Gaussian 09 GINC-KIMIK2020 CBGUSER 000237231 EM64L-G09RevD.01 10-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 239.5902999999999 0 1 AuxInfo=1/0/N:16,17,8,10,6,14,15,12,7,5,11,13,9,1,4,3,2/CRV:1.3,2.3,6.3,7.3,11.3,12.3/rA:34ClOOOCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s2;s5;s3s5;s6;s2s3;s8;s9;s4s10;s1s11;s11;s13;s14;s15s16;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s12;s12;s14;s15;s16;s17;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27471.inp" -scrdir="/scratch/" chk=000237231.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000237231 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 16 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 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 2 2 3 3 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 10 10 11 11 12 12 13 14 14 15 15 16 16 17 13 5 9 7 9 12 34 6 7 18 8 19 20 21 22 10 23 24 11 25 12 26 27 13 14 28 29 15 16 30 17 31 17 32 33 1.7221 1.4571 1.4372 1.4478 1.4351 1.435 0.9757 1.5288 1.5438 1.1111 1.5336 1.1075 1.1096 1.1016 1.1018 1.5311 1.108 1.1106 1.5131 1.1091 1.5313 1.1091 1.1065 1.3999 1.4006 1.1039 1.1069 1.3971 1.3975 1.094 1.398 1.0896 1.3996 1.0886 1.0898 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A63 5 7 12 2 2 2 6 6 7 5 5 5 8 8 19 3 3 3 5 5 21 6 6 6 10 10 23 2 2 2 3 3 11 8 8 8 12 12 26 9 9 13 4 4 4 10 10 28 1 1 11 11 11 16 13 13 17 14 14 17 15 15 16 2 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 9 9 34 6 7 18 7 18 18 8 19 20 19 20 20 5 21 22 21 22 22 10 23 24 23 24 24 3 11 25 11 25 25 12 26 27 26 27 27 13 14 14 10 28 29 28 29 29 11 15 15 16 30 30 17 31 31 17 32 32 16 33 33 109.6758 108.7829 110.7462 109.7915 104.288 103.072 113.5156 112.2247 113.0562 111.1014 109.7365 109.7655 110.201 109.9666 105.9401 105.1359 104.3196 107.5024 114.2617 114.2664 110.4737 111.4543 109.9365 109.1814 110.0197 110.382 105.7048 105.379 111.6546 107.2001 111.9616 106.689 113.4615 111.1434 110.5244 110.3667 109.0892 110.1396 105.4183 120.4242 120.9798 118.5577 110.5259 109.0981 102.4244 112.3901 112.3941 109.5239 119.2259 118.932 121.8393 120.3428 118.9195 120.7375 118.8022 120.4269 120.7706 120.2109 119.8863 119.9024 120.2396 119.7189 120.0412 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 5 5 5 9 9 9 7 7 7 34 34 34 2 2 2 7 7 7 18 18 18 2 2 2 6 6 6 18 18 18 5 5 5 19 19 19 20 20 20 6 6 6 23 23 23 24 24 24 2 2 3 3 25 25 8 8 8 26 26 26 27 27 27 9 9 14 14 9 9 13 13 1 1 11 11 11 11 30 30 13 13 31 31 14 14 32 32 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 5 5 5 9 9 9 7 7 7 9 9 9 12 12 12 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 6 7 18 3 11 25 5 21 22 2 11 25 10 28 29 8 19 20 8 19 20 8 19 20 3 21 22 3 21 22 3 21 22 10 23 24 10 23 24 10 23 24 12 26 27 12 26 27 12 26 27 13 14 13 14 13 14 4 28 29 4 28 29 4 28 29 1 15 1 15 16 30 16 30 17 31 17 31 17 32 17 32 16 33 16 33 15 33 15 33 -110.4324 11.5209 129.8164 -23.6196 98.1517 -137.0059 -19.4675 -140.0227 102.654 26.7724 -94.7997 140.5158 -61.3068 62.7529 178.7566 -64.2557 173.6251 57.5876 179.4724 57.3532 -58.6843 49.7419 -72.3773 171.5853 4.7654 118.5285 -112.8602 124.229 -122.0079 6.6034 -106.461 7.3021 135.9134 175.5184 -62.2175 53.316 -62.6326 59.6314 175.165 53.7924 176.0565 -68.41 179.5787 58.3004 -57.9179 57.3626 -63.9157 179.866 -58.9139 179.8078 63.5895 -167.496 14.7879 -49.6066 132.6774 71.2283 -106.4877 -174.5283 63.3247 -60.7784 -52.413 -174.56 61.3369 62.8372 -59.3098 176.5871 0.5908 -178.8034 178.3614 -1.0327 178.56 -1.3171 0.8022 -179.0749 -178.831 0.9826 0.5649 -179.6215 -0.1267 -179.8987 179.7481 -0.0239 0.1397 179.9085 -179.6733 0.0955 -0.3543 179.8776 179.4177 -0.3504 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 198 204 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9870 NPrTT= 49235 LenC2= 8813 LenP2D= 28399. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 7.06D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00162 0.00317 0.00326 0.00353 0.00377 0.00483 0.00670 0.01196 0.01579 0.02093 0.02108 0.02113 0.02115 0.02122 0.02139 0.02244 0.02693 0.03448 0.03519 0.03542 0.03968 0.04366 0.04749 0.04810 0.04831 0.04863 0.05033 0.05662 0.05871 0.06443 0.08288 0.08319 0.08325 0.08399 0.09057 0.09588 0.10588 0.11025 0.11799 0.12121 0.12189 0.12202 0.13988 0.14985 0.15596 0.16000 0.16007 0.16017 0.16074 0.17314 0.20384 0.21144 0.21843 0.21917 0.21990 0.22040 0.22208 0.22312 0.23642 0.25501 0.26343 0.27187 0.28810 0.29345 0.29423 0.29647 0.30503 0.32244 0.32493 0.32563 0.32683 0.32695 0.32800 0.32884 0.32902 0.32944 0.33024 0.33269 0.33496 0.33567 0.34282 0.34843 0.34906 0.34988 0.35505 0.36278 0.39169 0.39581 0.40421 0.42004 0.43558 0.45606 0.45917 0.46913 0.51616 0.54610 RFO step: Lambda=-4.98235655D-08. 1 2 0.00120864 0.00000086 0.00000201 0.00000194 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 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 3.46094 2.83225 2.77627 2.79171 2.81063 2.78288 1.87202 2.89186 2.91009 2.09671 2.92022 2.09700 2.09516 2.07985 2.09682 2.91895 2.09722 2.09249 2.88184 2.08661 2.90976 2.09391 2.10051 2.67270 2.67769 2.10159 2.08516 2.65981 2.66704 2.06757 2.67134 2.06697 2.67091 2.06952 2.06964 1.88826 1.83969 1.89744 1.89996 1.78348 1.88491 2.02302 1.93535 1.92675 1.97471 1.89136 1.89733 1.91259 1.91820 1.86633 1.80067 1.85976 1.93903 1.99114 1.94186 1.92609 1.96471 1.90731 1.89729 1.90896 1.92450 1.85794 1.86210 1.92823 1.93500 1.94802 1.83811 1.94883 1.96361 1.92538 1.90733 1.89360 1.90867 1.86244 2.11686 2.11816 2.04812 1.96763 1.93468 1.81699 1.92337 1.92951 1.88769 2.09457 2.05011 2.13851 2.11682 2.05227 2.11372 2.07620 2.09578 2.11120 2.09346 2.09358 2.09610 2.09308 2.08564 2.10443 -2.55400 -0.40541 1.62657 0.02689 2.14742 -1.96572 -0.63250 -2.73476 1.44976 0.38529 -1.72264 2.44275 -1.06583 1.09964 3.12550 -1.10611 3.05240 1.02996 -3.10368 1.05484 -0.96760 0.96513 -1.15954 3.10121 0.63276 2.64271 -1.44753 2.69576 -1.57748 0.61546 -1.36875 0.64120 2.83414 3.10379 -1.05468 0.96641 -1.06668 1.05803 3.07912 0.97939 3.10411 -1.15799 3.12664 1.00951 -1.03292 1.00287 -1.11426 3.12649 -1.03455 3.13150 1.08907 2.86663 -0.28484 -1.34769 1.78403 0.70453 -2.44694 -3.11236 0.99913 -1.08671 -0.97719 3.13431 1.04847 1.04796 -1.12373 3.07362 -0.02699 3.11427 3.12409 -0.01783 -3.11246 0.05833 0.01963 -3.09276 -3.13699 0.00231 0.00493 -3.13896 -0.00881 -3.14063 3.10256 -0.02926 0.00670 3.14020 -3.13259 0.00091 -0.00478 -3.13819 3.12703 -0.00638 -0.00008 0.00002 -0.00004 0.00001 0.00005 -0.00004 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00005 0.00001 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00002 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00003 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 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 -0.00012 -0.00006 -0.00014 -0.00006 -0.00003 -0.00004 -0.00006 0.00000 0.00004 0.00001 0.00001 -0.00001 0.00003 -0.00002 0.00003 -0.00002 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00011 0.00000 -0.00001 0.00000 0.00002 0.00003 0.00000 0.00004 -0.00001 -0.00001 0.00001 0.00001 0.00007 -0.00001 0.00010 0.00002 0.00004 -0.00001 0.00001 -0.00003 -0.00002 -0.00001 0.00009 0.00000 -0.00004 -0.00001 -0.00003 0.00002 0.00003 0.00002 0.00010 -0.00012 -0.00005 0.00001 0.00000 -0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00003 0.00003 -0.00012 0.00009 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00002 -0.00004 -0.00005 0.00002 0.00003 0.00005 0.00000 -0.00003 -0.00004 -0.00002 0.00004 -0.00002 0.00006 -0.00004 -0.00002 0.00008 -0.00006 0.00000 0.00000 0.00000 0.00002 0.00003 -0.00005 0.00001 0.00007 -0.00009 0.00041 0.00045 0.00044 -0.00044 -0.00057 -0.00056 0.00004 -0.00009 -0.00007 0.00025 0.00030 0.00033 0.00020 0.00018 0.00021 -0.00012 -0.00013 -0.00015 -0.00019 -0.00020 -0.00021 -0.00014 -0.00015 -0.00017 -0.00031 -0.00020 -0.00029 -0.00025 -0.00015 -0.00023 -0.00030 -0.00020 -0.00029 -0.00022 -0.00023 -0.00024 -0.00014 -0.00015 -0.00016 -0.00020 -0.00021 -0.00022 0.00011 0.00010 0.00013 0.00011 0.00010 0.00013 0.00012 0.00011 0.00014 0.00077 0.00067 0.00069 0.00060 0.00072 0.00063 0.00027 0.00026 0.00025 0.00029 0.00029 0.00027 0.00025 0.00025 0.00023 -0.00021 -0.00022 -0.00012 -0.00013 0.00020 0.00023 0.00010 0.00014 0.00004 0.00004 0.00005 0.00005 0.00000 0.00001 -0.00003 -0.00002 0.00007 -0.00001 0.00007 -0.00001 -0.00009 -0.00001 -0.00010 -0.00003 -0.00021 0.00001 -0.00015 0.00000 0.00015 -0.00009 0.00004 -0.00004 0.00007 -0.00001 0.00001 0.00000 -0.00003 0.00001 0.00000 0.00000 0.00001 0.00000 0.00011 0.00002 0.00004 0.00001 0.00001 0.00000 -0.00012 0.00002 0.00000 -0.00004 0.00003 -0.00001 -0.00002 0.00003 -0.00003 -0.00001 -0.00001 0.00005 -0.00004 -0.00009 0.00002 0.00002 -0.00007 0.00003 0.00002 -0.00002 -0.00001 -0.00003 -0.00001 0.00004 0.00000 0.00001 0.00004 -0.00005 -0.00002 -0.00002 0.00002 0.00003 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0.00004 0.00007 0.00026 0.00010 0.00023 0.00069 0.00068 0.00071 -0.00022 -0.00025 -0.00026 -0.00034 -0.00037 -0.00038 -0.00031 -0.00034 -0.00035 -0.00045 -0.00039 -0.00044 -0.00034 -0.00029 -0.00033 -0.00037 -0.00031 -0.00035 -0.00003 -0.00005 -0.00002 0.00003 0.00001 0.00004 0.00001 -0.00001 0.00002 0.00024 0.00023 0.00026 0.00026 0.00026 0.00029 0.00024 0.00023 0.00026 0.00153 0.00181 0.00160 0.00188 0.00141 0.00169 0.00034 0.00034 0.00035 0.00033 0.00034 0.00035 0.00032 0.00032 0.00033 -0.00014 0.00012 -0.00041 -0.00015 -0.00008 -0.00021 0.00019 0.00006 0.00028 0.00024 0.00003 -0.00002 -0.00011 -0.00003 0.00003 0.00011 0.00006 0.00004 0.00010 0.00008 -0.00002 0.00000 -0.00010 -0.00007 3.46060 2.83220 2.77598 2.79166 2.81075 2.78275 1.87201 2.89182 2.91019 2.09671 2.92024 2.09699 2.09516 2.07984 2.09684 2.91892 2.09723 2.09250 2.88194 2.08661 2.90979 2.09393 2.10052 2.67280 2.67758 2.10160 2.08517 2.65978 2.66710 2.06757 2.67136 2.06699 2.67087 2.06952 2.06963 1.88839 1.83965 1.89745 1.89999 1.78354 1.88482 2.02307 1.93533 1.92671 1.97469 1.89142 1.89732 1.91259 1.91818 1.86632 1.80074 1.85975 1.93903 1.99122 1.94176 1.92608 1.96469 1.90730 1.89730 1.90897 1.92449 1.85796 1.86214 1.92840 1.93499 1.94789 1.83802 1.94883 1.96363 1.92536 1.90734 1.89361 1.90868 1.86242 2.11676 2.11818 2.04821 1.96766 1.93467 1.81701 1.92335 1.92947 1.88771 2.09457 2.05023 2.13838 2.11681 2.05232 2.11369 2.07627 2.09576 2.11115 2.09344 2.09361 2.09609 2.09308 2.08567 2.10440 -2.55349 -0.40480 1.62713 0.02635 2.14685 -1.96617 -0.63235 -2.73472 1.44983 0.38555 -1.72254 2.44298 -1.06514 1.10032 3.12621 -1.10633 3.05216 1.02971 -3.10402 1.05447 -0.96798 0.96482 -1.15988 3.10086 0.63231 2.64231 -1.44797 2.69542 -1.57777 0.61513 -1.36911 0.64089 2.83379 3.10376 -1.05473 0.96639 -1.06665 1.05804 3.07916 0.97940 3.10409 -1.15798 3.12688 1.00974 -1.03266 1.00314 -1.11400 3.12678 -1.03431 3.13173 1.08933 2.86815 -0.28303 -1.34609 1.78591 0.70594 -2.44525 -3.11203 0.99947 -1.08635 -0.97686 3.13464 1.04882 1.04828 -1.12341 3.07395 -0.02714 3.11439 3.12368 -0.01798 -3.11254 0.05812 0.01983 -3.09270 -3.13671 0.00255 0.00495 -3.13897 -0.00892 -3.14066 3.10259 -0.02915 0.00676 3.14023 -3.13248 0.00099 -0.00480 -3.13818 3.12693 -0.00645 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000083 0.000011 0.006387 0.001209 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.655323e-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 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 2 2 3 3 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 10 10 11 11 12 12 13 14 14 15 15 16 16 17 13 5 9 7 9 12 34 6 7 18 8 19 20 21 22 10 23 24 11 25 12 26 27 13 14 28 29 15 16 30 17 31 17 32 33 1.8314 1.4988 1.4691 1.4773 1.4873 1.4726 0.9906 1.5303 1.54 1.1095 1.5453 1.1097 1.1087 1.1006 1.1096 1.5446 1.1098 1.1073 1.525 1.1042 1.5398 1.1081 1.1115 1.4143 1.417 1.1121 1.1034 1.4075 1.4113 1.0941 1.4136 1.0938 1.4134 1.0951 1.0952 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 A63 5 7 12 2 2 2 6 6 7 5 5 5 8 8 19 3 3 3 5 5 21 6 6 6 10 10 23 2 2 2 3 3 11 8 8 8 12 12 26 9 9 13 4 4 4 10 10 28 1 1 11 11 11 16 13 13 17 14 14 17 15 15 16 2 