Gaussian 09 GINC-KIMIK2132 CBGUSER 000061900 EM64L-G09RevD.01 3-Jun-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 231.0777609999999 0 1 AuxInfo=1/0/N:14,12,10,8,7,9,11,13,15,16,4,5,6,2,3,1/E:(11,12)/CRV:13.1,16.4/rA:39P4OOOOO1CCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;s1;;s7;s7;s8;s9;s10;s2s11;s12;s2;s3s15;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s16;s16;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6480.inp" -scrdir="/scratch/" chk=000061900.chk nprocshared=8 mem=31GB #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 000061900 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 31 16 16 16 16 16 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 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 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 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 R36 R37 R38 1 1 1 1 2 2 3 4 5 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 15 16 16 3 4 5 6 13 15 16 38 39 8 9 17 18 10 19 20 11 21 22 12 23 24 13 25 26 14 27 28 29 30 31 32 33 16 34 35 36 37 1.6165 1.6172 1.6173 1.5007 1.4208 1.4214 1.4224 0.981 0.9809 1.5313 1.5304 1.0972 1.097 1.5302 1.0972 1.0971 1.5279 1.0967 1.0966 1.5295 1.0968 1.0966 1.5222 1.0972 1.0972 1.5204 1.0962 1.0962 1.0963 1.0964 1.0947 1.0945 1.0947 1.5165 1.0963 1.0955 1.0938 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A64 A65 A66 A67 A68 A69 A70 3 3 3 4 4 5 13 1 1 1 8 8 8 9 9 17 7 7 7 10 10 19 7 7 7 11 11 21 8 8 8 12 12 23 9 9 9 13 13 25 10 10 10 14 14 27 2 2 2 11 11 29 12 12 12 31 31 32 2 2 2 16 16 34 3 3 3 15 15 36 1 1 1 1 1 1 2 3 4 5 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 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 4 5 6 5 6 6 15 16 38 39 9 17 18 17 18 18 10 19 20 19 20 20 11 21 22 21 22 22 12 23 24 23 24 24 13 25 26 25 26 26 14 27 28 27 28 28 11 29 30 29 30 30 31 32 33 32 33 33 16 34 35 34 35 35 15 36 37 36 37 37 102.7357 103.7775 115.0799 103.2885 114.9861 115.3169 111.5495 118.3213 118.9333 118.9312 113.4328 108.9516 109.0237 109.0441 109.4177 106.7541 113.4472 108.8039 109.1634 109.0894 109.3783 106.7393 111.2248 109.3656 109.5836 109.7603 109.6336 107.1842 111.2087 109.4306 109.5727 109.5207 109.8598 107.1587 111.6617 110.2333 110.2928 109.4003 109.2213 105.8592 111.4921 109.9078 109.8218 109.0386 109.2499 107.2288 108.8639 109.5218 109.5901 110.0326 110.0096 108.811 111.0093 110.2614 110.9849 108.0802 108.3079 108.0914 109.0486 108.9473 109.8774 109.6604 109.9228 109.3668 109.0418 109.7533 108.7833 110.0301 109.8101 109.402 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 5 6 3 5 6 3 4 6 15 15 15 13 13 13 1 1 1 9 9 9 17 17 17 18 18 18 8 8 8 17 17 17 18 18 18 7 7 7 19 19 19 20 20 20 7 7 7 21 21 21 22 22 22 8 8 8 23 23 23 24 24 24 9 9 9 25 25 25 26 26 26 10 10 10 27 27 27 28 28 28 2 2 2 34 34 34 35 35 35 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 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 15 15 15 15 15 15 15 15 15 3 3 3 4 4 4 5 5 5 13 13 13 15 15 15 16 16 16 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 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 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 16 16 16 38 38 38 39 39 39 11 29 30 16 34 35 15 36 37 10 19 20 10 19 20 10 19 20 11 21 22 11 21 22 11 21 22 12 23 24 12 23 24 12 23 24 13 25 26 13 25 26 13 25 26 14 27 28 14 27 28 14 27 28 2 29 30 2 29 30 2 29 30 31 32 33 31 32 33 31 32 33 3 36 37 3 36 37 3 36 37 -54.2721 53.0687 -179.998 -173.8314 78.4552 -48.0446 175.7748 -77.2988 48.9903 -179.9989 59.6554 -59.6401 179.0414 59.381 -60.4169 179.9943 -59.4127 60.2537 176.9598 55.3414 -60.7904 55.3027 -66.3158 177.5524 -60.8516 177.53 61.3981 -179.0496 59.5548 -57.6668 -57.4442 -178.8398 63.9386 58.981 -62.4146 -179.6362 -177.0539 -55.9255 61.2968 -55.5951 65.5333 -177.2445 60.8157 -178.0559 -60.8336 -178.3152 59.8612 -56.6781 -57.1505 -178.974 64.4866 60.3312 -61.4924 -178.0317 178.4414 57.4132 -60.3222 57.3659 -63.6623 178.6023 -60.0767 178.8951 61.1597 -179.3524 -59.3225 60.5479 -57.0497 62.9803 -177.1493 58.3932 178.4231 -61.7065 -60.3542 179.9004 60.1567 61.1798 -58.5656 -178.3093 178.077 58.3317 -61.412 -60.8735 178.7035 58.2295 58.3443 -62.0787 177.4473 178.6127 58.1896 -62.2843 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 208 234 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 39 39 39 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= 10731 NPrTT= 52407 LenC2= 8011 LenP2D= 24730. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 1.46D-03 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 Using GEDIIS/GDIIS optimizer. local minimum Step number 43 out of a maximum of 208 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00059 0.00309 0.00344 0.00365 0.00367 0.00378 0.00394 0.00406 0.00491 0.00558 0.00652 0.01422 0.01665 0.03465 0.03470 0.03505 0.03551 0.03585 0.03696 0.04811 0.04812 0.04813 0.04845 0.04870 0.04901 0.05006 0.05406 0.05535 0.05543 0.05616 0.05773 0.05996 0.06570 0.07832 0.08264 0.08326 0.08429 0.08436 0.08443 0.08477 0.11088 0.11352 0.11753 0.11965 0.12162 0.12196 0.12268 0.12283 0.12289 0.12324 0.13086 0.13405 0.13668 0.13820 0.14707 0.15750 0.16000 0.16002 0.16070 0.16475 0.20099 0.21801 0.21873 0.21880 0.21910 0.21923 0.22062 0.22349 0.23200 0.24378 0.26460 0.29334 0.29398 0.29467 0.29555 0.29879 0.30132 0.30211 0.30858 0.31644 0.33905 0.33992 0.33994 0.34007 0.34010 0.34016 0.34030 0.34036 0.34064 0.34066 0.34080 0.34104 0.34117 0.34147 0.34197 0.34274 0.34276 0.34293 0.34335 0.34579 0.34873 0.35411 0.40390 0.41275 0.42702 0.46774 0.48279 0.51698 0.57634 0.74080 0.99162 RFO step: Lambda=-3.48244926D-08. 