Gaussian 09 GINC-KIMIK2065 CBGUSER 000198972 EM64L-G09RevD.01 3-Nov-2017 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 285.1714609999998 0 1 AuxInfo=1/0/N:16,17,18,11,12,14,10,13,19,15,8,9,7,6,4,5,3,2,1/E:(1,2)(4,5)(15,16)/CRV:6.3,7.3,8.3,9.2,10.3,11.3,12.3,13.1,18.4,19.1/rA:35S1P4OOOON1C3C3C3CCC3C3C3CCCC2HHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;;;s3;s6s8;s8;s4;s5;s9;s10;s13s14;s11;s12;s6;s7s15;s11;s11;s12;s12;s10;s13;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29482.inp" -scrdir="/scratch/" chk=000198972.chk nprocshared=4 mem=3GB #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 000198972 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 32 31 16 16 16 16 14 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 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 0 1 0 0 0 0 2 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 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 1 2 2 2 3 4 5 6 6 7 8 8 9 10 10 11 11 11 12 12 12 13 13 14 14 15 16 16 16 17 17 17 18 18 18 2 3 4 5 8 11 12 9 18 19 9 10 13 14 24 16 20 21 17 22 23 15 25 15 26 19 27 28 29 30 31 32 33 34 35 1.9056 1.6693 1.6341 1.6333 1.3921 1.4613 1.4695 1.3702 1.4535 1.156 1.4244 1.3934 1.3969 1.4001 1.0927 1.5136 1.1069 1.1111 1.5159 1.1065 1.1079 1.4067 1.0882 1.4008 1.0902 1.4363 1.0959 1.1011 1.1043 1.096 1.0988 1.1001 1.0953 1.0925 1.0979 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 1 3 3 4 2 2 2 9 3 3 9 6 6 8 8 8 14 4 4 4 16 16 20 5 5 5 17 17 22 9 9 15 10 10 15 13 13 14 11 11 11 27 27 28 12 12 12 30 30 31 6 6 6 33 33 34 2 2 2 2 2 2 3 4 5 6 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 3 4 5 4 5 5 8 11 12 18 9 10 10 8 13 13 14 24 24 16 20 21 20 21 21 17 22 23 22 23 23 15 25 25 15 26 26 14 19 19 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 117.2296 117.8901 117.8785 101.3122 98.7191 100.4614 113.6782 117.7893 116.435 116.9926 119.9505 118.7473 121.0471 114.71 125.7742 119.4718 119.3363 119.6299 121.0329 111.433 110.1184 99.6109 113.2624 112.1633 109.4283 102.559 108.7893 109.6419 112.1529 112.1892 111.1152 118.8638 121.0083 120.1269 119.7044 119.849 120.4458 121.5505 118.8838 119.5655 111.4193 111.3858 113.0747 107.4484 107.1241 106.0452 111.4889 111.3399 111.0097 108.1801 108.1522 106.4675 110.2893 109.9559 101.4696 112.5074 110.5877 111.4963 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A59 A60 7 7 19 19 15 15 25 25 -1 -2 179.9569 estimate D2E/DX2|estimate D2E/DX2 180.0115 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 1 4 5 1 3 5 1 3 4 2 2 2 2 2 2 2 2 18 18 9 9 9 3 3 10 10 3 3 9 9 6 6 8 8 8 8 24 24 4 4 4 20 20 20 21 21 21 5 5 5 22 22 22 23 23 23 9 9 25 25 10 10 26 26 2 2 2 2 2 2 2 2 2 3 3 4 4 4 5 5 5 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 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 14 14 14 14 3 3 3 4 4 4 5 5 5 8 8 11 11 11 12 12 12 9 9 18 18 18 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 15 15 15 15 15 15 15 15 8 8 8 11 11 11 12 12 12 9 10 16 20 21 17 22 23 8 13 33 34 35 6 13 6 13 14 24 14 24 15 25 15 25 15 26 15 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 14 19 14 19 13 19 13 19 -32.8696 -162.6194 94.7881 -49.9749 79.3574 -179.4479 -47.1143 -174.3298 82.3661 84.5467 -101.1936 -71.9652 54.5941 169.5116 178.0887 -62.9734 58.7258 -157.9234 24.5155 53.6603 -70.9808 170.8897 -1.6259 176.1012 -175.7512 1.976 -175.4605 4.889 -1.2661 179.0835 176.1423 -3.5032 -1.3127 179.0418 -0.0705 -179.7305 179.5749 -0.0851 -162.0666 -42.0975 77.2089 73.1155 -166.9154 -47.609 -51.3604 68.6087 -172.0849 176.0968 -62.9857 55.4425 59.5464 -179.5361 -61.1079 -66.3361 54.5814 173.0096 -0.0023 -179.8311 179.6464 -0.1824 0.7129 -179.4594 -179.6291 0.1985 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 169 210 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 35 35 35 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= 11935 NPrTT= 59098 LenC2= 10525 LenP2D= 32257. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 4.90D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 169 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00054 0.00352 0.00562 0.00716 0.00815 0.00958 0.01447 0.01919 0.01988 0.02011 0.02038 0.02061 0.02075 0.02111 0.02138 0.02180 0.02487 0.02697 0.02977 0.05319 0.05542 0.05592 0.05647 0.05661 0.05797 0.05827 0.05879 0.06247 0.07809 0.09980 0.10606 0.11159 0.11771 0.12687 0.13295 0.13392 0.13978 0.15362 0.15877 0.15968 0.15997 0.16001 0.16002 0.16012 0.16027 0.16049 0.16145 0.16345 0.16356 0.16786 0.19942 0.20751 0.21460 0.22304 0.22518 0.23388 0.23584 0.24721 0.24940 0.25516 0.25709 0.26153 0.27505 0.28824 0.30965 0.31283 0.32549 0.32774 0.32935 0.32978 0.33067 0.33496 0.33603 0.33725 0.33921 0.33966 0.34163 0.34230 0.34440 0.34532 0.34680 0.34802 0.35087 0.36632 0.38209 0.39988 0.40551 0.40838 0.41887 0.43299 0.44346 0.44800 0.45528 0.46115 0.46715 0.47422 0.51541 0.60817 1.29939 RFO step: Lambda=-2.60409640D-06. 1 2 3 0.00222275 0.00000312 0.00000000 0.00000418 0.00000384 0.00000384 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 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 3.89931 3.32495 3.24852 3.25471 2.65978 2.83072 2.83029 2.63000 2.77587 2.26044 2.69873 2.65977 2.66826 2.66225 2.06771 2.89066 2.09331 2.08303 2.88201 2.08921 2.09233 2.68805 2.06524 2.68221 2.06589 2.72082 2.09126 2.08465 2.08587 2.08941 2.08439 2.08423 2.09026 2.09115 2.07711 2.07667 2.05538 2.06259 1.74629 1.70105 1.75516 2.12411 2.07326 2.06114 2.05118 2.07549 2.09674 2.10819 2.02597 2.18039 2.07681 2.10004 2.06397 2.11917 1.94685 1.89688 1.79104 1.95405 1.95761 1.90993 1.85157 1.88798 1.90055 1.95427 1.95641 1.91038 2.09413 2.11172 2.07733 2.08299 2.10636 2.09384 2.10421 2.08291 2.09607 1.90732 1.93087 1.94429 1.89224 1.89823 1.88987 1.91382 1.93401 1.93218 1.89341 1.89235 1.89712 1.93740 1.93893 1.83131 1.92158 1.91640 1.91633 3.13998 3.14313 -0.66691 -2.93100 1.56880 -0.67729 1.60045 -2.94390 -0.84617 -3.09157 1.41584 1.73616 -1.48464 -1.42262 0.74005 2.76152 2.96363 -1.21996 0.85479 -3.07996 0.06751 1.03782 -1.10654 3.10688 -0.07315 3.06293 -3.13500 0.00108 -3.06234 0.07873 -0.00146 3.13961 3.13561 -0.00828 0.00006 3.13935 0.00067 3.14035 -3.14038 -0.00069 -3.06519 -0.98305 1.12007 1.08797 -3.11308 -1.00996 -1.06705 1.01510 3.11822 3.11744 -1.07607 1.03023 1.06146 -3.13206 -1.02575 -1.09340 0.99627 3.10258 -0.00083 -3.13998 -3.14017 0.00387 0.00047 3.13960 -3.13923 -0.00010 0.00001 -0.00007 -0.00008 -0.00012 0.00010 0.00031 0.00023 -0.00001 0.00011 0.00026 -0.00010 -0.00007 0.00009 0.00011 0.00002 -0.00003 -0.00001 -0.00006 -0.00004 -0.00004 -0.00004 0.00005 -0.00002 0.00001 0.00001 0.00006 0.00007 0.00001 0.00005 0.00000 0.00004 0.00003 0.00007 0.00006 0.00000 -0.00021 0.00007 0.00008 0.00021 -0.00007 -0.00009 -0.00029 0.00028 0.00013 0.00016 -0.00008 0.00004 0.00004 -0.00011 0.00011 0.00000 0.00001 0.00003 -0.00005 0.00013 -0.00008 -0.00008 0.00002 0.00001 0.00000 0.00000 -0.00004 -0.00006 0.00003 0.00006 -0.00001 0.00000 0.00003 -0.00003 -0.00002 -0.00001 0.00004 -0.00002 0.00000 0.00003 -0.00001 0.00004 0.00004 -0.00001 -0.00004 -0.00002 -0.00004 -0.00001 0.00003 0.00002 0.00001 -0.00001 0.00002 0.00007 0.00001 -0.00002 -0.00004 -0.00005 0.00005 -0.00001 0.00008 -0.00006 0.00001 0.00001 -0.00004 -0.00008 -0.00010 0.00016 -0.00002 0.00014 0.00014 0.00001 0.00005 -0.00002 0.00001 0.00003 -0.00003 0.00002 0.00002 0.00004 0.00000 0.00001 0.00002 0.00002 0.00002 0.00003 -0.00002 0.00000 -0.00003 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00002 -0.00001 0.00000 -0.00002 -0.00002 0.00001 -0.00002 -0.00001 0.00002 -0.00003 -0.00003 0.00000 0.00001 0.00000 0.00000 0.00004 0.00003 0.00003 -0.00002 -0.00003 -0.00003 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00106 0.00058 0.00004 -0.00010 -0.00032 0.00004 -0.00002 -0.00029 -0.00011 -0.00022 -0.00018 -0.00010 -0.00012 -0.00003 -0.00003 -0.00006 -0.00007 0.00014 0.00006 0.00000 -0.00006 -0.00008 -0.00004 -0.00003 -0.00002 0.00000 -0.00001 -0.00006 0.00001 0.00000 -0.00009 -0.00006 -0.00009 -0.00005 0.00001 -0.00028 0.00014 0.00062 0.00101 -0.00136 -0.00033 -0.00187 -0.00018 -0.00041 0.00017 0.00104 -0.00097 -0.00007 -0.00061 0.00035 0.00025 -0.00001 -0.00003 0.00005 -0.00004 -0.00002 -0.00001 -0.00009 0.00013 0.00003 -0.00052 0.00029 -0.00001 -0.00005 0.00017 0.00011 -0.00029 0.00029 -0.00001 -0.00008 0.00012 -0.00004 0.00018 -0.00009 -0.00010 -0.00006 0.00006 0.00004 -0.00018 -0.00017 0.00029 0.00035 -0.00022 0.00004 -0.00004 0.00001 -0.00015 -0.00001 0.00008 -0.00016 0.00009 -0.00012 0.00010 -0.00044 0.00024 0.00954 0.00859 0.00907 0.00239 0.00303 0.00173 0.00106 0.00212 0.00141 -0.01327 -0.01336 -0.00231 -0.00246 -0.00244 0.00468 0.00449 0.00478 0.00236 0.00304 -0.00176 -0.00193 -0.00200 0.00078 0.00015 0.00092 0.00028 -0.00024 0.00026 -0.00027 0.00023 -0.00072 -0.00031 -0.00002 0.00039 0.00001 0.00009 -0.00051 -0.00043 -0.00068 -0.00090 -0.00047 -0.00057 -0.00078 -0.00035 -0.00064 -0.00085 -0.00042 0.00185 0.00190 0.00159 0.00184 0.00189 0.00158 0.00161 0.00165 0.00135 -0.00024 -0.00006 -0.00065 -0.00047 0.00025 0.00007 0.00016 -0.00002 -0.00091 -0.00052 -0.00015 -0.00012 0.00039 0.00036 0.00038 0.00023 0.00017 0.00018 0.00015 0.00002 0.00013 0.00014 0.00004 -0.00009 0.00002 -0.00018 -0.00013 -0.00004 0.00000 0.00013 0.00003 -0.00002 0.00003 0.00007 0.00008 0.00006 0.00006 -0.00001 0.00015 0.00009 0.00014 0.00006 -0.00001 -0.00008 -0.00004 -0.00064 -0.00047 0.00124 0.00021 0.00119 0.00041 0.00030 0.00001 -0.00099 0.00094 0.00005 0.00045 -0.00022 -0.00022 0.00004 0.00014 -0.00018 0.00009 -0.00020 -0.00021 0.00021 0.00003 0.00002 0.00044 -0.00047 -0.00023 0.00019 0.00003 0.00002 0.00026 -0.00027 0.00001 0.00006 -0.00018 0.00012 -0.00019 0.00011 0.00008 0.00004 0.00018 -0.00003 0.00015 -0.00010 -0.00024 -0.00033 0.00011 0.00008 0.00002 0.00005 0.00007 0.00000 0.00002 0.00020 -0.00007 0.00000 -0.00014 0.00057 -0.00081 -0.00722 -0.00670 -0.00709 -0.00172 -0.00225 -0.00102 -0.00057 -0.00106 -0.00088 0.01187 0.01195 0.00250 0.00269 0.00254 -0.00407 -0.00386 -0.00423 -0.00253 -0.00327 0.00269 0.00276 0.00279 -0.00060 0.00009 -0.00073 -0.00004 0.00002 -0.00036 0.00006 -0.00032 0.00067 0.00030 -0.00009 -0.00046 0.00004 0.00008 0.00043 0.00048 -0.00133 -0.00100 -0.00120 -0.00129 -0.00096 -0.00116 -0.00150 -0.00118 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0.00077 0.00072 0.00050 0.00105 0.00053 -0.00141 -0.00140 0.00019 0.00023 0.00009 0.00061 0.00063 0.00055 -0.00017 -0.00023 0.00092 0.00082 0.00079 0.00019 0.00024 0.00018 0.00024 -0.00022 -0.00010 -0.00021 -0.00009 -0.00005 0.00000 -0.00011 -0.00007 0.00004 0.00018 -0.00008 0.00005 -0.00201 -0.00190 -0.00167 -0.00185 -0.00174 -0.00151 -0.00214 -0.00203 -0.00180 0.00113 0.00105 0.00096 0.00132 0.00124 