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 9 9 34 6 7 18 7 18 18 8 19 20 19 20 20 5 21 22 21 22 22 10 23 24 23 24 24 3 11 25 11 25 25 12 26 27 26 27 27 13 14 14 10 28 29 28 29 29 11 15 15 16 30 30 17 31 31 17 32 32 16 33 33 108.1892 105.4065 108.7151 108.8595 102.1857 107.9973 115.9108 110.8872 110.3944 113.1425 108.3672 108.709 109.5834 109.9048 106.9327 103.1709 106.5566 111.0981 114.0841 111.2606 110.3569 112.5697 109.2807 108.7066 109.3756 110.2655 106.4521 106.6903 110.4796 110.8672 111.6132 105.3158 111.6597 112.5067 110.316 109.282 108.4952 109.3589 106.7099 121.2873 121.3614 117.3489 112.7367 110.849 104.1061 110.201 110.5529 108.1568 120.0098 117.4628 122.5274 121.2849 117.5864 121.107 118.9574 120.0796 120.9628 119.9466 119.9532 120.0978 119.9249 119.4983 120.5752 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 9 5 5 5 9 9 9 7 7 7 34 34 34 2 2 2 7 7 7 18 18 18 2 2 2 6 6 6 18 18 18 5 5 5 19 19 19 20 20 20 6 6 6 23 23 23 24 24 24 2 2 3 3 25 25 8 8 8 26 26 26 27 27 27 9 9 14 14 9 9 13 13 1 1 11 11 11 11 30 30 13 13 31 31 14 14 32 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 5 5 5 9 9 9 7 7 7 9 9 9 12 12 12 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 6 7 18 3 11 25 5 21 22 2 11 25 10 28 29 8 19 20 8 19 20 8 19 20 3 21 22 3 21 22 3 21 22 10 23 24 10 23 24 10 23 24 12 26 27 12 26 27 12 26 27 13 14 13 14 13 14 4 28 29 4 28 29 4 28 29 1 15 1 15 16 30 16 30 17 31 17 31 17 32 17 32 16 33 16 33 15 33 15 -146.3332 -23.2286 93.1954 1.5406 123.0382 -112.6272 -36.2396 -156.6904 83.065 22.0756 -98.7 139.9592 -61.0678 63.0045 179.0779 -63.3757 174.8897 59.0125 -177.8276 60.4377 -55.4394 55.2978 -66.4368 177.6861 36.2546 151.4159 -82.9376 154.4556 -90.3831 35.2634 -78.4235 36.7378 162.3843 177.8343 -60.4287 55.3711 -61.1163 60.6207 176.4205 56.1151 177.8521 -66.3481 179.1434 57.8406 -59.182 57.4603 -63.8425 179.1349 -59.2754 179.4218 62.3992 164.2456 -16.3202 -77.2171 102.2171 40.3664 -140.1994 -178.3254 57.246 -62.2637 -55.9889 179.5825 60.0728 60.0438 -64.3849 176.1054 -1.5466 178.4344 178.9973 -1.0217 -178.3307 3.3421 1.125 -177.2022 -179.7364 0.1325 0.2822 -179.8489 -0.5046 -179.9446 177.7637 -1.6763 0.3837 179.92 -179.484 0.0523 -0.2738 -179.805 179.1654 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.5902999999999 AuxInfo=1/0/N:16,17,8,10,6,14,15,12,7,5,11,13,9,1,4,3,2/CRV:1.3,2.3,6.3,7.3,11.3,12.3/rA:34ClOOOCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s2;s5;s3s5;s6;s2s3;s8;s9;s4s10;s1s11;s11;s13;s14;s15s16;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s12;s12;s14;s15;s16;s17;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.426806 0.000000 2.813340 2.284512 0.000000 10.075390 6.592789 8.359958 0.000000 4.949837 1.457051 2.376311 6.279474 0.000000 5.715286 2.443102 3.540180 4.968504 1.528809 0.000000 4.039232 2.369977 1.447802 7.537440 1.543849 2.569865 0.000000 6.870977 2.974818 4.731919 3.789085 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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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 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|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 0.74382 1.22404 0.97456 1.00933 1.09165 0.91832 1.79612 1.79105 1.80180 0.22743 0.22759 0.22737 0.84448 0.78210 0.91161 0.77865 0.67667 0.94384 1.13232 0.85938 0.94175 0.90229 0.97944 1.31247 1.14839 0.18223 0.46150 0.35047 1.13236 0.85934 0.94777 0.88917 1.12232 1.18766 1.12501 0.34222 0.34967 0.27015 1.13229 0.85955 0.94425 0.88820 1.15275 1.04408 1.26526 0.41810 0.25280 0.47057 1.17445 0.81398 0.74838 0.54127 0.88541 0.88868 0.77821 0.08749 0.10237 0.06643 1.17428 0.81414 0.72629 0.62843 0.89521 0.88937 0.88802 0.12041 0.13574 0.16993 1.17439 0.81411 0.74900 0.61880 0.74148 0.97289 0.89155 0.06440 0.20542 0.12891 1.17426 0.81424 0.72174 0.61952 0.88808 0.88696 0.89459 0.10445 0.12016 0.14515 1.17452 0.81388 0.76216 0.56360 0.76740 0.85532 0.88503 0.08167 0.08232 0.16263 1.17428 0.81420 0.72664 0.60816 0.89143 0.88638 0.89188 0.09438 0.15079 0.15825 1.17432 0.81388 0.75835 0.32672 0.89389 0.91572 0.81243 -0.20926 -0.07917 0.11185 1.17440 0.81422 0.74549 0.59750 0.88360 0.82802 0.87951 0.15405 0.15217 0.11715 1.17435 0.81382 0.74592 0.69241 0.88609 0.86078 0.85665 0.06684 0.03480 0.22784 1.17437 0.81397 0.75452 0.54039 0.92473 0.91285 0.78875 0.21232 -0.00340 0.23182 1.17436 0.81405 0.75404 0.50274 0.92595 0.90065 0.80370 0.17406 -0.03140 0.21276 1.17437 0.81413 0.75398 0.51026 0.90248 0.93268 0.79233 0.05784 0.11127 0.19652 1.17440 0.81414 0.75722 0.52054 0.89762 0.93437 0.78606 0.01582 0.11974 0.20160 0.51614 0.24663 0.51264 0.26716 0.51165 0.25568 0.51599 0.25442 0.51777 0.26420 0.51374 0.28519 0.51110 0.27014 0.51380 0.22020 0.51087 0.27235 0.51490 0.29490 0.51918 0.29071 0.51576 0.26795 0.51270 0.21370 0.51411 0.22846 0.51893 0.24577 0.51786 0.24546 0.49764 0.17171 -0.0931 1.3589 1.0481 1.7187 -130.0228 -99.9488 -108.8609 -13.9471 -1.5986 -0.6783 -17.0786 12.9954 4.0833 -13.9471 -1.5986 -0.6783 -152.1847 62.8272 -23.8798 13.7578 -24.1947 -16.0652 3.3575 6.5131 5.2393 -12.6604 -6598.8671 -1724.0770 -364.8581 -865.9181 -70.6065 -357.1171 15.8512 74.9164 -5.4606 -1265.0145 -958.4982 -375.6881 35.1194 24.1766 -100.8418 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.5902999999999 AuxInfo=1/0/N:16,17,8,10,6,14,15,12,7,5,11,13,9,1,4,3,2/CRV:1.3,2.3,6.3,7.3,11.3,12.3/rA:34ClOOOCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s2;s5;s3s5;s6;s2s3;s8;s9;s4s10;s1s11;s11;s13;s14;s15s16;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s12;s12;s14;s15;s16;s17;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.564259 0.000000 3.456585 2.371836 0.000000 11.215950 6.723665 8.698095 0.000000 5.452988 1.498761 2.364454 6.408531 0.000000 6.752573 2.463922 3.743675 5.078143 1.530308 0.000000 4.865573 2.364763 1.477310 7.679308 1.539955 2.602468 0.000000 7.578217 3.016605 4.877716 3.879026 2.566840 1.545315 3.971236 0.000000 3.135319 1.469138 1.487324 8.174088 2.404022 3.663617 2.358397 4.456193 