 -0.65575 -0.61280 -0.59773 -0.58374 -0.57164 -0.54319 -0.54093 -0.53648 -0.52844 -0.52133 -0.51228 -0.50235 -0.48350 -0.46800 -0.45803 -0.44796 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.13102 0.86124 1.03058 0.90986 1.27663 1.22889 1.40605 0.42610 0.39867 0.49401 1.13103 0.86122 1.03176 0.90995 1.40349 1.36256 1.14169 0.49662 0.47325 0.34448 1.13104 0.86119 1.03486 0.90583 1.16079 1.34701 1.40204 0.34518 0.45213 0.47601 1.13103 0.86122 1.03069 0.91358 1.40987 1.29841 1.19997 0.49704 0.43262 0.38524 1.13103 0.86120 1.03387 0.90768 1.10440 1.39776 1.40768 0.31496 0.47420 0.49148 1.13103 0.86122 1.03130 0.91331 1.40622 1.29585 1.20847 0.48686 0.42544 0.38468 1.13230 0.85943 0.94112 0.92183 1.19025 1.25828 1.00622 0.36771 0.47222 0.25956 1.13231 0.85953 0.93659 0.91982 1.21145 1.24235 0.99207 0.45736 0.45588 0.28938 1.17430 0.81401 0.71368 0.64219 0.81575 0.87850 0.92845 0.00582 0.00503 0.20363 1.17444 0.81381 0.73414 0.59263 0.90064 0.83276 0.78327 0.07287 0.06586 0.01338 1.17424 0.81416 0.71646 0.66791 0.88980 0.86675 0.91588 0.12245 0.12317 0.20817 1.17446 0.81378 0.73331 0.70227 0.90580 0.96773 0.66599 0.07965 0.25116 0.02489 1.17423 0.81414 0.71955 0.67070 0.86844 0.89742 0.91773 0.13458 0.17863 0.20691 1.17433 0.81384 0.74786 0.43863 0.88804 0.91356 0.80739 -0.10677 -0.15611 0.21880 1.17440 0.81384 0.75496 0.41361 0.91924 0.89971 0.76026 -0.11178 -0.11940 0.18389 1.17492 0.81367 0.81969 0.30014 0.70872 0.78282 0.77622 0.07975 0.09497 0.08210 1.17491 0.81366 0.81493 0.32939 0.77637 0.81224 0.68055 0.07519 0.09204 0.07748 1.17439 0.81400 0.75435 0.55619 0.92063 0.93198 0.75860 0.04044 0.19388 0.23457 1.17437 0.81402 0.75085 0.56119 0.91398 0.93213 0.77271 0.03776 0.18789 0.24295 1.17440 0.81414 0.75412 0.53683 0.92400 0.92048 0.76391 0.06794 0.06536 0.22710 1.17443 0.81413 0.75675 0.53716 0.93938 0.90780 0.75279 0.14187 -0.01828 0.22852 0.50936 0.21453 0.51287 0.25610 0.51452 0.21935 0.51474 0.17566 0.51172 0.24838 0.50903 0.25204 0.51477 0.23160 0.44299 0.16725 0.51551 0.24359 0.47716 0.14965 0.51502 0.24731 0.51527 0.24917 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 F F F F F F O O C C C C C C C C C C C C C H H H H H H H H H H H H -0.163052 -0.156059 -0.116071 -0.159666 -0.124268 -0.144378 -0.408920 -0.496738 -0.181355 0.016211 -0.498989 -0.319030 -0.582339 0.260445 0.311269 0.366996 0.353221 -0.379025 -0.387845 -0.248297 -0.234525 0.276110 0.231035 0.266132 0.309596 0.239902 0.238933 0.253630 0.389763 0.240897 0.373187 0.237673 0.235558 0.00000 2.95177257e+00 -7.84270602e-01 -9.07889992e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 7.5027 -1.9934 -0.2308 7.7664 -123.4938 -118.2297 -123.1985 0.5009 -2.0236 -0.0539 -1.8532 3.4110 -1.5578 0.5009 -2.0236 -0.0539 105.9718 1.4586 -8.1724 26.7749 2.6541 14.5903 0.7955 -5.8684 4.9466 -4.6658 -5013.4927 -1287.2926 -663.1369 32.5009 52.9150 1.8106 -32.7763 -14.5967 -16.4159 -1063.3202 -1078.3005 -352.4564 -28.1454 5.9846 -14.2562 0 -1250.742549 7.676E-9 5.805E-5 -1.3777899,2.5359755,-1.1581855,0.372382,-1.5044765,-0.0400741 C01 [X(C13H12F6O2)] 2.9517726 -0.7842706 -0.090789 @ -0.000043319 0.000000559 -0.000044535 -0.000019461 -0.000001630 0.000073539 -0.000015782 0.000072625 0.000049880 0.000035463 -0.000009561 -0.000021613 -0.000023071 -0.000012267 -0.000041535 0.000013059 -0.000057943 -0.000007143 0.000002006 0.000095317 -0.000112430 -0.000058470 -0.000083059 0.000185446 0.000012350 -0.000083607 0.000016082 -0.000017854 -0.000170902 -0.000033010 -0.000028461 0.000030994 0.000014580 0.000062242 0.000037181 -0.000254764 0.000019334 -0.000012029 -0.000000895 -0.000002944 0.000005524 0.000046209 -0.000000611 0.000008230 0.000012721 0.000066159 0.000152134 -0.000078215 0.000046276 0.000089838 -0.000023809 -0.000014180 -0.000018288 0.000000290 -0.000008788 -0.000014454 0.000018652 0.000030478 -0.000009169 -0.000014108 0.000015741 0.000003406 -0.000006751 0.000038990 0.000002993 -0.000007091 -0.000024398 0.000003852 0.000031732 -0.000041175 0.000006238 0.000027171 0.000053197 0.000022730 0.000014673 -0.000007659 0.000000254 -0.000004154 0.000019343 0.000003006 0.000015053 0.000003323 0.000003487 -0.000018537 -0.000148303 -0.000104335 0.000183815 0.000001045 -0.000011308 -0.000000396 0.000019312 0.000059877 -0.000000412 0.000007878 -0.000002129 -0.000014625 0.000008281 -0.000007564 -0.000005821 302.12831919999985 AuxInfo=1/0/N:21,20,19,18,13,11,15,14,9,12,10,16,17,1,2,3,4,5,6,8,7/E:(12,13)(14,15,16,17,18,19)/CRV:1.3,2.3,3.3,4.3,7.3,8.3/rA:33FFFFFFOOCCCCCC3C3CCC3C3C3C3HHHHHHHHHHHH/rB:;;;;;;;;s7s9;s9;s8s9;s11;s12;s13s14;s1s2s3s10;s4s5s6s10;s14;s15;s18;s19s20;s9;s11;s11;s12;s13;s13;s18;s7;s19;s8;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2123 CBGUSER 000036948 EM64L-G09RevD.01 4-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C13H12F6O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 302.12831919999985 0 1 AuxInfo=1/0/N:21,20,19,18,13,11,15,14,9,12,10,16,17,1,2,3,4,5,6,8,7/E:(12,13)(14,15,16,17,18,19)/CRV:1.3,2.3,3.3,4.3,7.3,8.3/rA:33FFFFFFOOCCCCCC3C3CCC3C3C3C3HHHHHHHHHHHH/rB:;;;;;;;;s7s9;s9;s8s9;s11;s12;s13s14;s1s2s3s10;s4s5s6s10;s14;s15;s18;s19s20;s9;s11;s11;s12;s13;s13;s18;s7;s19;s8;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5158.inp" -scrdir="/scratch/" chk=000036948-Freq.chk nprocshared=8 mem=31GB #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 000036948 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 19 19 19 19 19 19 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 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 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 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000380 0.000096 0.068174 0.021966 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.178127e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1923.9533976306 234 552 234 80 80 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 33 33 33 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 302.12831919999985 AuxInfo=1/0/N:21,20,19,18,13,11,15,14,9,12,10,16,17,1,2,3,4,5,6,8,7/E:(12,13)(14,15,16,17,18,19)/CRV:1.3,2.3,3.3,4.3,7.3,8.3/rA:33FFFFFFOOCCCCCC3C3CCC3C3C3C3HHHHHHHHHHHH/rB:;;;;;;;;s7s9;s9;s8s9;s11;s12;s13s14;s1s2s3s10;s4s5s6s10;s14;s15;s18;s19s20;s9;s11;s11;s12;s13;s13;s18;s7;s19;s8;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.263859 0.000000 2.249525 2.267287 0.000000 4.338371 2.780206 3.804278 0.000000 4.234591 3.222247 2.680502 2.260060 0.000000 4.911599 4.282590 4.248755 2.270953 2.251999 0.000000 2.967120 