0.00116 0.00089 0.00082 0.00073 -0.00006 -0.00002 -0.00010 -0.00006 0.00009 0.00005 -0.00004 -0.00008 3.89946 3.32501 3.24841 3.25449 2.65985 2.83112 2.83065 2.62995 2.77593 2.26040 2.69870 2.65969 2.66827 2.66236 2.06771 2.89051 2.09327 2.08299 2.88194 2.08917 2.09226 2.68811 2.06523 2.68217 2.06590 2.72090 2.09133 2.08465 2.08595 2.08940 2.08445 2.08426 2.09031 2.09117 2.07711 2.07633 2.05550 2.06257 1.74685 1.70091 1.75502 2.12342 2.07349 2.06103 2.05136 2.07553 2.09671 2.10818 2.02581 2.18052 2.07684 2.10007 2.06409 2.11903 1.94691 1.89666 1.79082 1.95418 1.95778 1.90998 1.85149 1.88779 1.90031 1.95441 1.95661 1.91051 2.09411 2.11174 2.07733 2.08297 2.10629 2.09392 2.10421 2.08292 2.09605 1.90731 1.93111 1.94430 1.89222 1.89796 1.88991 1.91384 1.93390 1.93230 1.89340 1.89242 1.89705 1.93739 1.93904 1.83135 1.92161 1.91628 1.91629 3.14011 3.14257 -0.66460 -2.92910 1.57077 -0.67662 1.60122 -2.94318 -0.84567 -3.09052 1.41637 1.73475 -1.48605 -1.42243 0.74028 2.76161 2.96424 -1.21932 0.85534 -3.08012 0.06729 1.03874 -1.10572 3.10768 -0.07296 3.06318 -3.13481 0.00133 -3.06255 0.07863 -0.00167 3.13952 3.13557 -0.00829 -0.00005 3.13928 0.00071 3.14053 -3.14046 -0.00064 -3.06720 -0.98495 1.11840 1.08611 -3.11482 -1.01147 -1.06919 1.01307 3.11642 3.11857 -1.07502 1.03119 1.06278 -3.13081 -1.02459 -1.09250 0.99709 3.10331 -0.00089 -3.14000 -3.14026 0.00381 0.00056 3.13965 -3.13927 -0.00018 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000313 0.000074 0.009480 0.002223 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.652678e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 2 2 2 3 4 5 6 6 7 8 8 9 10 10 11 11 11 12 12 12 13 13 14 14 15 16 16 16 17 17 17 18 18 18 2 3 4 5 8 11 12 9 18 19 9 10 13 14 24 16 20 21 17 22 23 15 25 15 26 19 27 28 29 30 31 32 33 34 35 2.0634 1.7595 1.719 1.7223 1.4075 1.498 1.4977 1.3917 1.4689 1.1962 1.4281 1.4075 1.412 1.4088 1.0942 1.5297 1.1077 1.1023 1.5251 1.1056 1.1072 1.4225 1.0929 1.4194 1.0932 1.4398 1.1066 1.1032 1.1038 1.1057 1.103 1.1029 1.1061 1.1066 1.0992 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 1 1 1 3 3 4 2 2 2 9 3 3 9 6 6 8 8 8 14 4 4 4 16 16 20 5 5 5 17 17 22 9 9 15 10 10 15 13 13 14 11 11 11 27 27 28 12 12 12 30 30 31 6 6 6 33 33 34 2 2 2 2 2 2 3 4 5 6 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 3 4 5 4 5 5 8 11 12 18 9 10 10 8 13 13 14 24 24 16 20 21 20 21 21 17 22 23 22 23 23 15 25 25 15 26 26 14 19 19 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 118.9843 117.7643 118.1777 100.0552 97.4628 100.5631 121.7026 118.7893 118.0946 117.5242 118.9167 120.1345 120.7904 116.0798 124.9271 118.9923 120.3236 118.257 121.4194 111.5465 108.683 102.619 111.9591 112.163 109.4307 106.0874 108.1732 108.8934 111.9711 112.0942 109.4564 119.9846 120.9928 119.0224 119.3466 120.6853 119.968 120.5625 119.3417 120.0957 109.2814 110.6306 111.3997 108.4173 108.7607 108.2813 109.654 110.8104 110.706 108.4846 108.4237 108.6971 111.005 111.0927 104.9265 110.0983 109.8016 109.7974 -DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-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 = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A59 7 19 15 25 -1 179.9079 -DE/DX|=|0.0001 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 1 4 5 1 3 5 1 3 4 2 2 2 2 2 2 2 2 18 18 9 9 9 3 3 10 10 3 3 9 9 6 6 8 8 8 8 24 24 4 4 4 20 20 20 21 21 21 5 5 5 22 22 22 23 23 23 9 9 25 25 10 10 26 2 2 2 2 2 2 2 2 2 3 3 4 4 4 5 5 5 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 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 14 14 14 3 3 3 4 4 4 5 5 5 8 8 