0.000000 8.924816 4.406889 6.226229 2.508457 3.940978 2.570250 5.171413 1.544643 5.828102 0.000000 2.818790 2.460030 2.491721 8.663536 3.519943 4.431989 3.257354 5.248957 1.525003 6.410777 0.000000 9.906338 5.390741 7.423043 1.472635 5.131392 3.944160 6.502236 2.564704 6.856805 1.539778 7.461613 0.000000 1.831448 3.774828 3.242603 10.050232 4.802867 5.814571 4.311477 6.649743 2.562462 7.822636 1.414331 8.848327 0.000000 4.120533 2.805458 3.461473 7.957994 3.784716 4.207660 3.702514 4.956132 2.565669 5.842297 1.416975 6.905935 2.418578 0.000000 2.777209 4.920744 4.512458 10.744830 5.957917 6.779742 5.426696 7.606684 3.870250 8.625807 2.474309 9.645756 1.407510 2.823121 0.000000 4.631154 4.210058 4.669461 8.792551 5.159112 5.443728 4.946461 6.160205 3.867138 6.855341 2.465092 7.877846 2.800181 1.411334 2.447326 0.000000 4.100482 5.090469 5.098759 10.169155 6.100589 6.616713 5.686948 7.390846 4.377527 8.195178 2.852766 9.207321 2.430232 2.445620 1.413614 1.413385 0.000000 5.803185 2.122484 2.769918 6.603894 1.109530 2.187148 2.189376 2.798886 2.918321 4.255265 4.278255 5.260947 5.459172 4.742182 6.720105 6.142911 7.006434 0.000000 7.461667 3.418597 4.204548 5.220854 2.154863 1.109683 2.847033 2.183787 4.459590 2.826215 5.282598 4.248025 6.615057 5.098472 7.585299 6.287043 7.437215 2.547352 0.000000 6.684325 2.683200 3.916396 5.205342 2.158596 1.108713 2.814045 2.187204 3.739209 2.791344 4.119535 4.235900 5.495024 3.584659 6.274726 4.666518 5.920266 3.091612 1.782497 0.000000 5.470537 3.325077 2.078571 8.151813 2.228474 3.160164 1.100611 4.525198 3.275116 5.671699 4.255237 7.010633 5.171224 4.773113 6.300133 5.970312 6.640832 2.461803 3.033686 3.540706 0.000000 5.130748 2.818607 2.143303 7.658107 2.200418 2.730739 1.109589 4.213916 2.816120 5.180682 3.203386 6.610634 4.253478 3.297473 5.142536 4.369012 5.183939 3.102395 2.952258 2.506886 1.814436 0.000000 7.895864 3.428221 5.120210 4.153899 2.817581 2.179961 4.273854 1.109802 4.809340 2.180600 5.838826 2.789033 7.195497 5.766027 8.272227 7.047477 8.203045 2.594461 2.516179 3.099567 4.637958 4.747743 0.000000 7.100653 2.622289 4.829991 4.194475 2.768076 2.170647 4.213835 1.107300 4.083224 2.190180 4.762774 2.816188 6.130643 4.456490 7.050363 5.634570 6.833863 3.064838 3.089591 2.549199 4.949428 4.464951 1.775907 0.000000 2.777773 2.129146 2.073389 8.757490 3.106872 4.463306 3.193774 5.043533 1.104186 6.498044 2.188123 7.372396 2.781558 3.399103 4.158302 4.595609 4.899194 3.279523 5.253864 4.691947 3.931832 3.827593 5.219592 4.573883 0.000000 9.499653 5.026272 6.544190 2.721413 4.251858 2.810744 5.324851 2.191388 6.384111 1.108051 7.038821 2.163600 8.449516 6.511741 9.279050 7.532501 8.866471 4.493211 2.612983 3.110385 5.634543 5.313796 2.548605 3.109168 7.096581 0.000000 8.849524 4.511810 6.323079 2.767589 4.220439 2.806600 5.283095 2.180681 5.855647 1.111541 6.175636 2.177414 7.563755 5.387478 8.209636 6.232343 7.619288 4.779301 3.176929 2.569184 5.901496 5.071996 3.096998 2.537325 6.632767 1.780888 0.000000 9.568922 5.198746 7.414588 2.138038 5.253126 4.247424 6.676828 2.799944 6.641635 2.188687 7.153792 1.112113 8.491435 6.585292 9.242109 7.504761 8.797123 5.418598 4.794913 4.459149 7.313733 6.801408 3.109851 2.594593 7.076392 3.092572 2.548957 0.000000 10.215226 5.691890 7.636524 2.044075 5.309744 4.267210 6.732342 2.841473 7.151743 2.186645 7.944277 1.103422 9.323928 7.557371 10.233794 8.634136 9.919729 5.207975 4.446187 4.798748 7.119355 6.996635 2.613896 3.202826 7.561141 2.506130 3.098240 1.794192 0.000000 4.971885 2.385425 3.603022 6.877580 3.215130 3.319786 3.452776 3.978381 2.738357 4.769320 2.154246 5.851400 3.402121 1.094113 3.916557 2.187348 3.444432 4.225461 4.253722 2.627227 4.535365 3.038537 4.870454 3.521984 3.662427 5.454130 4.293428 5.579468 6.536535 0.000000 2.881380 5.893649 5.271674 11.827633 6.919823 7.818687 6.304731 8.658022 4.734833 9.707820 3.457305 10.715646 2.172716 3.916783 1.093793 3.445007 2.187618 7.621345 8.600814 7.342195 7.101183 6.060138 9.285356 8.091306 4.864623 10.356963 9.302751 10.291799 11.285102 5.010015 0.000000 5.726212 4.826941 5.520956 8.495904 5.677334 5.676579 5.570452 6.299332 4.740460 6.754540 3.452851 7.736716 3.895275 2.175921 3.440513 1.095143 2.179318 6.712073 6.488838 4.766463 6.587874 4.874089 7.281186 5.800065 5.529596 7.429595 5.987626 7.367598 8.592785 2.523572 4.353655 0.000000 4.950202 6.154640 6.157218 10.896240 7.148070 7.577233 6.709517 8.330479 5.472672 9.031381 3.947954 10.017850 3.422431 3.441876 2.173115 2.184470 1.095204 8.077874 8.378741 6.808825 7.642597 6.131057 9.187530 7.765131 5.974332 9.704490 8.372650 9.584378 10.786938 4.357740 2.515672 2.519681 0.000000 11.171680 6.788689 8.771740 0.990632 6.572508 5.193438 7.759385 4.136301 8.198396 2.701668 8.516429 2.021429 9.879646 7.671253 10.457512 8.373419 9.767706 6.922580 5.406247 5.107769 8.310916 7.606597 4.638248 4.355057 8.852534 3.014049 2.542693 2.419731 2.876562 6.594997 11.541843 7.969422 10.422330 0.000000 0.7783217 0.1620789 0.1437142 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= 205 205 205 205 205 MxSgAt= 34 MxSgA2= 34. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9870 NPrTT= 49235 LenC2= 8513 LenP2D= 27135. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 7.85D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 200 200 200 201 201 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1189.91632178295 -1189.99019838407 -0.073876601118 -1190.20874323392 -0.218544849846 -1190.21388086366 -0.005137629748 -1190.23224717473 -0.018366311064 -1190.23294795822 -0.000700783492 -1190.23298584090 -0.000037882676 -1190.23299129354 -0.000005452640 -1190.23333897117 -0.000347677636 -1190.23333925366 -0.000000282487 -1190.23333930938 -0.000000055717 -1190.23333948761 -0.000000178236 -1190.23333949413 -0.000000006521 -1190.23333949446 -0.000000000327 -1190.23333949452 -0.000000000059 -1190.23333949446 0.000000000056 -1190.23333949 16 1.186276416804e+03 -5.490965961757e+03 1.767824537790e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882017. IVT= 155994 IEndB= 155994 NGot= 939524096 MDV= 684473772 LenX= 684473772 LenY= 684428387 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.66112090e-02 5.34623274e-01 4.12365353e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 17 8 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 1 1 1 1 1 -0.036920880 -0.032423940 0.004774364 0.004845787 0.007895208 -0.024737547 -0.017727431 -0.017485675 -0.001305432 0.024417735 0.011686529 0.008680069 0.008933652 -0.004957693 0.007989730 0.003026982 -0.002532065 0.001315204 -0.001035848 -0.008782606 0.006000105 -0.003457719 0.001406037 0.000206280 -0.001922383 -0.000280227 -0.009811648 0.003561434 -0.005155876 -0.003885417 0.002264441 -0.001552424 -0.003368238 0.001947738 -0.003612916 0.002241860 0.013780016 0.020845716 -0.002448273 0.008649617 0.001326641 -0.003869191 -0.005209865 0.003092990 0.003287940 0.006089474 0.008622528 -0.000774770 -0.003045917 0.009865090 0.003159483 0.001521677 0.000997398 0.008326403 0.001699750 -0.001848131 0.000194429 -0.000524774 -0.002629684 -0.001115951 0.005296029 0.000393135 0.003875631 0.007369883 0.001984463 0.004388595 0.001073483 -0.000611338 0.000932943 0.000126517 -0.000211836 0.001521513 -0.001948453 0.004299933 0.002149502 0.001863953 -0.000617214 -0.001947668 -0.002430760 0.002650951 -0.001680004 -0.005338483 -0.004433615 -0.005841442 -0.006436214 -0.002822208 -0.001950687 -0.000881106 -0.000760384 -0.001025704 -0.003056835 -0.000482823 0.001100491 0.002650849 0.003752883 -0.000500482 -0.001603894 0.003331590 0.001229610 -0.007578457 0.009049561 0.002888300 0.036920880 0.008085317 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1190.25359073091 -1190.25360069209 -0.000009961183 -1190.25360035985 0.000000332248 -1190.25360085499 -0.000000495143 -1190.25360085875 -0.000000003758 -1190.25360086283 -0.000000004080 -1190.25360086299 -0.000000000166 -1190.25360086301 -0.000000000015 -1190.25360086 8 1.185354796203e+03 -5.366105549369e+03 1.705935971061e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882017. IVT= 155994 IEndB= 155994 NGot= 939524096 MDV= 684473772 LenX= 684473772 LenY= 684428387 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.704094 -18.778603 -18.778061 -18.756519 -10.006549 -9.972836 -9.965896 -9.955982 -9.942363 -9.932460 -9.925084 -9.924055 -9.920227 -9.919729 -9.912223 -9.902850 -9.900638 -9.183089 -7.008790 -6.995250 -6.994714 -0.990817 -0.921817 -0.903498 -0.815075 -0.762966 -0.748141 -0.718046 -0.692833 -0.674285 -0.650823 -0.600304 -0.585371 -0.560492 -0.541910 -0.538061 -0.528467 -0.479750 -0.466878 -0.453360 -0.447640 -0.431726 -0.424345 -0.417981 -0.400996 -0.396779 -0.389178 -0.388276 -0.379595 -0.364162 -0.357953 -0.348461 -0.345107 -0.333453 -0.323499 -0.323145 -0.307817 -0.303315 -0.294001 -0.291087 -0.281955 -0.270858 -0.268631 -0.243383 -0.229072 -0.222447 -0.218477 -0.215119 -0.059129 -0.051600 -0.018564 0.036951 0.042872 0.047487 0.071711 0.076406 0.080240 0.100079 0.105011 0.111428 0.119646 0.120617 0.122495 0.130505 0.135726 0.138735 0.144304 0.153248 0.156729 0.158766 0.166235 0.170424 0.186660 0.194789 0.197917 0.206033 0.210968 0.213240 0.221167 0.226724 0.234356 0.242532 0.252280 0.258502 0.264659 0.270325 0.288252 0.291443 0.300700 0.316312 0.318233 0.324841 0.333490 0.336069 0.341722 0.343020 0.352714 0.357807 0.360794 0.368020 0.371440 0.385350 0.390331 0.396058 0.402969 0.413136 0.417155 0.424084 0.438177 0.452007 0.457665 0.462120 0.465815 0.480383 0.490297 0.510251 0.527427 0.528687 0.544778 0.590309 0.600821 0.602427 0.621149 0.627370 0.675169 0.680591 0.691524 0.711573 0.737908 0.765097 0.774466 0.799492 0.818074 0.831388 0.840116 0.854954 0.879851 0.903875 0.913816 0.920041 0.931095 0.960314 0.967626 0.979494 0.987502 1.008062 1.010352 1.017607 1.024788 1.028150 1.050088 1.058699 1.081657 1.104946 1.120920 1.135036 1.140917 1.163190 1.171961 1.189680 1.217440 1.249847 1.269013 1.305209 1.334234 1.343525 1.453211 1.497492 1.641422 1.695821 1.828755 5.883209 5.913092 5.934104 8.847696 22.273471 22.445662 22.506767 22.525327 22.554221 22.569100 22.579659 22.602867 22.645244 22.652855 22.665778 22.681589 22.770403 41.484868 41.512171 41.563655 217.754141 137.016850 29.117126 29.117346 29.119155 15.959744 15.955596 15.958962 15.957305 15.960067 15.953754 15.954741 15.956115 15.954510 15.955660 15.956879 15.958126 15.957362 21.398179 20.479236 20.497321 20.497678 2.251245 2.544609 2.771650 1.855959 2.306607 1.464031 1.532915 1.631239 1.992975 1.620545 1.688506 1.671979 1.519996 1.546005 1.636477 1.356808 1.200022 1.296931 1.284965 1.430712 1.421886 1.197770 1.483927 1.441216 1.322629 1.427943 1.476610 1.362979 1.342340 1.574420 1.267223 1.288763 1.538620 1.346968 1.529800 1.293753 1.675028 1.513309 1.644310 2.252339 2.352279 1.976763 1.320089 1.882421 1.995468 2.218291 2.244368 1.547141 1.482626 2.681181 1.689861 1.864672 2.054256 1.364307 1.414361 1.332552 1.208794 1.449481 1.347278 1.873695 1.510194 1.261332 1.549972 1.364683 1.508020 1.383326 1.293023 1.244870 1.365447 1.424161 1.419085 1.329842 1.252306 1.783982 1.548530 1.462225 1.499402 1.241246 1.483263 1.510991 1.431326 1.325704 1.260932 1.663074 1.824163 1.410897 1.375381 1.764223 1.336898 1.864789 1.701262 1.576704 1.894937 1.800809 1.914020 1.772182 1.807699 1.865716 1.756069 1.796121 1.726171 1.720265 1.760178 1.850244 1.934043 1.933944 2.165168 2.076548 2.272120 2.002848 2.100635 2.211189 2.025056 2.011903 1.922717 2.082426 1.830751 2.289841 2.040478 2.708281 1.919208 2.670064 1.960034 2.435846 2.782988 2.839766 2.672544 2.767721 2.664902 2.621640 2.687887 2.823870 2.744509 2.923389 3.118948 2.802397 2.919120 2.911563 2.956309 2.930339 2.954182 3.048055 2.782269 2.758878 2.922090 3.065562 2.957747 2.818031 2.967653 2.946157 2.932988 2.794974 2.790512 2.626176 2.591462 2.640097 2.957486 2.713884 2.702723 2.753574 3.133086 3.037604 3.024277 2.973594 2.896698 2.960680 3.107836 4.643130 5.070130 5.235478 16.517102 16.580198 16.512235 34.880861 57.408175 57.413646 57.407142 57.409076 57.403276 57.400748 57.397891 57.393392 57.388854 57.392690 57.381329 57.388931 57.383283 105.851564 105.845011 105.845561 561.970528 1.185354796203D+03 PT3227.300S 2018-01-10T08:26:42.