3.673890 2.752726 3.685062 2.891573 2.754592 0.000000 3.805398 5.066487 4.863239 5.090938 5.190294 4.168419 2.549684 0.000000 2.869723 3.048458 3.831509 2.957143 3.861869 3.133695 2.551056 2.504870 0.000000 2.468025 2.485018 2.490890 2.501937 2.480404 2.455722 1.435739 2.988744 1.585244 0.000000 4.418332 4.220952 5.114436 3.050830 4.378301 2.882856 3.461327 3.037251 1.553065 2.674063 0.000000 2.948083 4.076208 4.464992 4.496549 5.054395 4.297812 2.875192 1.515512 1.559646 2.589929 2.518791 0.000000 5.187488 5.056685 6.302341 4.190066 5.815357 4.384127 4.824678 3.779603 2.528528 3.990439 1.545433 2.993082 0.000000 4.127492 5.114620 5.870809 5.428165 6.377789 5.378212 4.356805 2.472565 2.567639 3.958393 2.921426 1.515714 2.563078 0.000000 5.089358 5.542692 6.638509 5.324822 6.685910 5.405618 5.106316 3.416662 2.920969 4.484688 2.576036 2.559948 1.522511 1.421995 0.000000 1.419101 1.418958 1.392396 3.106629 2.858392 3.797079 2.413507 4.014717 2.571492 1.576607 3.947366 3.311102 5.001830 4.622911 5.314576 0.000000 3.814220 2.911647 3.048771 1.421369 1.400264 1.409806 2.401867 4.204262 2.621450 1.573811 2.982559 3.949758 4.420641 5.153111 5.337740 2.551256 0.000000 4.723985 6.087655 6.695941 6.763230 7.563955 6.686668 5.299844 3.189983 3.854289 5.091053 4.334449 2.525646 3.862385 1.418875 2.460438 5.533978 6.422591 0.000000 6.318303 6.797956 7.997638 6.608729 8.082544 6.737281 6.494313 4.598662 4.327794 5.897834 3.880490 3.845664 2.550507 2.442848 1.417660 6.657506 6.722711 2.812405 0.000000 6.030692 7.246999 8.043835 7.808910 8.817686 7.798103 6.647557 4.439861 5.006278 6.369908 5.215518 3.830497 4.372578 2.458056 2.850693 6.833203 7.608459 1.408692 2.447121 0.000000 6.723442 7.556124 8.619316 7.739141 9.043449 7.816559 7.158049 5.019944 5.194168 6.708106 5.028554 4.344823 3.854047 2.830180 2.463124 7.318024 7.734791 2.439294 1.410241 1.416116 0.000000 2.738090 2.526278 3.923274 2.955709 4.211679 3.847914 3.396879 3.445564 1.108495 2.177679 2.153770 2.164096 2.642877 2.810025 3.024747 2.542754 3.059915 4.007165 4.311337 5.050087 5.171890 0.000000 4.932427 5.002779 5.488286 3.683166 4.591883 2.747880 3.336301 2.660829 2.197604 3.003543 1.106625 2.736880 2.198568 3.192496 2.967318 4.474442 3.276351 4.506578 4.192145 5.392151 5.258888 3.080224 0.000000 4.871973 4.152522 5.183502 2.322218 3.967680 2.449415 3.837476 3.992586 2.207212 2.888498 1.099586 3.495889 2.154949 3.968942 3.487853 4.115179 2.605668 5.387735 4.689351 6.229753 5.935085 2.563080 1.771099 0.000000 2.214325 3.868964 4.043792 4.934014 5.221233 4.908839 2.963252 2.058672 2.207239 2.789711 3.491204 1.098747 3.965880 2.166308 3.412554 2.998241 4.325412 2.681631 4.576202 4.069367 4.843158 2.525733 3.767689 4.367391 0.000000 6.245784 6.031629 7.228518 4.776184 6.440006 4.737801 5.563276 4.432955 3.488065 4.834364 2.182022 3.917870 1.106341 3.384975 2.164645 5.977774 5.046276 4.571906 2.736730 4.869510 4.114190 3.702871 2.468823 2.535596 4.950530 0.000000 5.243505 4.765265 6.359024 4.027365 5.924707 4.776221 5.338548 4.617048 2.864252 4.264325 2.169370 3.573207 1.110277 3.161818 2.149948 5.020869 4.580369 4.384574 2.934586 4.818240 4.224399 2.540678 3.086592 2.391502 4.380190 1.769087 0.000000 4.433296 6.136997 6.444376 7.119764 