11 11 11 12 12 12 9 9 18 18 18 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 15 15 15 15 15 15 15 8 8 8 11 11 11 12 12 12 9 10 16 20 21 17 22 23 8 13 33 34 35 6 13 6 13 14 24 14 24 15 25 15 25 15 26 15 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 14 19 14 19 13 19 13 -38.2114 -167.9338 89.8855 -38.8057 91.6989 -168.6732 -48.482 -177.1338 81.1215 99.4745 -85.0638 -81.5103 42.4018 158.2233 169.8034 -69.8984 48.9759 -176.4685 3.8683 59.4627 -63.4 178.0113 -4.1912 175.4931 -179.6221 0.0621 -175.459 4.5106 -0.0834 179.8861 179.6573 -0.4746 0.0032 179.8713 0.0382 179.929 -179.9304 -0.0396 -175.6222 -56.3244 64.1756 62.3358 -178.3663 -57.8664 -61.1372 58.1607 178.6606 178.6163 -61.6545 59.028 60.8171 -179.4537 -58.7711 -62.647 57.0822 177.7648 -0.0476 -179.9075 -179.9183 0.2219 0.0271 179.8858 -179.8645 -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 = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 285.1714609999998 AuxInfo=1/0/N:16,17,18,11,12,14,10,13,19,15,8,9,7,6,4,5,3,2,1/E:(1,2)(4,5)(15,16)/CRV:6.3,7.3,8.3,9.2,10.3,11.3,12.3,13.1,18.4,19.1/rA:35S1P4OOOON1C3C3C3CCC3C3C3CCCC2HHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;;;s3;s6s8;s8;s4;s5;s9;s10;s13s14;s11;s12;s6;s7s15;s11;s11;s12;s12;s10;s13;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.905570 0.000000 3.054272 1.669273 0.000000 3.035574 1.634104 2.554779 0.000000 3.034703 1.633277 2.506124 2.511396 0.000000 3.168400 3.317275 2.692723 4.084437 4.745013 0.000000 7.296463 7.655151 6.758954 9.096937 8.077041 5.949735 0.000000 3.237166 2.567300 1.392135 3.819572 3.271952 2.353349 5.369222 0.000000 3.338611 3.345862 2.438638 4.501874 4.420287 1.370238 4.828135 1.424402 0.000000 4.181729 3.467305 2.396993 4.802618 3.558284 3.648876 4.840552 1.393421 2.453126 0.000000 3.462747 2.651820 3.248587 1.461268 3.901980 3.843623 9.477131 4.390340 4.672878 5.602259 0.000000 3.413948 2.638969 3.902490 3.229565 1.469538 5.845467 9.029698 4.580132 5.594886 4.805905 4.581363 0.000000 4.317030 4.594664 3.706591 5.864862 5.486139 2.463116 3.495671 2.436858 1.396931 2.830726 6.049570 6.588134 0.000000 5.002033 4.685637 3.675123 6.099534 4.822839 4.177334 3.502545 2.411170 2.814154 1.400145 6.792371 5.939898 2.450116 0.000000 5.043722 5.130126 4.166849 6.531342 5.635379 3.709960 2.592320 2.776946 2.414010 2.422040 6.968051 6.721200 1.406708 1.400767 0.000000 4.148052 3.243610 3.037981 2.458164 4.572165 3.242787 8.943967 4.048844 4.163859 5.312939 1.513565 5.577741 5.506317 6.415015 6.484863 0.000000 4.801991 3.877630 4.778807 4.437017 2.329470 7.002059 9.469611 5.358857 6.545945 5.216330 5.868812 1.515939 7.419344 6.285147 7.289230 6.748811 0.000000 3.680433 4.414170 4.093858 5.127461 5.902062 1.453464 6.090884 3.653804 2.407898 4.838201 4.645609 6.823211 2.897198 5.094421 4.291183 4.143041 8.075547 0.000000 6.259554 6.522624 5.603016 7.950729 6.974674 4.908479 1.156009 4.213225 3.722256 3.733184 8.352072 7.978608 2.448210 2.451651 1.436311 7.836913 8.468450 5.206700 0.000000 3.001900 2.865147 3.721526 2.114969 4.260174 3.728490 9.411014 4.637825 4.679179 5.908670 1.106857 4.748462 5.978166 6.983050 6.999799 2.199842 6.171600 4.223679 8.322466 0.000000 4.385797 3.493665 4.153738 1.977842 4.463556 4.934187 10.560400 5.391523 5.760935 6.533850 1.111051 4.960411 7.144949 7.781254 8.031628 2.189545 6.162842 5.698831 9.428563 1.810436 0.000000 3.696196 2.891700 4.305794 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-6694.9347 -2237.7639 -833.5584 -122.9721 241.4200 -130.5197 -8.2393 266.2075 -27.4009 -1131.1372 -1046.2552 -512.1557 -25.7095 55.3272 -64.5658 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 0 285.1714609999998 AuxInfo=1/0/N:16,17,18,11,12,14,10,13,19,15,8,9,7,6,4,5,3,2,1/E:(1,2)(4,5)(15,16)/CRV:6.3,7.3,8.3,9.2,10.3,11.3,12.3,13.1,18.4,19.1/rA:35S1P4OOOON1C3C3C3CCC3C3C3CCCC2HHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;;;s3;s6s8;s8;s4;s5;s9;s10;s13s14;s11;s12;s6;s7s15;s11;s11;s12;s12;s10;s13;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.063425 0.000000 3.297282 1.759490 0.000000 3.243083 1.719044 2.665916 0.000000 3.252756 1.722317 2.617130 2.647074 0.000000 3.936561 3.717763 2.722092 4.456750 5.107653 0.000000 7.973518 7.993943 6.855793 9.427734 8.329072 6.028800 0.000000 3.679460 2.771221 1.407494 4.012382 3.428698 2.392479 5.451066 0.000000 4.046922 3.681856 2.442210 4.797178 4.699045 1.391738 4.907770 1.428104 0.000000 4.462371 3.555686 2.439501 4.925694 3.563550 3.696930 4.908250 1.407492 2.465440 0.000000 3.590638 2.771138 3.522683 1.497952 4.067620 4.413322 10.006247 4.757639 5.157041 5.907895 0.000000 3.666294 2.763899 4.055712 3.381579 1.497726 6.379785 9.444739 4.823455 6.027797 4.861124 4.698834 0.000000 5.059704 4.935904 3.725335 6.174314 5.762472 2.486126 3.555505 2.447020 1.411984 2.833094 6.554337 7.042340 0.000000 5.400321 4.844678 3.727541 6.275805 4.882129 4.238106 3.566490 2.442947 2.849836 1.408800 7.161430 6.073933 2.468035 0.000000 5.652831 5.411564 4.220381 6.802000 5.835572 3.762494 2.635967 2.815125 2.454514 2.441165 7.433471 7.059997 1.422457 1.419364 0.000000 4.348620 3.464018 3.459759 2.503358 4.881273 3.684560 9.549010 4.543613 4.650695 5.836746 1.529672 5.822415 6.018046 6.977355 7.049516 0.000000 5.000101 4.037210 4.966718 4.695571 2.415573 7.438315 9.678104 5.541576 6.863301 5.200157 6.101467 1.525092 7.717245 6.284003 7.464878 7.132419 0.000000 4.889337 5.062421 4.190640 5.720366 6.521042 1.468927 6.089013 3.736185 2.446257 4.910060 5.404582 7.729984 2.883813 5.148039 4.305315 4.521284 8.825777 0.000000 6.892125 6.816829 5.659832 8.235372 7.184540 4.955772 1.196172 4.254908 3.764371 3.760083 8.834276 8.343306 2.470537 2.477320 1.439797 8.404801 8.643729 5.191158 0.000000 2.981989 2.867413 3.893702 2.129320 4.309113 4.419572 9.967135 4.951152 5.210849 6.115822 1.107731 4.773815 6.544878 7.287461 7.467421 2.198690 6.266983 5.267730 8.823065 0.000000 4.472000 3.608914 4.440478 2.044594 4.621113 5.480964 11.066059 5.747744 6.222209 6.830393 1.102292 5.036115 7.626863 8.131341 8.474613 2.197071 6.392274 6.440892 9.887303 1.804029 0.000000 4.049488 3.058855 4.463128 3.084280 2.120926 6.774237 10.363378 5.456851 6.615112 5.676371 4.308791 1.105563 7.749381 6.964967 7.898995 5.573997 2.193135 8.112884 9.232872 4.457491 4.416957 0.000000 3.112013 2.903646 4.374180 3.775769 2.131442 6.356714 9.321138 4.978091 6.031231 5.061505 4.892162 1.107212 6.974948 6.156164 7.027064 6.067074 2.195926 7.602512 8.254244 4.712034 5.315805 1.806559 0.000000 4.666484 3.488525 2.645667 4.779525 2.981873 4.545500 5.751008 2.153249 3.443254 1.094183 5.970027 4.206564 3.926792 2.188402 3.444957 6.090373 4.318924 5.857053 4.660921 6.257635 6.781380 5.048192 4.563605 0.000000 5.679213 5.774970 4.621912 6.929862 6.748306 2.779084 3.509815 3.448343 2.185700 3.925709 7.119222 8.002942 1.092877 3.448947 2.173975 6.454389 8.745252 2.580424 2.675009 7.038711 8.202343 8.676696 7.871606 5.019559 0.000000 6.200373 5.627161 4.615238 7.076642 5.377718 5.331181 3.548615 3.436917 3.943018 2.179858 8.072359 6.445509 3.456366 1.093223 2.181722 7.965025 6.404325 6.217631 2.703969 8.213602 9.003179 7.401925 6.550780 