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 Cl O 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 H H H H H 0.029578 -0.270252 -0.225671 -0.427856 -0.086689 -0.441820 -0.360950 -0.369156 -0.148514 -0.396370 0.481273 -0.346110 -0.359506 -0.350298 -0.230908 -0.245866 -0.221494 0.237230 0.220203 0.232671 0.229597 0.218036 0.201079 0.218761 0.265997 0.216780 0.190195 0.190106 0.216287 0.273595 0.257436 0.235303 0.236682 0.330650 0.00000 -9.97284 -9.96590 -9.95598 -9.94236 -9.93246 -9.92508 -9.92405 -9.92023 -9.91973 -9.91222 -9.90285 -9.90064 -9.18309 -7.00879 -6.99525 -6.99471 -0.99082 -0.92182 -0.90350 -0.81507 -0.76297 -0.74814 -0.71805 -0.69283 -0.67429 -0.65082 -0.60030 -0.58537 -0.56049 -0.54191 -0.53806 -0.52847 -0.47975 -0.46688 -0.45336 -0.44764 -0.43173 -0.42434 -0.41798 -0.40100 -0.39678 -0.38918 -0.38828 -0.37960 -0.36416 -0.35795 -0.34846 -0.34511 -0.33345 -0.32350 -0.32314 -0.30782 -0.30331 -0.29400 -0.29109 -0.28196 -0.27086 -0.26863 -0.24338 -0.22907 -0.22245 -0.21848 -0.21512 -0.05913 -0.05160 -0.01856 0.03695 0.04287 0.04749 0.07171 0.07641 0.08024 0.10008 0.10501 0.11143 0.11965 0.12062 0.12249 0.13050 0.13573 0.13873 0.14430 0.15325 0.15673 0.15877 0.16623 0.17042 0.18666 0.19479 0.19792 0.20603 0.21097 0.21324 0.22117 0.22672 0.23436 0.24253 0.25228 0.25850 0.26466 0.27032 0.28825 0.29144 0.30070 0.31631 0.31823 0.32484 0.33349 0.33607 0.34172 0.34302 0.35271 0.35781 0.36079 0.36802 0.37144 0.38535 0.39033 0.39606 0.40297 0.41314 0.41716 0.42408 0.43818 0.45201 0.45766 0.46212 0.46582 0.48038 0.49030 0.51025 0.52743 0.52869 0.54478 0.59031 0.60082 0.60243 0.62115 0.62737 0.67517 0.68059 0.69152 0.71157 0.73791 0.76510 0.77447 0.79949 0.81807 0.83139 0.84012 0.85495 0.87985 0.90387 0.91382 0.92004 0.93110 0.96031 0.96763 0.97949 0.98750 1.00806 1.01035 1.01761 1.02479 1.02815 1.05009 1.05870 1.08166 1.10495 1.12092 1.13504 1.14092 1.16319 1.17196 1.18968 1.21744 1.24985 1.26901 1.30521 1.33423 1.34353 1.45321 1.49749 1.64142 1.69582 1.82876 5.88321 5.91309 5.93410 8.84770 22.27347 22.44566 22.50677 22.52533 22.55422 22.56910 22.57966 22.60287 22.64524 22.65285 22.66578 22.68159 22.77040 41.48487 41.51217 41.56366 217.75414 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 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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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 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|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 0.74384 1.22401 0.97478 1.00989 1.08971 0.92825 1.79882 1.78961 1.79900 0.22756 0.22835 0.22798 0.87389 0.75565 0.87145 0.88233 0.71517 0.91091 1.13242 0.85930 0.94426 0.93570 0.95842 1.21451 1.22871 0.20347 0.41443 0.41962 1.13248 0.85924 0.95595 0.90954 1.13572 1.16146 1.08831 0.36990 0.35118 0.27016 1.13238 0.85947 0.94880 0.90539 1.10799 1.06652 1.25580 0.41288 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0.75764 0.52964 0.92234 0.89934 0.77851 0.02005 0.11785 0.20746 0.51616 0.26422 0.51080 0.28195 0.51153 0.29178 0.51363 0.24815 0.51315 0.28551 0.51265 0.29677 0.51113 0.25987 0.51440 0.23397 0.51166 0.27374 0.51292 0.30044 0.51487 0.29777 0.51680 0.26598 0.51133 0.22613 0.51136 0.23176 0.51520 0.25370 0.51477 0.24957 0.49143 0.17898 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 Cl O 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 H H H H H -0.051201 -0.310837 -0.233944 -0.436803 -0.029835 -0.408210 -0.360969 -0.357046 -0.132884 -0.395093 0.536441 -0.332236 -0.304811 -0.357378 -0.226020 -0.233678 -0.221421 0.219620 0.207252 0.196691 0.238215 0.201339 0.190581 0.229003 0.251632 0.214597 0.186641 0.187366 0.217219 0.262538 0.256880 0.231101 0.235659 0.329590 0.00000 -2.20584481e-02 7.20111988e-01 8.02451455e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0561 1.8303 2.0396 2.7411 -131.4011 -100.5928 -108.5236 -13.4776 1.9563 2.4797 -17.8953 12.9130 4.9823 -13.4776 1.9563 2.4797 -217.4981 64.8065 20.1816 39.2697 18.1505 25.3826 24.1643 3.5184 22.6835 0.3465 -9321.2309 -1394.8162 -471.7513 -701.0613 -27.5073 -212.3708 -16.4534 -94.6632 -59.3056 -1379.3745 -1353.8626 -309.1889 74.6217 -17.6431 -67.5998 0 -1190.2536009 9.109E-9 2.535E-5 -13.3047006,9.600516,3.7041847,-10.0202469,1.4544585,1.8435598 C01 [X(C13H17Cl1O3)] -0.0220584 0.720112 0.8024515 @ 0.000048736 0.000062687 0.000021573 -0.000045897 -0.000003575 -0.000016121 -0.000025969 -0.000057099 0.000008386 -0.000016626 -0.000021647 -0.000019342 0.000024091 0.000016899 0.000017962 -0.000003606 -0.000006203 -0.000004401 0.000014100 -0.000013508 0.000009437 0.000002177 0.000005368 -0.000009108 0.000071045 0.000057289 -0.000057480 -0.000010012 0.000001361 0.000012914 0.000010435 0.000070806 0.000062162 0.000032123 0.000033300 0.000017987 -0.000073948 -0.000095309 -0.000037727 -0.000009995 -0.000051853 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AuxInfo=1/0/N:16,17,8,10,6,14,15,12,7,5,11,13,9,1,4,3,2/CRV:1.3,2.3,6.3,7.3,11.3,12.3/rA:34ClOOOCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s2;s5;s3s5;s6;s2s3;s8;s9;s4s10;s1s11;s11;s13;s14;s15s16;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s12;s12;s14;s15;s16;s17;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000237231 EM64L-G09RevD.01 10-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C13H17ClO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 239.5902999999999 0 1 AuxInfo=1/0/N:16,17,8,10,6,14,15,12,7,5,11,13,9,1,4,3,2/CRV:1.3,2.3,6.3,7.3,11.3,12.3/rA:34ClOOOCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s2;s5;s3s5;s6;s2s3;s8;s9;s4s10;s1s11;s11;s13;s14;s15s16;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s12;s12;s14;s15;s16;s17;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28230.inp" -scrdir="/scratch/" chk=000237231-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000237231 