1 2 3 0.00108134 0.00000146 0.00000000 0.00000094 0.00000001 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 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 A64 A65 A66 A67 A68 A69 A70 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 3.32038 3.16994 3.27656 2.98441 2.80104 2.79025 2.79725 1.97507 1.87316 2.91959 2.92074 2.09715 2.09671 2.92042 2.09845 2.09810 2.92331 2.09727 2.09790 2.92091 2.09805 2.09785 2.89261 2.09148 2.09302 2.91783 2.09651 2.09625 2.09580 2.09858 2.09099 2.08921 2.09082 2.88895 2.09488 2.09617 2.08501 2.09295 1.81729 1.80083 1.94797 1.75880 2.10093 2.00347 2.00168 2.08365 2.01920 1.97349 1.97532 1.90858 1.90794 1.90746 1.90592 1.85473 1.97514 1.90933 1.90817 1.90658 1.90594 1.85480 1.96253 1.90448 1.90583 1.91321 1.91615 1.85870 1.97769 1.90857 1.90789 1.90617 1.90574 1.85368 1.95191 1.91901 1.91340 1.90436 1.90629 1.86686 1.97124 1.90577 1.90524 1.91173 1.91170 1.85450 1.89104 1.88759 1.89714 1.94415 1.94277 1.89980 1.93684 1.94674 1.93720 1.88150 1.87763 1.88113 1.90396 1.91394 1.89729 1.91555 1.92251 1.91047 1.93907 1.83432 1.94258 1.90476 1.94015 1.89930 -0.80815 1.02242 -3.10044 0.01700 -1.84510 2.21597 1.79025 -2.61781 -0.33304 -3.13801 1.03554 -1.02446 2.95798 0.85965 -1.22842 1.68117 -2.54417 -0.49102 -3.13928 1.01374 -1.01078 1.01303 -1.11713 3.14154 -1.01085 -3.14101 1.11765 3.12884 1.00218 -1.02299 -1.02285 3.13368 1.10850 0.99928 -1.12738 3.13063 3.13916 -1.01320 1.00939 -1.01233 1.11850 3.14108 1.00941 3.14024 -1.12036 3.13866 1.02019 -1.02749 -1.02283 -3.14129 1.09421 1.01316 -1.10530 3.13020 -3.13855 1.01310 -1.00743 1.01248 -1.11906 -3.13959 -1.00758 -3.13911 1.12354 3.11289 -1.09609 1.02778 -1.04339 1.03081 -3.12850 0.99174 3.06595 -1.09337 -1.03561 -3.13382 1.05137 1.09258 -1.00563 -3.10363 3.12009 1.02188 -1.07612 -1.30579 2.96276 0.86778 0.79155 -1.22309 2.96512 2.89622 0.88158 -1.21339 -0.00003 0.00004 -0.00006 0.00006 0.00002 0.00004 -0.00003 0.00006 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00005 -0.00003 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0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00004 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00005 0.00003 0.00001 -0.00001 0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00001 -0.00010 0.00010 -0.00007 0.00002 0.00015 -0.00004 -0.00003 -0.00004 -0.00002 -0.00002 -0.00265 -0.00227 -0.00243 0.00406 0.00415 0.00403 0.00161 0.00163 0.00163 0.00033 0.00033 0.00033 -0.00079 -0.00094 -0.00092 0.00008 0.00008 0.00001 0.00009 0.00007 0.00008 0.00007 0.00006 0.00007 0.00007 0.00006 0.00007 0.00000 0.00000 0.00001 0.00001 0.00001 0.00003 0.00002 0.00001 0.00003 0.00004 0.00006 0.00004 0.00006 0.00007 0.00006 0.00005 0.00007 0.00006 0.00040 0.00043 0.00039 0.00040 0.00043 0.00039 0.00038 0.00041 0.00037 0.00007 0.00006 0.00007 0.00006 0.00005 0.00006 0.00007 0.00006 0.00007 0.00010 0.00011 0.00009 0.00009 0.00010 0.00009 0.00011 0.00011 0.00010 0.00004 0.00004 0.00003 0.00005 0.00005 0.00005 0.00004 0.00003 0.00003 -0.00005 -0.00006 0.00001 0.00005 0.00004 0.00011 0.00009 0.00009 0.00016 3.32054 3.16984 3.27649 2.98445 2.80113 2.79042 2.79719 1.97534 1.87316 2.91959 2.92074 2.09715 2.09671 2.92043 2.09846 2.09810 2.92332 2.09728 2.09790 2.92091 2.09805 2.09785 2.89261 2.09148 2.09302 2.91784 2.09652 2.09625 2.09580 2.09858 2.09099 2.08922 2.09082 2.88889 2.09487 2.09615 2.08503 2.09296 1.81723 1.80063 1.94811 1.75923 2.10072 2.00339 2.00152 2.08353 2.01922 1.97351 1.97531 1.90859 1.90793 1.90748 1.90592 1.85473 1.97515 1.90933 1.90816 1.90659 1.90594 1.85479 1.96257 1.90447 1.90583 1.91320 1.91614 1.85869 1.97770 1.90857 1.90788 1.90618 1.90574 1.85367 1.95186 1.91904 1.91341 1.90435 1.90630 1.86688 1.97125 1.90577 1.90524 1.91173 1.91170 1.85449 1.89106 1.88759 1.89714 1.94414 1.94276 1.89981 1.93684 1.94674 1.93720 1.88150 1.87763 1.88113 1.90400 1.91395 1.89719 1.91564 1.92244 1.91050 1.93922 1.83427 1.94256 1.90472 1.94013 1.89927 -0.81080 1.02014 -3.10287 0.02106 -1.84095 2.22000 1.79187 -2.61618 -0.33141 -3.13769 1.03587 -1.02413 2.95719 0.85871 -1.22934 1.68125 -2.54409 -0.49101 -3.13919 1.01381 -1.01069 1.01310 -1.11707 -3.14158 -1.01078 -3.14096 1.11772 3.12884 1.00217 -1.02298 -1.02284 3.13368 1.10853 0.99930 -1.12737 3.13066 3.13920 -1.01314 1.00943 -1.01227 1.11857 3.14114 1.00946 3.14030 -1.12031 3.13906 1.02062 -1.02710 -1.02243 -3.14086 1.09460 1.01354 -1.10489 3.13057 -3.13848 1.01317 -1.00736 1.01253 -1.11901 -3.13953 -1.00751 -3.13905 1.12361 3.11299 -1.09599 1.02787 -1.04330 1.03091 -3.12841 0.99185 3.06606 -1.09326 -1.03557 -3.13378 1.05141 1.09263 -1.00559 -3.10358 3.12012 1.02191 -1.07609 -1.30584 2.96270 0.86779 0.79160 -1.22305 2.96523 2.89632 0.88167 -1.21324 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000062 0.000011 0.006886 0.001081 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.344178e-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 R36 R37 R38 1 1 1 1 2 2 3 4 5 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 15 16 16 3 4 5 6 13 15 16 38 39 8 9 17 18 10 19 20 11 21 22 12 23 24 13 25 26 14 27 28 29 30 31 32 33 16 34 35 36 37 1.7571 1.6775 1.7339 1.5793 1.4822 1.4765 1.4802 1.0452 0.9912 1.545 1.5456 1.1098 1.1095 1.5454 1.1105 1.1103 1.547 1.1098 1.1102 1.5457 1.1102 1.1101 1.5307 1.1068 1.1076 1.544 1.1094 1.1093 1.109 1.1105 1.1065 1.1056 1.1064 1.5288 1.1086 1.1092 1.1033 1.1075 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 A64 A65 A66 A67 A68 A69 A70 3 3 3 4 4 5 13 1 1 1 8 8 8 9 9 17 7 7 7 10 10 19 7 7 7 11 11 21 8 8 8 12 12 23 9 9 9 13 13 25 10 10 10 14 14 27 2 2 2 11 11 29 12 12 12 31 31 32 2 2 2 16 16 34 3 3 3 15 15 36 1 1 1 1 1 1 2 3 4 5 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 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 4 5 6 5 6 6 15 16 38 39 9 17 18 17 18 18 10 19 20 19 20 20 11 21 22 21 22 22 12 23 24 23 24 24 13 25 26 25 26 26 14 27 28 27 28 28 11 29 30 29 30 30 31 32 33 32 33 33 16 34 35 34 35 35 15 36 37 36 37 37 104.123 103.1801 111.6104 100.7717 120.3747 114.7906 114.6878 119.3843 115.6919 113.0727 113.1776 109.3537 109.3168 109.2895 109.2013 106.2681 113.1674 109.3964 109.3302 109.2392 109.2025 106.2722 112.4445 109.1189 109.1962 109.6187 109.7872 106.4957 113.3134 109.353 109.3138 109.2157 109.1909 106.2078 111.836 109.9512 109.6296 109.112 109.2221 106.9635 112.9439 109.1923 109.1623 109.534 109.5322 106.2549 108.3489 108.1509 108.6979 111.3917 111.3123 108.8506 110.9726 111.5397 110.9933 107.8021 107.5805 107.781 109.0889 109.6604 108.7067 109.7527 110.1516 109.462 111.1005 105.0987 111.3019 109.1347 111.1623 108.8218 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 5 6 3 5 6 3 4 6 15 15 15 13 13 13 1 1 1 9 9 9 17 17 17 18 18 18 8 8 8 17 17 17 18 18 18 7 7 7 19 19 19 20 20 20 7 7 7 21 21 21 22 22 22 8 8 8 23 23 23 24 24 24 9 9 9 25 25 25 26 