2.537100 4.346038 0.000000 5.010120 4.441753 4.502465 3.451633 5.915423 4.247265 10.248801 5.486162 5.393591 6.826544 2.163916 6.763505 6.696598 7.898479 7.838254 1.106649 8.125467 4.773641 9.139957 2.546193 2.538539 6.447254 6.931692 7.146214 6.987758 8.918220 0.000000 5.132605 3.859889 3.563039 2.739586 5.013365 4.138312 9.761202 4.712375 4.957820 5.908441 2.178523 6.037912 6.310033 7.083172 7.250218 1.103151 7.210257 5.057343 8.612889 3.111716 2.538595 5.751248 6.464713 6.071947 6.806225 8.023321 1.792485 0.000000 3.924988 3.194440 2.865601 2.812995 4.740521 2.586033 8.506345 3.712688 3.621362 5.077889 2.188697 5.834540 4.960218 6.108160 6.054431 1.103795 7.111779 3.451060 7.378387 2.548572 3.116125 5.793971 5.994313 5.492446 5.358089 7.137916 1.796873 1.788636 0.000000 5.619402 4.895884 5.990051 5.436428 3.390647 8.398493 10.600844 6.582230 7.867396 6.250855 6.763002 2.163957 8.712613 7.285316 8.454339 7.921288 1.105668 9.756679 9.595846 6.851324 6.945284 2.536375 2.550882 5.385430 9.721570 7.359372 8.861987 8.041006 7.972545 0.000000 5.052179 4.252544 4.966542 5.239563 2.676426 7.313707 8.882421 5.259246 6.563459 4.686798 6.645305 2.176657 7.244916 5.601576 6.827801 7.554034 1.103014 8.666865 7.906629 6.753320 7.081079 3.108067 2.531949 3.798187 8.281638 5.596381 8.574196 7.663985 7.375815 1.792337 0.000000 5.666208 4.345667 5.023708 4.757970 2.652642 7.657698 9.942095 5.689486 7.079161 5.317256 6.222120 2.175273 7.966832 6.451520 7.694299 7.153238 1.102925 9.096216 8.895069 6.572512 6.432064 2.538021 3.109343 4.340360 9.024268 6.543636 8.178062 7.061481 7.199370 1.791578 1.792496 0.000000 4.788606 5.361433 4.695814 6.232027 6.790528 2.132150 5.760689 4.072924 2.754520 5.107463 5.957573 7.893850 2.868820 5.176269 4.218325 5.281933 8.979007 1.106119 4.948254 5.640462 7.020835 8.358435 7.620617 6.092501 2.397173 6.199866 5.522625 5.933978 4.224385 9.860947 8.738621 9.367391 0.000000 5.882925 5.851061 4.719976 6.477714 7.196944 2.133599 5.753987 4.127735 2.783847 5.165635 6.218422 8.495448 2.874578 5.221527 4.240643 5.180963 9.496682 1.106589 4.952967 6.208292 7.224151 8.906188 8.447153 6.158638 2.359628 6.246486 5.426405 5.537816 4.131476 10.476460 9.289917 9.685898 1.813633 0.000000 5.046350 5.260751 4.586551 5.628741 6.850983 2.048819 7.183661 4.439657 3.317881 5.728221 5.032770 7.994257 3.953838 6.123489 5.369551 4.045987 9.204819 1.099158 6.289506 4.862350 5.996148 8.239842 7.867743 6.592591 3.674277 7.207733 4.064954 4.668949 3.087920 10.096488 9.165065 9.466994 1.804268 1.804608 0.000000 0.4238245 0.2010423 0.1552097 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= 229 229 229 229 229 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 11935 NPrTT= 59098 LenC2= 10316 LenP2D= 31258. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 5.27D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 229 229 229 229 229 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1560.14322868478 -1560.19319829072 -0.049969605944 -1560.46644147265 -0.273243181928 -1560.47329862262 -0.006857149963 -1560.55002091436 -0.076722291743 -1560.55823638508 -0.008215470717 -1560.55916815222 -0.000931767140 -1560.55921384534 -0.000045693126 -1560.55922231105 -0.000008465708 -1560.55883627023 0.000386040823 -1560.55883753779 -0.000001267558 -1560.55883675196 0.000000785827 -1560.55883848396 -0.000001732004 -1560.55883851456 -0.000000030595 -1560.55883851851 -0.000000003956 -1560.55883851876 -0.000000000245 -1560.55883851884 -0.000000000080 -1560.55883851884 0.000000000001 -1560.55883852 18 1.555996810677e+03 -7.325114663480e+03 