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 16 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 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000392 0.000107 0.100267 0.029300 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.225098e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1284.5612084055 212 488 212 68 68 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.5902999999999 AuxInfo=1/0/N:16,17,8,10,6,14,15,12,7,5,11,13,9,1,4,3,2/CRV:1.3,2.3,6.3,7.3,11.3,12.3/rA:34ClOOOCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s2;s5;s3s5;s6;s2s3;s8;s9;s4s10;s1s11;s11;s13;s14;s15s16;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s12;s12;s14;s15;s16;s17;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.564259 0.000000 3.456585 2.371836 0.000000 11.215950 6.723665 8.698095 0.000000 5.452987 1.498762 2.364454 6.408531 0.000000 6.752572 2.463922 3.743675 5.078143 1.530308 0.000000 4.865573 2.364764 1.477310 7.679308 1.539954 2.602468 0.000000 7.578216 3.016605 4.877715 3.879026 2.566841 1.545315 3.971235 0.000000 3.135319 1.469138 1.487324 8.174088 2.404022 3.663617 2.358397 4.456193 0.000000 8.924815 4.406889 6.226229 2.508457 3.940978 2.570249 5.171413 1.544643 5.828102 0.000000 2.818790 2.460029 2.491721 8.663536 3.519942 4.431988 3.257354 5.248957 1.525002 6.410776 0.000000 9.906338 5.390741 7.423042 1.472635 5.131392 3.944159 6.502236 2.564704 6.856805 1.539779 7.461612 0.000000 1.831447 3.774828 3.242603 10.050232 4.802867 5.814571 4.311477 6.649743 2.562462 7.822636 1.414332 8.848327 0.000000 4.120532 2.805457 3.461474 7.957994 3.784716 4.207660 3.702515 4.956131 2.565669 5.842296 1.416975 6.905935 2.418579 0.000000 2.777209 4.920744 4.512458 10.744831 5.957918 6.779742 5.426697 7.606684 3.870251 8.625807 2.474310 9.645756 1.407510 2.823121 0.000000 4.631153 4.210057 4.669462 8.792552 5.159112 5.443728 4.946461 6.160205 3.867138 6.855341 2.465092 7.877845 2.800181 1.411334 2.447325 0.000000 4.100481 5.090468 5.098758 10.169154 6.100589 6.616712 5.686948 7.390845 4.377527 8.195177 2.852765 9.207321 2.430232 2.445620 1.413613 1.413384 0.000000 5.803184 2.122484 2.769918 6.603895 1.109530 2.187149 2.189375 2.798886 2.918320 4.255265 4.278254 5.260947 5.459171 4.742182 6.720105 6.142911 7.006433 0.000000 7.461666 3.418597 4.204548 5.220854 2.154863 1.109682 2.847032 2.183787 4.459590 2.826214 5.282597 4.248025 6.615056 5.098472 7.585299 6.287043 7.437214 2.547353 0.000000 6.684324 2.683200 3.916396 5.205343 2.158596 1.108712 2.814044 2.187204 3.739209 2.791344 4.119534 4.235900 5.495024 3.584658 6.274726 4.666518 5.920265 3.091611 1.782497 0.000000 5.470537 3.325078 2.078571 8.151813 2.228474 3.160165 1.100611 4.525198 3.275117 5.671699 4.255237 7.010633 5.171225 4.773114 6.300134 5.970312 6.640832 2.461803 3.033686 3.540706 0.000000 5.130747 2.818607 2.143303 7.658108 2.200419 2.730739 1.109589 4.213916 2.816120 5.180682 3.203385 6.610634 4.253478 3.297473 5.142536 4.369012 5.183938 3.102395 2.952258 2.506885 1.814437 0.000000 7.895865 3.428221 5.120211 4.153898 2.817581 2.179961 4.273854 1.109802 4.809340 2.180600 5.838826 2.789033 7.195498 5.766027 8.272228 7.047477 8.203045 2.594462 2.516179 3.099567 4.637959 4.747744 0.000000 7.100653 2.622288 4.829990 4.194475 2.768076 2.170646 4.213834 1.107300 4.083224 2.190180 4.762774 2.816188 6.130643 4.456489 7.050363 5.634569 6.833863 3.064837 3.089591 2.549199 4.949428 4.464951 1.775907 0.000000 2.777773 2.129146 2.073388 8.757490 3.106872 4.463306 3.193773 5.043533 1.104185 6.498043 2.188123 7.372396 2.781559 3.399104 4.158303 4.595610 4.899194 3.279522 5.253864 4.691947 3.931832 3.827593 5.219592 4.573882 0.000000 9.499652 5.026272 6.544190 2.721413 4.251858 2.810744 5.324851 2.191389 6.384111 1.108051 7.038820 2.163600 8.449516 6.511741 9.279051 7.532501 8.866471 4.493211 2.612983 3.110385 5.634543 5.313796 2.548604 3.109169 7.096580 0.000000 8.849523 4.511809 6.323078 2.767589 4.220439 2.806599 5.283094 2.180681 5.855646 1.111541 6.175635 2.177414 7.563754 5.387477 8.209635 6.232343 7.619288 4.779301 3.176928 2.569183 5.901495 5.071995 3.096997 2.537325 6.632767 1.780888 0.000000 9.568921 5.198745 7.414587 2.138038 5.253126 4.247424 6.676828 2.799943 6.641634 2.188687 7.153791 1.112112 8.491435 6.585291 9.242109 7.504761 8.797123 5.418597 4.794912 4.459149 7.313733 6.801408 3.109850 2.594593 7.076392 3.092572 2.548956 0.000000 10.215226 5.691890 7.636524 2.044075 5.309745 4.267210 6.732342 2.841473 7.151743 2.186645 7.944276 1.103422 9.323928 7.557371 10.233795 8.634136 9.919728 5.207975 4.446188 4.798749 7.119355 6.996636 2.613896 3.202826 7.561140 2.506130 3.098240 1.794192 0.000000 4.971885 2.385424 3.603022 6.877580 3.215130 3.319786 3.452776 3.978381 2.738357 4.769320 2.154245 5.851400 3.402121 1.094113 3.916557 2.187348 3.444431 4.225460 4.253722 2.627227 4.535365 3.038536 4.870455 3.521984 3.662427 5.454130 4.293428 5.579468 6.536536 0.000000 2.881380 5.893649 5.271674 11.827633 6.919823 7.818687 6.304732 8.658022 4.734833 9.707820 3.457306 10.715646 2.172717 3.916784 1.093794 3.445007 2.187618 7.621345 8.600814 7.342195 7.101184 6.060138 9.285357 8.091306 4.864623 10.356963 9.302751 10.291799 11.285102 5.010015 0.000000 5.726212 4.826941 5.520956 8.495904 5.677334 5.676578 5.570452 6.299331 4.740460 6.754539 3.452851 7.736715 3.895276 2.175920 3.440513 1.095143 2.179318 6.712073 6.488837 4.766462 6.587874 4.874089 7.281186 5.800065 5.529596 7.429595 5.987625 7.367597 8.592785 2.523572 4.353655 0.000000 4.950202 6.154640 6.157219 10.896240 7.148070 7.577233 6.709518 8.330479 5.472672 9.031381 3.947955 10.017850 3.422432 3.441876 2.173115 2.184470 1.095205 8.077874 8.378741 6.808825 7.642598 6.131057 9.187530 7.765131 5.974333 9.704490 8.372650 9.584378 10.786939 4.357740 2.515673 2.519681 0.000000 11.171680 6.788689 8.771740 0.990632 6.572508 5.193437 7.759385 4.136301 8.198396 2.701668 8.516429 2.021429 9.879647 7.671253 10.457512 8.373419 9.767706 6.922580 5.406247 5.107770 8.310915 7.606597 4.638248 4.355058 8.852534 3.014049 2.542694 2.419731 2.876561 6.594998 11.541843 7.969421 10.422331 0.000000 C13H17ClO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.5902999999999 AuxInfo=1/0/N:16,17,8,10,6,14,15,12,7,5,11,13,9,1,4,3,2/CRV:1.3,2.3,6.3,7.3,11.3,12.3/rA:34ClOOOCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s2;s5;s3s5;s6;s2s3;s8;s9;s4s10;s1s11;s11;s13;s14;s15s16;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s12;s12;s14;s15;s16;s17;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7783218 0.1620789 0.1437142 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9870 NPrTT= 49235 LenC2= 8513 LenP2D= 27135. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 7.85D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 201 201 201 201 201 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1189.95820663456 -1190.01816767958 -0.059961045014 -1190.22743155263 -0.209263873051 -1190.22980562398 -0.002374071348 -1190.25249180911 -0.022686185131 -1190.25347863119 -0.000986822082 -1190.25353260806 -0.000053976869 -1190.25354136228 -0.000008754221 -1190.25363892581 -0.000097563532 -1190.25363892782 -0.000000002011 -1190.25363922020 -0.000000292380 -1190.25363929483 -0.000000074623 -1190.25363930102 -0.000000006194 -1190.25363930126 -0.000000000237 -1190.25363930126 -0.000000000002 -1190.25363930125 0.000000000008 -1190.25363930 16 1.185354587259e+03 -5.366105460472e+03 1.705936025506e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=259882369. IVT= 156346 IEndB= 156346 NGot= 939524096 MDV= 684473420 LenX= 684473420 LenY= 684428035 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523540 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=259736112. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 9.79D-15 1.00D-09 XBig12= 2.55D+02 7.15D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 9.79D-15 1.00D-09 XBig12= 7.19D+01 1.89D+00. 102 vectors produced by pass 2 Test12= 9.79D-15 1.00D-09 XBig12= 4.15D-01 7.56D-02. 102 vectors produced by pass 3 Test12= 9.79D-15 1.00D-09 XBig12= 1.26D-04 1.07D-03. 64 vectors produced by pass 4 Test12= 9.79D-15 1.00D-09 XBig12= 2.23D-08 1.17D-05. 4 vectors produced by pass 5 Test12= 9.79D-15 1.00D-09 XBig12= 1.79D-12 1.04D-07. 2 vectors produced by pass 6 Test12= 9.79D-15 1.00D-09 XBig12= 6.38D-16 2.06D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 478 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 155.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 193.378 -1.186 165.467 9.781 13.927 106.286 302.527 9.080 304.695 24.970 39.473 178.111 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2110.400S 2018-01-10T08:40:29.000+01:00 -100.70409 -18.77861 -18.77805 -18.75653 -10.00655 -9.97284 -9.96590 -9.95598 -9.94236 -9.93247 -9.92509 -9.92406 -9.92023 -9.91973 -9.91223 -9.90285 -9.90064 -9.18309 -7.00879 -6.99525 -6.99471 -0.99081 -0.92182 -0.90350 -0.81508 -0.76297 -0.74814 -0.71805 -0.69283 -0.67429 -0.65082 -0.60030 -0.58537 -0.56049 -0.54191 -0.53806 -0.52847 -0.47975 -0.46688 -0.45336 -0.44764 -0.43172 -0.42435 -0.41798 -0.40100 -0.39678 -0.38918 -0.38828 -0.37959 -0.36416 -0.35795 -0.34846 -0.34511 -0.33345 -0.32350 -0.32314 -0.30782 -0.30331 -0.29400 -0.29109 -0.28195 -0.27086 -0.26863 -0.24339 -0.22907 -0.22245 -0.21847 -0.21512 -0.05913 -0.05160 -0.01856 0.03695 0.04288 0.04748 0.07171 0.07640 0.08023 0.10008 0.10501 0.11142 0.11964 0.12062 0.12249 0.13051 0.13573 0.13873 0.14431 0.15325 0.15673 0.15877 0.16624 0.17041 0.18666 0.19478 0.19791 0.20602 0.21096 0.21323 0.22117 0.22672 0.23435 0.24254 0.25223 0.25849 0.26463 0.27032 0.28821 0.29142 0.30070 0.31629 0.31822 0.32481 0.33347 0.33605 0.34171 0.34302 0.35270 0.35780 0.36078 0.36802 0.37142 0.38536 0.39031 0.39605 0.40296 0.41314 0.41716 0.42409 0.43816 0.45200 0.45765 0.46211 0.46580 0.48037 0.49028 0.51022 0.52742 0.52871 0.54476 0.59030 0.60081 0.60243 0.62116 0.62736 0.67517 0.68059 0.69153 0.71158 0.73791 0.76511 0.77446 0.79951 0.81808 0.83139 0.84012 0.85495 0.87986 0.90387 0.91382 0.92004 0.93109 0.96031 0.96763 0.97950 0.98750 1.00806 1.01035 1.01760 1.02479 1.02816 1.05009 1.05869 1.08166 1.10495 1.12091 1.13504 1.14092 1.16320 1.17196 1.18967 1.21743 1.24984 1.26899 1.30519 1.33423 1.34352 1.45322 1.49751 1.64142 1.69582 1.82873 5.88325 5.91308 5.93411 8.84770 22.27347 22.44566 22.50677 22.52533 22.55422 22.56910 22.57966 22.60286 22.64524 22.65285 22.66577 22.68158 22.77040 41.48486 41.51217 41.56365 217.75414 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 Cl O 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 H H H H H -0.051159 -0.310703 -0.233925 -0.436788 -0.030113 -0.408042 -0.360883 -0.357064 -0.133029 -0.395101 0.536574 -0.332214 -0.304963 -0.357465 -0.226014 -0.233645 -0.221412 0.219671 0.207243 0.196654 0.238207 0.201339 0.190563 0.229032 0.251617 0.214611 0.186630 0.187350 0.217198 0.262596 0.256875 0.231096 0.235661 0.329601 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 Cl O O O C C C C C C C C C C C C C -0.051159 -0.310703 -0.233925 -0.107188 0.189558 -0.004145 0.078664 0.062531 0.118588 0.006140 0.536574 0.072334 -0.304963 -0.094868 0.030861 -0.002549 0.014249 0.00000 6.95021274e-02 7.80063445e-01 7.41194179e-01 1.93377808e+02 -1.18614528e+00 1.65466782e+02 9.78059609e+00 1.39272815e+01 1.06286277e+02 -2.0471 -0.0015 -0.0011 0.0008 6.6323 13.1727 16.8096 25.0172 43.4355 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 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|A|A|A 16.4932 24.9699 43.3551 56.2707 69.2760 94.3770 112.6796 136.1827 140.6882 172.2161 188.9784 226.8654 257.1283 261.2666 312.1783 328.8434 364.0506 393.2048 420.2822 457.1689 469.1479 472.2304 529.9833 603.6343 619.3105 672.9835 700.5182 725.9335 734.7487 760.9986 777.1708 820.0082 823.6467 851.5705 881.5335 901.4398 931.9418 948.5381 959.6689 972.2537 992.4381 1009.6845 1012.1023 1029.2207 1034.4596 1042.8687 1074.1177 1079.8167 1088.9038 1109.9829 1119.0312 1157.1080 1169.5262 1180.6130 1198.9501 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