26 26 10 10 10 27 27 27 28 28 28 2 2 2 34 34 34 35 35 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 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 15 15 15 15 15 15 15 15 3 3 3 4 4 4 5 5 5 13 13 13 15 15 15 16 16 16 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 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 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 16 16 38 38 38 39 39 39 11 29 30 16 34 35 15 36 37 10 19 20 10 19 20 10 19 20 11 21 22 11 21 22 11 21 22 12 23 24 12 23 24 12 23 24 13 25 26 13 25 26 13 25 26 14 27 28 14 27 28 14 27 28 2 29 30 2 29 30 2 29 30 31 32 33 31 32 33 31 32 33 3 36 37 3 36 37 3 36 -46.3035 58.5801 -177.642 0.9743 -105.7164 126.9657 102.5739 -149.9894 -19.0819 -179.795 59.3321 -58.697 169.4799 49.2545 -70.3834 96.3239 -145.7703 -28.1335 -179.8676 58.0831 -57.9133 58.0424 -64.0069 -180.0033 -57.9176 -179.9669 64.0367 179.2694 57.4206 -58.6132 -58.6048 179.5465 63.5126 57.2547 -64.594 179.3721 179.8606 -58.052 57.8336 -58.0022 64.0852 179.9708 57.8349 179.9223 -64.1921 179.832 58.4528 -58.8707 -58.6037 -179.9829 62.6936 58.05 -63.3292 179.3473 -179.8255 58.0466 -57.7214 58.0105 -64.1173 -179.8854 -57.73 -179.8579 64.3741 178.3553 -62.8015 58.8874 -59.7821 59.0612 -179.2499 56.8226 175.6659 -62.6453 -59.3358 -179.5546 60.2393 62.6002 -57.6186 -177.8248 178.768 58.5492 -61.657 -74.816 169.7536 49.7204 45.3527 -70.0777 169.8891 165.9413 50.5109 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 231.0777609999999 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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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|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|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 0.74216 1.22747 0.95175 1.02967 1.03361 0.08862 1.83083 1.83379 1.83137 0.16538 0.16409 0.16537 0.57186 0.61013 0.57753 0.31739 0.20135 0.24080 1.13229 0.85943 0.93985 0.90169 0.96110 1.17020 1.32121 0.13077 0.36997 0.44684 1.13225 0.85949 0.92855 0.94814 1.13983 1.09354 1.24589 0.38851 0.29129 0.46481 1.13216 0.85968 0.92172 0.93590 1.19829 1.23761 1.07856 0.48429 0.48416 0.36105 1.13215 0.85969 0.92100 0.93445 1.00979 1.18872 1.31706 0.27053 0.49634 0.56518 1.13258 0.85912 0.96123 0.97870 1.18563 1.05164 1.14294 0.48061 0.36682 0.43544 1.17427 0.81420 0.72528 0.60325 0.86880 0.88792 0.91665 0.04943 0.14765 0.20028 1.17427 0.81419 0.72522 0.60199 0.86935 0.88979 0.91391 0.04998 0.14793 0.19720 1.17425 0.81423 0.72453 0.60219 0.86826 0.89158 0.91713 0.06264 0.14940 0.18943 1.17427 0.81421 0.72658 0.59620 0.86831 0.88922 0.91504 0.04189 0.14663 0.19286 1.17424 0.81418 0.72609 0.60389 0.86455 0.89346 0.92720 0.06276 0.13864 0.20156 1.17426 0.81426 0.72631 0.58766 0.86505 0.89220 0.91724 0.05763 0.13903 0.19331 1.17435 0.81413 0.74729 0.58462 0.76521 0.91074 0.94106 0.00752 0.14546 0.19400 1.17422 0.81433 0.72673 0.66893 0.90177 0.90209 0.91873 0.18462 0.18716 0.22501 1.17432 0.81414 0.74722 0.58192 0.80557 0.86272 0.95945 0.01261 0.10903 0.16814 1.17430 0.81415 0.74652 0.61088 0.94979 0.76688 0.91486 0.11902 0.03621 0.13907 0.51910 0.28433 0.51905 0.27774 0.51925 0.28953 0.51936 0.28240 0.51900 0.28445 0.51924 0.28567 0.51885 0.28870 0.51893 0.28343 0.51644 0.27000 0.51581 0.26201 0.51964 0.28050 0.51959 0.27885 0.52377 0.29357 0.52284 0.28679 0.51573 0.27265 0.51637 0.26702 0.51571 0.27170 0.51866 0.28205 0.51979 0.29860 0.51739 0.25642 0.51514 0.23902 0.46632 0.12639 0.46593 0.12575 -1.9460 -3.4401 -2.5901 4.7254 -72.3213 -108.8433 -107.1197 6.4361 18.4101 -6.7142 23.7735 -12.7486 -11.0249 6.4361 18.4101 -6.7142 -343.7376 -39.9894 -5.4989 26.3318 -9.9290 -108.6689 14.8169 -4.1951 -19.3237 46.5241 -12661.9712 -907.9846 -301.3977 -275.7458 692.3341 136.5906 -23.8330 41.2995 -15.3756 -2867.8206 -2595.7970 -192.5071 -234.7173 116.4637 -1.9891 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 0 0 0 0 0 231.0777609999999 AuxInfo=1/0/N:14,12,10,8,7,9,11,13,15,16,4,5,6,2,3,1/E:(11,12)/CRV:13.1,16.4/rA:39P4OOOOO1CCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;s1;;s7;s7;s8;s9;s10;s2s11;s12;s2;s3s15;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s16;s16;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.492683 0.000000 1.757072 3.052766 0.000000 1.677460 2.544899 2.709158 0.000000 1.733880 4.347836 2.735497 2.628192 0.000000 1.579283 4.773006 2.761414 2.826153 2.792279 0.000000 7.310750 5.013345 7.666609 5.727814 8.249114 8.051345 0.000000 8.745971 6.368611 9.029767 7.205225 9.760158 9.396746 1.544979 0.000000 6.530848 3.833916 6.582933 5.068373 7.574613 7.360590 1.545588 2.579821 0.000000 9.691389 7.592519 10.179283 8.104118 10.610127 10.274737 2.579531 1.545422 3.962279 0.000000 5.115998 2.443070 5.217966 3.626465 6.060679 6.099828 2.570520 3.956450 1.546951 5.149975 0.000000 11.119522 8.931266 11.535601 9.563358 12.102339 11.649427 3.963571 2.582283 5.162098 1.545681 6.500078 0.000000 4.706416 1.482245 4.309716 3.568308 5.733219 5.775110 3.929822 5.128827 2.549040 6.473370 1.530701 7.711075 0.000000 12.146296 10.167838 12.713143 10.569044 13.046712 12.626221 5.155161 3.960468 6.502754 2.575646 7.725530 1.544049 9.034400 0.000000 3.636926 1.476535 2.481446 3.356916 4.429988 4.886470 6.350784 7.613324 5.035503 8.921361 3.803891 10.194490 2.491072 11.492550 0.000000 2.798345 2.448204 1.480239 3.127060 3.245061 4.122875 7.436994 8.803022 6.263692 10.010844 4.875088 11.362476 3.803152 12.582529 1.528767 0.000000 7.478894 5.138121 7.890871 5.830175 8.201428 8.358702 1.109764 2.180584 2.180286 2.809693 2.800905 4.253115 4.220608 5.274919 6.521178 7.531402 0.000000 6.894775 5.112478 7.464690 5.330705 7.877335 7.476665 1.109530 2.179932 2.178968 2.808042 2.788726 4.250307 4.213759 5.270596 6.498588 7.434980 1.775527 0.000000 9.275372 6.570828 9.392733 7.741582 10.241618 10.042719 2.181650 1.110454 2.811257 2.180000 4.253973 2.811180 5.254311 4.250711 7.725753 9.008459 2.537232 3.096595 0.000000 8.808968 6.548937 9.035491 7.370675 9.981907 9.319120 2.180651 1.110265 2.808809 2.179385 4.244280 2.809218 5.247061 4.247343 7.704824 8.926028 3.096367 2.535674 1.776715 0.000000 6.624049 4.133803 6.599487 5.309605 7.866907 7.270529 2.178120 2.801609 1.109829 4.243962 2.185789 