7.626744 6.970248 5.173481 3.181008 4.188960 5.160922 4.943790 2.707229 4.735658 2.174795 3.447938 5.427564 6.622284 1.096481 3.908844 2.176438 3.436260 4.390843 5.056866 5.995968 2.462294 5.509981 5.252597 0.000000 3.315616 4.335968 3.642061 4.282480 3.818950 3.170742 1.020835 1.601571 2.480837 2.010609 3.244140 2.331609 4.469162 3.724678 4.547311 3.105266 3.104054 4.589431 5.877580 5.912293 6.457579 3.472214 2.922715 3.865245 2.570458 5.157549 5.149113 4.471332 0.000000 7.147193 7.353766 8.702363 6.869018 8.533339 7.070149 7.210562 5.453573 4.954412 6.523433 4.232610 4.729877 2.743262 3.435801 2.174268 7.346304 7.145232 3.909321 1.096924 3.439709 2.173775 4.885776 4.563668 4.853791 5.531945 2.562163 2.960943 5.005764 6.642736 0.000000 4.715235 5.802792 5.754174 5.477598 5.773982 4.399413 3.312911 0.988849 2.961592 3.676904 2.999543 2.071178 3.534756 2.481484 3.139089 4.855450 4.686152 3.197212 4.181499 4.233086 4.640936 3.908227 2.394936 3.992663 2.845576 3.976095 4.518576 3.408517 2.354374 4.963349 0.000000 6.683630 8.072536 8.769620 8.820762 9.733428 8.789718 7.446796 5.207827 5.976392 7.261892 6.278392 4.701173 5.467383 3.449780 3.945607 7.619820 8.572096 2.176321 3.441198 1.094923 2.184200 6.006734 6.417817 7.304723 4.769528 5.945537 5.887914 2.510182 6.689802 4.346207 5.034647 0.000000 7.773289 8.565019 9.695960 8.713634 10.097659 8.820817 8.247232 6.073645 6.257359 7.786981 6.002998 5.440258 4.724963 3.925686 3.451956 8.385045 8.773342 3.433920 2.175387 2.181910 1.095523 6.191172 6.219356 6.856780 5.918928 4.826621 5.014505 4.344957 7.534478 2.501065 5.637931 2.518313 0.000000 C13H12F6O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 302.12831919999985 AuxInfo=1/0/N:21,20,19,18,13,11,15,14,9,12,10,16,17,1,2,3,4,5,6,8,7/E:(12,13)(14,15,16,17,18,19)/CRV:1.3,2.3,3.3,4.3,7.3,8.3/rA:33FFFFFFOOCCCCCC3C3CCC3C3C3C3HHHHHHHHHHHH/rB:;;;;;;;;s7s9;s9;s8s9;s11;s12;s13s14;s1s2s3s10;s4s5s6s10;s14;s15;s18;s19s20;s9;s11;s11;s12;s13;s13;s18;s7;s19;s8;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5871241 0.1975667 0.1776812 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= 11325 NPrTT= 59130 LenC2= 9997 LenP2D= 32577. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 6.12D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 230 230 230 230 230 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1250.34887962576 -1250.29448695782 0.054392667939 -1250.70528556520 -0.410798607375 -1250.73591837059 -0.030632805396 -1250.74117517235 -0.005256801756 -1250.74238093868 -0.001205766326 -1250.74242569458 -0.000044755904 -1250.74243086596 -0.000005171383 -1250.74255592128 -0.000125055318 -1250.74255608762 -0.000000166345 -1250.74255639810 -0.000000310475 -1250.74255671270 -0.000000314601 -1250.74255672813 -0.000000015431 -1250.74255672831 -0.000000000176 -1250.74255672843 -0.000000000125 -1250.74255672841 0.000000000020 -1250.74255673 16 1.245182867384e+03 -6.794395893076e+03 2.374517071333e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=384676624. IVT= 186544 IEndB= 186544 NGot= 4160749568 MDV= 3782561765 LenX= 3782561765 LenY= 3782506568 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= 27495 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 4160749000 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=384500041. 