5.272071 2.785479 6.674871 5.179812 6.443196 3.093903 2.534912 3.126393 2.572668 0.000000 7.216665 4.151366 7.065143 5.797013 8.176159 8.163236 2.179370 2.812323 1.110160 4.252969 2.188209 5.285665 2.783857 6.687957 5.195461 6.540359 2.530317 3.093880 2.586783 3.139416 1.778725 0.000000 9.821897 7.678555 10.352425 8.179749 10.576135 10.520250 2.810061 2.181315 4.252640 1.110238 5.271550 2.179762 6.656837 2.802972 9.046594 10.084389 2.583147 3.133379 2.536045 3.095938 4.781288 4.445276 0.000000 9.380782 7.657802 10.027487 7.827646 10.322762 9.830170 2.807691 2.180730 4.249429 1.110134 5.261801 2.179364 6.649251 2.800336 9.026738 10.008752 3.132240 2.578914 3.095991 2.535487 4.437815 4.786484 1.775688 0.000000 5.337579 2.675839 5.526935 3.770123 5.979826 6.484910 2.809183 4.256139 2.187783 5.280119 1.106764 6.692382 2.162715 7.817560 4.069611 5.003579 2.583165 3.119371 4.459579 4.788788 3.102838 2.547517 5.166182 5.450782 0.000000 4.513199 2.653602 4.923163 2.978749 5.559954 5.325375 2.807807 4.245648 2.184253 5.271289 1.107578 6.678405 2.164743 7.804398 4.051893 4.880754 3.139557 2.568251 4.788281 4.432776 2.536193 3.102449 5.457991 5.147061 1.779594 0.000000 11.540140 9.076408 11.821688 9.973217 12.493355 12.176048 4.251800 2.810452 5.281415 2.178857 6.685062 1.109427 7.795062 2.181847 10.278711 11.522238 4.445791 4.784860 2.582489 3.132869 5.451629 5.169255 2.533214 3.093726 6.823162 7.035426 0.000000 11.165183 9.056165 11.535727 9.684699 12.277886 11.583303 4.248115 2.807379 5.275912 2.178365 6.674837 1.109288 7.785592 2.181721 10.258278 11.453417 4.784101 4.440126 3.130988 2.577153 5.149820 5.462165 3.093646 2.534020 7.038855 6.794918 1.774910 0.000000 5.567590 2.109799 4.956670 4.498974 6.439399 6.730794 4.271888 5.317583 2.841824 6.716375 2.193497 7.864000 1.109050 9.233183 2.728276 4.167222 4.447862 4.797023 5.208427 5.508169 3.187759 2.621941 6.832492 7.061793 2.515649 3.098915 7.790703 7.989312 0.000000 4.819267 2.117943 4.306218 3.896960 6.097799 5.648220 4.251944 5.278438 2.809925 6.685313 2.193613 7.821069 1.110519 9.195812 2.732535 4.058407 4.786712 4.442648 5.460699 5.159845 2.587195 3.134317 7.040397 6.808063 3.098773 2.540672 7.945294 7.736992 1.805304 0.000000 12.287108 10.269018 12.888625 10.664003 13.056270 12.861771 5.310439 4.281483 6.718467 2.838751 7.843701 2.198055 9.202425 1.106502 11.626279 12.678073 5.195731 5.486585 4.473888 4.810519 7.061132 6.845499 2.612592 3.156325 7.778677 7.968191 2.550952 3.108191 9.353015 9.491271 0.000000 13.146656 11.097983 13.661443 11.585212 14.089729 13.603459 6.095770 4.780456 7.358288 3.539249 8.658100 2.204502 9.906033 1.105564 12.384411 13.523627 6.263981 6.261798 4.938007 4.937409 7.454148 7.467165 3.817400 3.819073 8.789327 8.775407 2.526988 2.532752 10.056210 10.014093 1.787350 0.000000 11.944103 10.259523 12.634449 10.403910 12.860553 12.309182 5.315719 4.284703 6.720722 2.846081 7.843336 2.198251 9.201550 1.106414 11.615851 12.624028 5.499152 5.196865 4.816303 4.469644 6.834703 7.075746 3.171425 2.617998 7.978963 7.764884 3.108263 2.544948 9.526300 9.322787 1.785512 1.787040 0.000000 3.936363 2.123788 2.627970 3.822585 5.029253 4.901124 6.528587 7.672948 5.127511 9.047221 4.096743 10.237672 2.676238 11.589508 1.108563 2.170609 6.873321 6.650671 7.803123 7.605784 5.033538 5.314204 9.302157 9.135430 4.615051 4.288740 10.335689 10.182753 2.973842 2.447544 11.824726 12.433891 11.697331 0.000000 4.631737 2.112147 3.428366 4.283774 5.186673 5.947969 6.645453 7.841414 5.289600 9.183047 4.177677 10.410151 2.824334 11.736606 1.109243 2.176225 6.720873 6.959182 7.800133 8.004719 5.534489 5.219135 9.240875 9.412176 4.286644 4.666602 10.379159 10.528834 2.606923 3.221864 11.817911 12.601234 11.957546 1.810727 0.000000 3.618197 3.395396 2.063810 4.195329 3.886213 4.780660 8.404898 9.725246 7.157779 10.983550 5.835559 12.300013 4.631802 13.558540 2.158770 1.103340 8.506721 8.457849 9.865043 9.820983 7.294774 7.338115 11.064911 11.023581 5.967789 5.918010 12.410795 12.371115 4.829243 4.803477 13.661274 14.477917 13.633408 2.562137 2.440277 0.000000 2.855864 2.639224 2.146837 2.994873 2.753164 4.362117 7.444386 8.883042 6.411375 9.993715 4.931865 11.404699 4.096682 12.550560 2.187759 1.107543 7.382326 7.438059 9.090212 9.133643 6.761857 6.685122 9.950751 9.988263 4.823099 4.935868 11.566548 11.596383 4.428080 4.597839 12.553940 13.529612 12.591279 3.095489 2.595796 1.797917 0.000000 2.329460 1.509016 2.670457 1.045161 3.268436 3.587014 5.202946 6.665623 4.346597 7.697707 2.855247 9.126699 2.579883 10.228679 2.509419 2.679908 5.314001 4.989179 7.087472 6.845282 4.625763 4.960162 7.776234 7.554127 3.036632 2.463607 9.438826 9.254528 3.467275 3.016267 10.325000 11.218344 10.165792 3.045535 3.381633 3.779501 2.652024 0.000000 2.309975 5.286270 3.286812 3.476097 0.991235 2.858258 9.148261 10.651308 8.499538 11.468904 7.001889 12.960370 6.665349 13.873408 5.261962 3.971357 9.120165 8.719719 11.168959 10.842321 8.746530 9.130764 11.449534 11.129094 6.949418 6.446413 13.388512 13.113913 7.386764 6.960859 13.894280 14.920029 13.640040 5.776388 6.024394 4.443699 3.562525 4.192113 0.000000 0.9422091 0.1059609 0.0987382 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= 199 199 199 199 199 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 10731 NPrTT= 52407 LenC2= 8407 LenP2D= 25796. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 1.56D-03 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 200 200 200 200 200 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1110.47109319618 -1110.45911421779 0.011978978387 -1110.88974467631 -0.430630458517 -1108.72924361360 2.160501062705 -1110.91666059034 -2.187416976739 -1111.11855797152 -0.201897381174 -1111.12218292623 -0.003624954714 -1111.12274324051 -0.000560314284 -1111.12275217206 -0.000008931544 -1111.12275656972 -0.000004397660 -1111.12275642908 0.000000140636 -1111.12275674816 -0.000000319083 -1111.12275678527 -0.000000037102 -1111.12275679900 -0.000000013736 -1111.12275679964 -0.000000000639 -1111.12275679967 -0.000000000027 -1111.12275679966 0.000000000005 -1111.12275680 17 1.107926597843e+03 -5.062027626684e+03 1.618383442939e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754607. IVT= 159012 IEndB= 159012 NGot= 4160749568 MDV= 3895964042 LenX= 3895964042 LenY= 3895917805 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.65621827e-01 -1.35342151e+00 -1.01900626e+00 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 15 8 8 8 8 8 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 1 1 1 1 1 1 0.013446387 0.005350987 0.008113672 -0.006793364 0.021937788 -0.015431247 0.021837344 -0.001680801 0.020612853 0.003246571 0.005013639 -0.061658253 -0.042086909 -0.045422949 0.007873528 -0.008852485 0.070273365 0.045721148 0.003442441 -0.003142436 0.001465771 -0.004629860 0.002939120 -0.002095031 0.000085468 0.006213319 -0.001790277 -0.001572988 -0.009177139 0.003598816 -0.003200912 -0.001963919 0.001080935 -0.000930219 0.005710471 -0.002068328 0.015341110 0.005372935 -0.000153360 0.006726484 -0.000471224 0.000859524 -0.012547595 0.004997049 0.005113047 0.015352941 -0.027756335 -0.015910072 -0.000676780 0.002589548 -0.007678544 -0.002438627 0.007013827 0.003216147 0.002108224 -0.007398183 -0.003211041 0.000966149 -0.002340955 0.007807321 0.000501406 -0.002716791 0.007875220 0.002366349 -0.007379932 -0.003309137 -0.000352288 0.002544007 -0.007648935 -0.000651708 0.007438267 0.003239426 -0.000597850 -0.000164358 -0.006664741 -0.001915214 0.004592457 0.004190213 -0.000454495 -0.007676530 -0.002775146 -0.000466079 -0.002997947 0.007516067 0.004297407 -0.012191704 -0.003901597 0.002006681 -0.004148939 0.011681178 0.000167051 0.002312648 -0.006960248 0.008286137 -0.000324871 0.000501586 -0.000078829 0.006847185 0.002759586 -0.002734181 -0.005548647 0.010757232 -0.002776577 -0.012242798 -0.004687163 -0.005558750 -0.007318770 0.000765057 0.000830576 -0.000155496 -0.008224734 0.001917265 0.003411904 -0.004194697 -0.003610280 -0.002337792 0.003614225 0.070273365 0.013284044 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1111.17709230803 -1111.17710766591 -0.000015357875 -1111.17710764504 0.000000020863 -1111.17710781440 -0.000000169355 -1111.17710786312 -0.000000048725 -1111.17710788321 -0.000000020088 -1111.17710788337 -0.000000000153 -1111.17710788343 -0.000000000065 -1111.17710788 8 1.106316325659e+03 -5.111059444035e+03 1.643715507801e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754607. IVT= 159012 IEndB= 159012 NGot= 4160749568 MDV= 3895964042 LenX= 3895964042 LenY= 3895917805 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= 23005 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -76.515836 -18.814611 -18.792676 -18.790641 -18.770018 -18.741883 -9.980480 -9.977378 -9.972510 -9.909980 -9.905784 -9.895569 -9.891629 -9.889558 -9.888243 -9.880039 -6.484307 -4.700862 -4.700435 -4.700189 -0.987760 -0.971073 -0.931560 -0.917700 -0.875759 -0.747653 -0.725865 -0.706808 -0.677806 -0.636442 -0.603361 -0.587310 -0.559807 -0.547485 -0.524019 -0.513450 -0.493131 -0.478988 -0.476812 -0.458820 -0.438440 -0.424899 -0.410884 -0.409745 -0.393339 -0.382700 -0.377088 -0.372891 -0.362035 -0.359485 -0.348565 -0.331224 -0.330219 -0.327359 -0.324849 -0.314401 -0.300911 -0.299388 -0.296952 -0.284985 -0.283053 -0.279758 -0.275519 -0.270992 -0.269085 -0.260066 -0.247051 -0.240137 -0.233590 -0.052817 0.013502 0.019787 0.040675 0.059180 0.065270 0.069506 0.075487 0.085350 0.087598 0.091793 0.102910 0.105679 0.113012 0.120094 0.126751 0.128096 0.142938 0.148792 0.152094 0.153248 0.157439 0.164173 0.166164 0.173390 0.174762 0.179471 0.180752 0.189376 0.191845 0.197770 0.203753 0.209691 0.220207 0.222913 0.233375 0.237998 0.239702 0.256367 0.261062 0.277782 0.282977 0.289932 0.293821 0.300643 0.302266 0.305136 0.315345 0.319081 0.321884 0.337804 0.361608 0.363013 0.365900 0.373480 0.387456 0.410088 0.415956 0.418602 0.430948 0.441632 0.459236 0.467313 0.477806 0.486719 0.491292 0.496351 0.514958 0.529918 0.538402 0.569169 0.605066 0.615195 0.639960 0.659205 0.688981 0.710498 0.726809 0.747665 0.756480 0.795089 0.809452 0.825755 0.837027 0.854643 0.865954 0.871913 0.875247 0.904540 0.918264 0.938841 0.953705 0.956448 0.960032 0.976057 0.977983 0.993555 1.005306 1.010241 1.030421 1.059033 1.068997 1.083342 1.091457 1.096333 1.113314 1.122192 1.136426 1.149982 1.161704 1.164733 1.167074 1.179694 1.200861 1.216791 1.234364 1.279424 1.298542 1.393213 1.454043 1.511353 1.524363 1.561150 1.712074 1.810628 4.593154 4.603108 4.702637 6.140394 22.441343 22.476486 22.526067 22.559104 22.576587 22.607224 22.636672 22.659420 22.673806 22.683005 41.405641 41.439144 41.474450 41.514316 41.579651 166.481759 106.133780 29.117916 29.118022 29.117996 29.116359 29.118888 15.958777 15.958680 15.959294 15.956977 15.958249 15.958104 15.958146 15.958960 15.958257 15.957713 15.610387 14.679485 14.678535 14.672600 2.414869 2.550611 2.697549 2.749954 2.863544 1.410454 1.436982 1.517164 1.495089 1.526983 1.920884 1.542087 1.923618 1.414801 1.261258 1.217136 1.694495 1.666307 1.528056 1.438000 1.169941 1.035339 1.169238 1.542682 1.051957 1.104273 1.519983 1.988286 1.202008 1.239302 1.795258 1.458688 2.141716 1.401399 1.293755 1.793545 1.112728 1.214691 2.159817 1.063589 1.180210 2.230563 1.019567 2.237387 1.612421 2.204299 2.374126 2.284847 2.339584 3.323722 2.105447 2.650271 2.438686 1.873922 1.468146 1.707387 1.047030 1.636599 1.171134 1.406191 1.512972 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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 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 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 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 1 P 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|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|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 0.74226 1.22732 0.95368 1.02829 1.04321 0.22474 1.82928 1.82974 1.82957 0.16583 0.16523 0.16534 0.54637 0.55668 0.55691 0.30091 0.24918 0.20910 1.13229 0.85955 0.92856 0.91349 0.97389 1.16375 1.30041 0.21359 0.41792 0.46732 1.13247 0.85934 0.94171 0.94656 1.28155 0.95558 1.15186 0.51886 0.27362 0.43675 1.13233 0.85947 0.93326 0.96055 1.02891 1.16427 1.25328 0.36239 0.46091 0.55459 1.13239 0.85948 0.94001 0.95069 1.08482 1.24063 1.10466 0.36114 0.51431 0.48379 1.13275 0.85900 0.97184 0.99690 1.18434 1.07489 1.04867 0.49538 0.42871 0.41079 1.17430 0.81422 0.72370 