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.23D-14 1.00D-09 XBig12= 2.49D+02 8.41D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.23D-14 1.00D-09 XBig12= 5.97D+01 1.57D+00. 99 vectors produced by pass 2 Test12= 1.23D-14 1.00D-09 XBig12= 2.82D-01 5.49D-02. 99 vectors produced by pass 3 Test12= 1.23D-14 1.00D-09 XBig12= 2.08D-04 1.60D-03. 81 vectors produced by pass 4 Test12= 1.23D-14 1.00D-09 XBig12= 4.21D-08 1.44D-05. 13 vectors produced by pass 5 Test12= 1.23D-14 1.00D-09 XBig12= 3.73D-12 1.46D-07. 3 vectors produced by pass 6 Test12= 1.23D-14 1.00D-09 XBig12= 1.69D-15 4.37D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 493 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 143.32 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 187.176 -3.099 137.294 -9.243 -13.950 105.477 298.421 -1.855 261.890 -22.007 -40.407 198.545 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2074.100S Thu May 4 19:22:14 2017 -24.31744 -24.31607 -24.31595 -24.31552 -24.31372 -24.31309 -18.80925 -18.77757 -10.16398 -10.16384 -10.03763 -9.99176 -9.95812 -9.94234 -9.93970 -9.93045 -9.93000 -9.92784 -9.92777 -9.92692 -9.92645 -1.20690 -1.20127 -1.12811 -1.12655 -1.12409 -1.12304 -0.98135 -0.95577 -0.81478 -0.78092 -0.74442 -0.72258 -0.69790 -0.67699 -0.65575 -0.61279 -0.59773 -0.58375 -0.57163 -0.54319 -0.54092 -0.53648 -0.52844 -0.52133 -0.51228 -0.50235 -0.48350 -0.46801 -0.45803 -0.44795 -0.42967 -0.42148 -0.40950 -0.40780 -0.40390 -0.39956 -0.39758 -0.39544 -0.39137 -0.38443 -0.37671 -0.36855 -0.36750 -0.36581 -0.36281 -0.36014 -0.35626 -0.35305 -0.34874 -0.34767 -0.33663 -0.32608 -0.32013 -0.31045 -0.29000 -0.26823 -0.25497 -0.24831 -0.24227 -0.07239 -0.06174 -0.01672 0.00023 0.01342 0.02794 0.03406 0.03641 0.05291 0.05467 0.07392 0.08089 0.08702 0.09398 0.09861 0.11176 0.11556 0.12415 0.13469 0.13792 0.14234 0.15175 0.15630 0.16192 0.16880 0.17589 0.18355 0.18445 0.21288 0.21737 0.22079 0.23207 0.23365 0.24498 0.25087 0.25398 0.25539 0.27201 0.28995 0.29774 0.30560 0.31263 0.32288 0.32612 0.33050 0.33677 0.34942 0.35262 0.36153 0.36283 0.37767 0.38172 0.38253 0.40069 0.40488 0.40589 0.41245 0.42017 0.42834 0.44943 0.45858 0.47029 0.48250 0.50538 0.50859 0.52790 0.53124 0.55351 0.55944 0.59283 0.60347 0.60960 0.64366 0.65028 0.66819 0.69872 0.70800 0.72285 0.73146 0.74561 0.75550 0.77872 0.78122 0.79202 0.81751 0.83388 0.86353 0.87773 0.88426 0.89035 0.89810 0.91916 0.92584 0.93067 0.95037 0.95508 0.97012 0.98356 0.99031 1.00547 1.01966 1.03938 1.05573 1.05984 1.07847 1.08186 1.09180 1.10757 1.11525 1.12559 1.14089 1.15443 1.17399 1.17898 1.19141 1.20868 1.22248 1.22770 1.24410 1.28714 1.29124 1.37043 1.45115 1.49048 1.50035 1.70273 1.76422 1.84025 1.84543 1.93553 1.96163 2.15292 2.17158 22.23900 22.32309 22.37430 22.49827 22.54162 22.55672 22.57971 22.62013 22.65661 22.65932 22.68447 22.71478 22.76852 41.48179 41.56200 52.90801 52.91741 52.96691 52.96943 53.02998 53.05275 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 F F F F F F O O C C C C C C C C C C C C C H H H H H H H H H H H H -0.162976 -0.156089 -0.116019 -0.159759 -0.124287 -0.144386 -0.408750 -0.496744 -0.181159 0.015707 -0.499034 -0.319167 -0.581960 0.260628 