0.62126 0.86171 0.88756 0.90362 0.05700 0.15074 0.18297 1.17431 0.81422 0.72374 0.61905 0.86045 0.88965 0.90168 0.05791 0.15207 0.17896 1.17430 0.81423 0.72266 0.62411 0.85230 0.89470 0.90587 0.05673 0.15569 0.17449 1.17432 0.81424 0.72486 0.61266 0.86156 0.88745 0.90102 0.04867 0.15113 0.17722 1.17426 0.81421 0.72319 0.63379 0.86112 0.89310 0.91839 0.06795 0.13637 0.18396 1.17431 0.81428 0.72446 0.60729 0.85657 0.88899 0.90333 0.06767 0.14220 0.17732 1.17446 0.81413 0.74766 0.61336 0.70782 0.93192 0.92745 0.00994 0.14627 0.18105 1.17426 0.81436 0.72493 0.68463 0.89682 0.89235 0.90992 0.19206 0.18656 0.21934 1.17443 0.81418 0.75041 0.58898 0.78410 0.84744 0.95082 0.01306 0.10376 0.17170 1.17440 0.81417 0.74333 0.63624 0.91194 0.80225 0.87641 0.13123 0.10680 0.14813 0.51344 0.29080 0.51308 0.28542 0.51358 0.29768 0.51348 0.29544 0.51321 0.29068 0.51341 0.29440 0.51345 0.29764 0.51328 0.29549 0.51144 0.26851 0.51024 0.25918 0.51417 0.29174 0.51412 0.29034 0.51525 0.27425 0.51405 0.27160 0.51088 0.27927 0.51133 0.27279 0.51082 0.27790 0.50984 0.26345 0.51127 0.27851 0.51083 0.25288 0.50726 0.24014 0.42660 0.12823 0.46989 0.13765 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 35 36 37 38 39 P O O O O O 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 H H H H H H 1.376367 -0.370769 -0.498299 -0.709981 -0.671939 -0.603268 -0.377094 -0.372036 -0.375082 -0.353141 -0.406326 -0.356424 -0.254061 -0.695221 -0.198896 -0.344900 0.195763 0.201491 0.188740 0.191078 0.196112 0.192189 0.188909 0.191224 0.220044 0.230585 0.194093 0.195542 0.210498 0.214348 0.209852 0.215874 0.211273 0.226713 0.210215 0.236291 0.252604 0.445168 0.392465 0.00000 1.08265404e+00 -2.47969449e+00 -6.58870294e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.7518 -6.3028 -1.6747 7.0783 -107.4499 -104.4435 -114.5532 15.2420 12.6126 -4.4743 1.3656 4.3720 -5.7376 15.2420 12.6126 -4.4743 -60.4561 -63.8603 -12.9786 -17.8932 -46.0124 -76.3844 30.5500 -22.2970 -17.2582 27.9811 -11982.5110 -1237.7447 -366.9275 -288.7810 556.2959 -136.7670 -30.6437 147.7814 -11.6496 -2221.9879 -2278.9027 -298.1478 -112.3933 127.7869 -25.7293 0 -1111.1771079 8.081E-9 2.058E-5 1.0153206,3.2504759,-4.2657965,11.3320353,9.377159,-3.3265217 C01 [X(C10H23O5P1)] 1.082654 -2.4796945 -0.6588703 @ 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0.000004190 -0.000001053 0.000005991 -0.000000304 -0.000000065 0.000000261 0.000007977 -0.000001604 0.000006645 0.000004019 0.000000394 -0.000004407 -0.000003750 -0.000000525 0.000001650 -0.000002522 -0.000000765 0.000001705 -0.000008379 0.000004401 0.000004800 0.000005049 0.000003571 0.000002786 0.000008798 -0.000002617 -0.000002448 0.000005030 -0.000001462 -0.000005459 -0.000002209 0.000021325 -0.000055922 -0.000007541 0.000006655 0.000016780 -0.000017472 231.0777609999999 AuxInfo=1/0/N:14,12,10,8,7,9,11,13,15,16,4,5,6,2,3,1/E:(11,12)/CRV:13.1,16.4/rA:39P4OOOOO1CCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;s1;;s7;s7;s8;s9;s10;s2s11;s12;s2;s3s15;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s16;s16;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000061900 EM64L-G09RevD.01 3-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C10H23O5P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 231.0777609999999 0 1 AuxInfo=1/0/N:14,12,10,8,7,9,11,13,15,16,4,5,6,2,3,1/E:(11,12)/CRV:13.1,16.4/rA:39P4OOOOO1CCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;s1;;s7;s7;s8;s9;s10;s2s11;s12;s2;s3s15;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s16;s16;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18288.inp" -scrdir="/scratch/" chk=000061900-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000061900 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 31 16 16 16 16 16 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 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 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 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| 0.000103 0.000028 0.088948 0.027310 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.178746e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1249.8505052529 214 488 214 69 69 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 39 39 39 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 0 0 0 0 0 231.0777609999999 AuxInfo=1/0/N:14,12,10,8,7,9,11,13,15,16,4,5,6,2,3,1/E:(11,12)/CRV:13.1,16.4/rA:39P4OOOOO1CCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;s1;;s7;s7;s8;s9;s10;s2s11;s12;s2;s3s15;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s16;s16;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.492683 0.000000 1.757071 3.052766 0.000000 1.677460 2.544898 2.709159 0.000000 1.733880 4.347836 2.735497 2.628192 0.000000 1.579283 4.773006 2.761413 2.826152 2.792279 0.000000 7.310751 5.013345 7.666609 5.727815 8.249115 8.051345 0.000000 8.745971 6.368611 9.029767 7.205225 9.760159 9.396745 1.544979 0.000000 6.530848 3.833916 6.582933 5.068373 7.574613 7.360589 1.545587 2.579821 0.000000 9.691389 7.592519 10.179283 8.104117 10.610127 10.274737 2.579530 1.545422 3.962279 0.000000 5.115998 2.443070 5.217966 3.626464 6.060679 6.099827 2.570520 3.956450 1.546951 5.149975 0.000000 11.119522 8.931266 11.535601 9.563358 12.102339 11.649427 3.963571 2.582283 5.162098 1.545681 6.500077 0.000000 4.706416 1.482245 4.309716 3.568308 5.733220 5.775110 3.929822 5.128827 2.549040 6.473370 1.530701 7.711074 0.000000 12.146296 10.167838 12.713143 10.569044 13.046713 12.626221 5.155160 3.960468 6.502754 2.575646 7.725530 1.544049 9.034400 0.000000 3.636926 1.476536 2.481447 3.356916 4.429988 4.886470 6.350784 7.613324 5.035503 8.921361 3.803891 10.194489 2.491072 11.492550 0.000000 2.798345 2.448204 1.480239 3.127060 3.245061 4.122875 7.436994 8.803022 6.263692 10.010844 4.875088 11.362476 3.803152 12.582529 1.528767 0.000000 7.478894 5.138120 7.890872 5.830175 8.201429 8.358702 1.109764 2.180584 2.180286 2.809694 2.800905 4.253115 4.220608 5.274919 6.521178 7.531402 0.000000 6.894775 5.112478 7.464691 5.330705 7.877336 7.476665 1.109530 2.179932 2.178968 2.808042 2.788726 4.250306 4.213760 5.270595 6.498588 7.434980 1.775527 0.000000 9.275372 6.570828 9.392733 7.741582 10.241619 10.042718 2.181650 1.110454 2.811257 