0.311093 0.366913 0.353490 -0.379110 -0.387816 -0.248359 -0.234506 0.276178 0.230988 0.266058 0.309627 0.239831 0.238841 0.253624 0.389803 0.240913 0.373188 0.237681 0.235559 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 F F F F F F O O C C C C C C C C C C C C C -0.162976 -0.156089 -0.116019 -0.159759 -0.124287 -0.144386 -0.018947 -0.123557 0.095019 0.015707 -0.001987 -0.009541 -0.103287 0.260628 0.311093 0.366913 0.353490 -0.125486 -0.146903 -0.010678 0.001052 0.00000 2.94986553e+00 7.93726550e-01 -5.95080145e-02 1.87175570e+02 -3.09896424e+00 1.37293776e+02 -9.24297030e+00 -1.39504243e+01 1.05476997e+02 -6.0586 -0.0007 -0.0004 0.0007 2.0183 9.5178 26.3453 50.6148 54.4166 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.1383 50.6047 54.3286 79.9635 106.8330 124.1059 160.0638 161.7559 192.9136 218.3525 233.7218 237.4391 261.7224 272.7283 283.9082 300.3696 304.4562 313.2851 344.1366 368.8731 388.6415 416.7721 438.5901 460.8340 466.4955 479.1889 489.0878 529.0896 552.5907 556.8807 598.3717 624.7768 644.9008 653.1731 715.5213 729.0679 764.2258 773.6178 788.6202 837.4680 851.9840 865.3378 884.8142 893.4830 915.2754 959.1734 966.4206 981.9494 997.4955 1004.4679 1029.2277 1036.0524 1041.9211 1058.1196 1076.0118 1096.2581 1098.3894 1126.6414 1151.0884 1156.8041 1164.1696 1178.2814 1186.9670 1211.6892 1219.2067 1237.7115 1271.0776 1299.9693 1323.3078 1337.8673 1350.0972 1363.7318 1383.1468 1395.5979 1445.4673 1454.6046 1478.0974 1489.3758 1498.2913 1592.4151 1615.1105 2964.1403 3002.6320 3012.6898 3013.2108 3034.3325 3106.7511 3110.1912 3121.1495 3129.8627 3145.5796 3166.8152 3588.3536 6.1806 16.4093 6.1590 6.0667 7.4221 8.4516 12.4326 5.1356 4.9740 4.4468 4.8080 7.8653 6.7090 7.6701 9.1196 11.1471 9.5322 2.9580 1.3881 4.6628 3.3401 8.8971 2.9836 16.7890 13.9490 4.1948 14.1868 4.5405 9.5778 5.3976 4.3504 12.7127 5.3114 4.2818 3.8606 2.4503 4.8245 1.4782 2.1530 1.5778 5.7869 2.6411 1.5073 4.0440 2.8481 1.9674 2.1692 5.7095 1.3357 7.1020 3.0483 2.5463 3.0175 5.2374 6.1818 2.4168 4.6046 2.9629 1.9343 6.4471 2.1134 1.0635 1.5041 1.9942 1.8748 1.5088 1.3983 1.5224 1.4020 1.2570 1.2197 1.3382 2.7748 1.9920 2.3380 1.1295 1.1014 2.0515 1.3030 6.6846 6.3558 1.0658 1.0751 1.0750 1.0741 1.0921 1.0866 1.0946 1.0876 1.0890 1.0936 1.1004 1.0667 0.0025 0.0248 0.0107 0.0229 0.0499 0.0767 0.1877 0.0792 0.1091 0.1249 0.1547 0.2613 0.2708 0.3361 0.4331 0.5925 0.5206 0.1710 0.0969 0.3738 0.2972 0.9105 0.3381 2.1007 1.7885 0.5675 1.9994 0.7489 1.7231 0.9862 0.9177 2.9237 1.3015 1.0763 1.1645 0.7674 1.6601 0.5212 0.7889 0.6520 2.4749 1.1652 0.6953 1.9021 1.4058 1.0665 1.1937 3.2436 0.7830 4.2219 1.9025 1.6104 1.9300 3.4549 4.2170 1.7112 3.2730 2.2158 1.5101 5.0832 1.6876 0.8699 1.2486 1.7250 1.6420 1.3618 1.3311 1.5158 1.4465 1.3256 1.3098 1.4663 3.1277 2.2859 2.8781 1.4081 1.4178 2.6812 1.7235 9.9871 9.7684 5.5173 5.7109 5.7485 5.7461 5.9241 6.1795 6.2387 6.2424 6.2852 6.3754 6.5022 8.0926 0.2985 0.1215 0.6686 0.2488 0.7588 0.4803 1.2003 3.0217 2.3254 0.5121 1.2319 0.4483 2.1431 2.6521 11.0067 12.0161 1.4058 21.5150 65.6671 9.1064 5.6095 3.2752 8.8089 2.4948 7.0175 6.0358 0.7689 2.9549 5.6716 15.8275 27.4699 28.7944 2.7583 3.3658 13.8452 26.5071 4.0203 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