2.180001 4.253973 2.811179 5.254311 4.250711 7.725753 9.008459 2.537232 3.096595 0.000000 8.808968 6.548937 9.035492 7.370675 9.981907 9.319119 2.180651 1.110264 2.808809 2.179384 4.244280 2.809217 5.247061 4.247343 7.704824 8.926028 3.096367 2.535674 1.776714 0.000000 6.624049 4.133802 6.599487 5.309604 7.866907 7.270528 2.178120 2.801609 1.109829 4.243963 2.185788 5.272071 2.785479 6.674871 5.179811 6.443195 3.093903 2.534912 3.126393 2.572669 0.000000 7.216664 4.151365 7.065143 5.797013 8.176159 8.163236 2.179370 2.812324 1.110161 4.252970 2.188209 5.285666 2.783857 6.687958 5.195461 6.540359 2.530317 3.093880 2.586783 3.139417 1.778724 0.000000 9.821897 7.678554 10.352425 8.179748 10.576136 10.520249 2.810060 2.181316 4.252639 1.110239 5.271550 2.179763 6.656837 2.802972 9.046594 10.084389 2.583147 3.133379 2.536045 3.095938 4.781288 4.445276 0.000000 9.380783 7.657802 10.027488 7.827647 10.322762 9.830170 2.807691 2.180730 4.249429 1.110134 5.261802 2.179364 6.649252 2.800335 9.026738 10.008752 3.132241 2.578915 3.095991 2.535486 4.437815 4.786484 1.775689 0.000000 5.337579 2.675839 5.526936 3.770123 5.979826 6.484909 2.809183 4.256140 2.187782 5.280119 1.106764 6.692382 2.162715 7.817560 4.069611 5.003579 2.583165 3.119371 4.459580 4.788788 3.102838 2.547517 5.166182 5.450783 0.000000 4.513200 2.653602 4.923163 2.978749 5.559954 5.325375 2.807807 4.245647 2.184252 5.271289 1.107578 6.678404 2.164743 7.804398 4.051893 4.880754 3.139557 2.568251 4.788280 4.432776 2.536192 3.102449 5.457990 5.147061 1.779594 0.000000 11.540140 9.076407 11.821688 9.973216 12.493355 12.176047 4.251799 2.810451 5.281415 2.178857 6.685061 1.109427 7.795061 2.181848 10.278710 11.522237 4.445790 4.784860 2.582488 3.132868 5.451628 5.169255 2.533213 3.093725 6.823162 7.035426 0.000000 11.165184 9.056165 11.535727 9.684699 12.277886 11.583303 4.248115 2.807379 5.275913 2.178365 6.674838 1.109288 7.785592 2.181722 10.258278 11.453417 4.784102 4.440126 3.130988 2.577153 5.149821 5.462166 3.093648 2.534020 7.038855 6.794918 1.774911 0.000000 5.567591 2.109799 4.956671 4.498974 6.439400 6.730794 4.271888 5.317583 2.841824 6.716376 2.193497 7.864000 1.109050 9.233183 2.728276 4.167222 4.447862 4.797023 5.208427 5.508169 3.187759 2.621941 6.832492 7.061793 2.515649 3.098915 7.790703 7.989312 0.000000 4.819267 2.117943 4.306218 3.896960 6.097798 5.648220 4.251944 5.278438 2.809925 6.685313 2.193613 7.821069 1.110519 9.195813 2.732535 4.058407 4.786713 4.442649 5.460700 5.159846 2.587195 3.134318 7.040398 6.808064 3.098774 2.540672 7.945294 7.736992 1.805304 0.000000 12.287108 10.269017 12.888625 10.664003 13.056271 12.861771 5.310438 4.281483 6.718467 2.838750 7.843700 2.198055 9.202425 1.106501 11.626278 12.678072 5.195730 5.486584 4.473887 4.810518 7.061132 6.845498 2.612592 3.156325 7.778676 7.968190 2.550952 3.108191 9.353015 9.491271 0.000000 13.146657 11.097983 13.661443 11.585213 14.089729 13.603459 6.095770 4.780456 7.358289 3.539249 8.658100 2.204503 9.906033 1.105565 12.384412 13.523627 6.263981 6.261798 4.938007 4.937409 7.454148 7.467166 3.817400 3.819073 8.789328 8.775407 2.526989 2.532753 10.056210 10.014094 1.787351 0.000000 11.944103 10.259522 12.634449 10.403910 12.860553 12.309182 5.315719 4.284702 6.720721 2.846080 7.843336 2.198251 9.201550 1.106414 11.615851 12.624028 5.499152 5.196865 4.816303 4.469644 6.834703 7.075746 3.171425 2.617998 7.978962 7.764883 3.108263 2.544949 9.526300 9.322787 1.785512 1.787041 0.000000 3.936364 2.123788 2.627970 3.822585 5.029253 4.901124 6.528588 7.672948 5.127511 9.047222 4.096744 10.237672 2.676239 11.589508 1.108563 2.170609 6.873322 6.650671 7.803123 7.605785 5.033538 5.314204 9.302157 9.135431 4.615052 4.288740 10.335689 10.182753 2.973842 2.447544 11.824726 12.433892 11.697331 0.000000 4.631737 2.112148 3.428367 4.283774 5.186673 5.947969 6.645454 7.841415 5.289601 9.183048 4.177677 10.410151 2.824334 11.736606 1.109243 2.176225 6.720873 6.959182 7.800133 8.004720 5.534488 5.219134 9.240875 9.412177 4.286644 4.666602 10.379159 10.528834 2.606923 3.221864 11.817911 12.601234 11.957546 1.810728 0.000000 3.618197 3.395396 2.063810 4.195330 3.886213 4.780660 8.404898 9.725246 7.157780 10.983550 5.835559 12.300014 4.631802 13.558540 2.158771 1.103341 8.506721 8.457850 9.865044 9.820983 7.294774 7.338115 11.064911 11.023582 5.967790 5.918010 12.410795 12.371116 4.829244 4.803478 13.661274 14.477918 13.633408 2.562137 2.440277 0.000000 2.855863 2.639224 2.146837 2.994873 2.753164 4.362117 7.444386 8.883041 6.411375 9.993715 4.931865 11.404698 4.096681 12.550560 2.187758 1.107543 7.382325 7.438059 9.090212 9.133643 6.761856 6.685121 9.950751 9.988263 4.823099 4.935868 11.566547 11.596383 4.428080 4.597838 12.553940 13.529611 12.591278 3.095489 2.595796 1.797917 0.000000 2.329460 1.509016 2.670457 1.045161 3.268436 3.587014 5.202946 6.665623 4.346597 7.697707 2.855246 9.126699 2.579883 10.228679 2.509419 2.679908 5.314000 4.989180 7.087472 6.845282 4.625762 4.960162 7.776234 7.554128 3.036632 2.463607 9.438825 9.254528 3.467275 3.016267 10.325000 11.218344 10.165792 3.045536 3.381633 3.779501 2.652023 0.000000 2.309975 5.286270 3.286812 3.476098 0.991235 2.858259 9.148261 10.651308 8.499539 11.468904 7.001890 12.960370 6.665349 13.873409 5.261963 3.971357 9.120166 8.719720 11.168959 10.842321 8.746530 9.130764 11.449534 11.129095 6.949419 6.446414 13.388512 13.113914 7.386765 6.960859 13.894281 14.920030 13.640040 5.776388 6.024394 4.443700 3.562525 4.192114 0.000000 C10H23O5P 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 0 0 0 0 0 231.0777609999999 AuxInfo=1/0/N:14,12,10,8,7,9,11,13,15,16,4,5,6,2,3,1/E:(11,12)/CRV:13.1,16.4/rA:39P4OOOOO1CCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;s1;;s7;s7;s8;s9;s10;s2s11;s12;s2;s3s15;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s16;s16;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9422092 0.1059609 0.0987382 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= 10731 NPrTT= 52407 LenC2= 8407 LenP2D= 25796. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 1.56D-03 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 200 200 200 200 200 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1110.55192429925 -1110.38135022538 0.170574073878 -1110.78181132454 -0.400461099161 -1109.36719446458 1.414616859956 -1111.10572650574 -1.738532041162 -1111.17324712965 -0.067520623911 -1111.17589987556 -0.002652745906 -1111.17700648460 -0.001106609041 -1111.17711401062 -0.000107526022 -1111.17712595215 -0.000011941529 -1111.17709889584 0.000027056312 -1111.17709455990 0.000004335937 -1111.17709954429 -0.000004984387 -1111.17709960032 -0.000000056028 -1111.17709962338 -0.000000023063 -1111.17709963175 -0.000000008370 -1111.17709963193 -0.000000000179 -1111.17709963192 0.000000000011 -1111.17709963196 -0.000000000042 -1111.17709963 19 1.106316372006e+03 -5.111059552434e+03 1.643715575544e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=269754539. IVT= 158944 IEndB= 158944 NGot= 402653184 MDV= 137867726 LenX= 137867726 LenY= 137821489 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= 23005 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 402652576 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=269607080. 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.00D-14 1.00D-09 XBig12= 1.49D+02 3.28D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.00D-14 1.00D-09 XBig12= 3.26D+01 1.83D+00. 117 vectors produced by pass 2 Test12= 1.00D-14 1.00D-09 XBig12= 8.91D-02 6.31D-02. 116 vectors produced by pass 3 Test12= 1.00D-14 1.00D-09 XBig12= 3.20D-05 6.35D-04. 52 vectors produced by pass 4 Test12= 1.00D-14 1.00D-09 XBig12= 4.22D-09 5.01D-06. 6 vectors produced by pass 5 Test12= 1.00D-14 1.00D-09 XBig12= 4.30D-13 1.30D-07. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 525 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 151.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 185.871 0.797 146.919 -0.569 2.572 122.369 233.233 6.942 243.667 6.703 16.230 229.330 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1952.900S Sat Jun 3 08:04:52 2017 -76.51584 -18.81462 -18.79267 -18.79064 -18.77002 -18.74188 -9.98048 -9.97738 -9.97251 -9.90998 -9.90578 -9.89557 -9.89163 -9.88956 -9.88824 -9.88004 -6.48431 -4.70086 -4.70043 -4.70019 -0.98776 -0.97107 -0.93156 -0.91770 -0.87576 -0.74765 -0.72586 -0.70681 -0.67781 -0.63644 -0.60336 -0.58731 -0.55981 -0.54749 -0.52402 -0.51345 -0.49313 -0.47899 -0.47681 -0.45882 -0.43844 -0.42490 -0.41088 -0.40975 -0.39334 -0.38270 -0.37709 -0.37289 -0.36204 -0.35949 -0.34857 -0.33122 -0.33022 -0.32736 -0.32485 -0.31440 -0.30091 -0.29939 -0.29695 -0.28499 -0.28305 -0.27976 -0.27552 -0.27099 -0.26908 -0.26007 -0.24705 -0.24014 -0.23359 -0.05282 0.01350 0.01979 0.04067 0.05918 0.06527 0.06951 0.07549 0.08535 0.08760 0.09179 0.10291 0.10567 0.11301 0.12009 0.12675 0.12810 0.14294 0.14879 0.15209 0.15325 0.15744 0.16418 0.16617 0.17339 0.17476 0.17947 0.18075 0.18938 0.19185 0.19777 0.20375 0.20969 0.22020 0.22291 0.23338 0.23800 0.23970 0.25636 0.26106 0.27778 0.28297 0.28993 0.29382 0.30064 0.30227 0.30514 0.31534 0.31908 0.32188 0.33780 0.36161 0.36301 0.36590 0.37348 0.38745 0.41009 0.41596 0.41860 0.43093 0.44163 0.45922 0.46730 0.47780 0.48672 0.49129 0.49635 0.51496 0.52992 0.53840 0.56917 0.60507 0.61519 0.63996 0.65920 0.68898 0.71049 0.72681 0.74767 0.75648 0.79508 0.80945 0.82576 0.83703 0.85464 0.86596 0.87191 0.87524 0.90455 0.91826 0.93884 0.95370 0.95645 0.96003 0.97606 0.97798 0.99355 1.00531 1.01024 1.03042 1.05903 1.06899 1.08334 1.09145 1.09633 1.11331 1.12219 1.13643 1.14998 1.16170 1.16473 1.16708 1.17970 1.20086 1.21679 1.23436 1.27942 1.29854 1.39321 1.45404 1.51135 1.52436 1.56114 1.71207 1.81063 4.59316 4.60310 4.70264 6.14039 22.44134 22.47649 22.52607 22.55911 22.57659 22.60723 22.63667 22.65942 22.67381 22.68301 41.40564 41.43915 41.47445 41.51431 41.57965 166.48176 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 35 36 37 38 39 P O O O O O 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 H H H H H H 1.376296 -0.370749 -0.498274 -0.709959 -0.671933 -0.603250 -0.377080 -0.372021 -0.375051 -0.353111 -0.406353 -0.356410 -0.254049 -0.695223 -0.198967 -0.344922 0.195762 0.201477 0.188725 0.191076 0.196108 0.192169 0.188903 0.191208 0.220046 0.230589 0.194083 0.195538 0.210494 0.214353 0.209850 0.215872 0.211270 0.226738 0.210220 0.236293 0.252613 0.445201 0.392466 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 P O O O O O C C C C C C C C C C 1.376296 -0.370749 -0.498274 -0.264759 -0.279467 -0.603250 0.020159 0.007779 0.013226 0.026999 0.044282 0.033211 0.170799 -0.058230 0.237992 0.143985 0.00000 1.00467098e+00 2.52124022e+00 6.23950366e-01 1.85870734e+02 7.97138926e-01 1.46919183e+02 -5.69099818e-01 2.57208260e+00 1.22369336e+02 -6.4734 -4.4400 -0.0018 -0.0010 0.0004 5.7399 16.7784 21.7153 29.3729 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 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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.2876 21.6521 29.2881 34.5698 46.7458 69.0513 76.3038 85.3965 111.2947 120.3748 135.4584 143.0332 163.1937 194.8746 206.8019 214.0779 229.7734 247.0846 249.6737 293.5073 302.6510 332.6969 348.2427 374.1243 394.0434 421.4891 447.7713 491.4517 520.2771 590.4415 694.5945 722.2043 730.4414 753.9057 791.7308 798.6680 823.1063 860.9040 868.9985 878.9923 888.8612 939.1834 975.0727 991.9626 1005.3110 1010.3570 1016.3595 1024.6268 1041.8895 1055.6427 1077.3136 1077.8968 1081.1534 1097.4050 1105.1060 1127.6178 1154.9796 1188.9451 1207.2605 1220.2878 1224.7489 1251.5638 1260.1920 1265.1551 1281.4344 1283.6991 1292.6226 1294.8096 1302.1785 1328.5671 1346.0720 1353.3872 1355.4438 1356.4775 1384.0904 1389.3529 1399.8217 1454.8107 1456.0661 1461.2026 1461.8221 1466.7422 1471.0464 1476.0125 1476.9856 1481.7625 1487.6978 1491.0491 2641.9019 2950.2656 2952.6414 2954.2023 2956.9059 2963.5612 2968.2086 2970.7061 2972.1044 2985.8052 2989.7070 2994.8518 3002.8716 3005.0567 3011.6381 3024.0412 3036.2683 3039.0039 3060.9844 3068.6659 3071.2822 3083.5864 3593.5139 6.2608 6.3697 4.1011 1.7066 4.3040 2.1655 2.5792 3.3606 1.9159 2.8358 2.7251 1.9807 4.8934 4.2803 3.4456 3.6094 1.1131 4.8463 2.4681 3.0601 2.0700 3.9215 7.0964 5.1275 3.6191 5.0652 3.2874 3.0810 2.8819 6.8740 11.6546 1.0622 1.0824 1.1107 6.8552 1.1678 2.1818 1.2819 2.0866 1.4330 1.8706 1.1940 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