2.383725120536e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 191408 IEndB= 191408 NGot= 402653184 MDV= 402535299 LenX= 402535299 LenY= 402478214 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.66158716e+00 -5.39205566e-01 -4.14100551e-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 35 16 15 8 8 8 8 7 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 -0.027414767 -0.012154023 -0.078259696 0.011536054 -0.000881840 0.020771392 -0.012765406 -0.008489758 0.024186571 0.029285136 -0.003559839 0.008671150 0.002433950 0.030295386 0.010999697 0.003510567 -0.003255765 0.001530591 -0.088812369 0.005657276 -0.009542880 -0.017749276 -0.003253269 0.011754266 0.005471147 0.009459024 0.009275373 0.000197156 0.004783481 0.003096815 0.025143680 -0.009946244 0.002034009 0.003766871 0.014368085 0.002468656 0.000781967 -0.004847891 -0.003607607 -0.000267575 0.011187792 0.005270384 -0.014528517 0.000015223 -0.002820709 -0.011511290 -0.007294270 0.007011316 0.002513887 0.008333962 0.001592859 0.012162168 -0.004657556 0.002175112 0.083448179 -0.005170141 0.009158349 -0.000698855 0.000190772 -0.000330100 -0.004988032 -0.006770621 -0.002799652 -0.000764832 0.000423120 -0.002237823 0.002362051 -0.001382353 0.000159101 0.001441488 -0.000502508 0.000037377 -0.002278620 -0.001853806 -0.001221495 -0.002190627 0.001136014 0.000329994 0.004959296 -0.005852074 -0.001755044 0.003554277 0.001563839 0.001028370 0.002298128 0.001673443 -0.001891583 0.003189462 0.003663474 -0.004043475 -0.003897601 -0.000122481 -0.001900076 0.002980037 -0.002097364 0.000901303 -0.002847628 0.001648990 -0.005369457 -0.006585592 -0.006528811 -0.001160135 -0.003734515 -0.005779265 -0.005512954 0.088812369 0.016489091 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1560.58793742922 -1560.59885233401 -0.010914904790 -1560.59855064373 0.000301690279 -1560.59893820026 -0.000387556534 -1560.59893999722 -0.000001796958 -1560.59894145332 -0.000001456096 -1560.59894676940 -0.000005316087 -1560.59938543506 -0.000438665656 -1560.59938781366 -0.000002378596 -1560.59938729899 0.000000514663 -1560.59938791002 -0.000000611024 -1560.59938796533 -0.000000055314 -1560.59938797079 -0.000000005458 -1560.59938797164 -0.000000000848 -1560.59938797174 -0.000000000105 -1560.59938797174 0.000000000004 -1560.59938797176 -0.000000000024 -1560.59938797 17 1.554448277623e+03 -7.149545002298e+03 2.297075633899e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 191408 IEndB= 191408 NGot= 402653184 MDV= 402535299 LenX= 402535299 LenY= 402478214 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74114 1.22721 0.97902 1.00879 1.08420 0.91719 1.80384 1.80469 1.78437 0.21102 0.21093 0.21395 0.75376 0.76405 0.50889 0.89133 0.91882 0.40828 0.74236 1.22714 0.95623 1.02455 1.03807 0.45810 1.82756 1.82791 1.83031 0.16642 0.16621 0.16324 0.51981 0.52598 0.59097 0.38438 0.34850 0.32628 1.13240 0.85933 0.94144 0.94611 0.98259 1.29861 1.13200 0.24077 0.50091 0.44367 1.13248 0.85931 0.94643 0.94575 1.09582 1.06000 1.22924 0.39921 0.32418 0.46171 1.13249 0.85929 0.94520 0.95945 1.20521 0.99608 1.18195 0.44426 0.30781 0.44241 1.13232 0.85935 0.94512 0.90582 1.17269 0.99465 1.26275 0.37477 0.18094 0.42827 1.16045 0.82962 0.95338 0.76560 1.06122 0.81200 0.82792 0.15919 0.22009 0.23062 1.17440 0.81399 0.76757 0.34157 0.74676 0.93927 0.85348 -0.04955 0.00206 0.17836 1.17442 0.81392 0.77480 0.30188 0.91580 0.80350 0.82363 -0.01026 -0.03534 0.16943 1.17438 0.81405 0.75606 0.53693 0.92846 0.91186 0.78080 0.03880 0.12609 0.22213 1.17448 0.81422 0.75218 0.60318 0.93390 0.69015 0.93761 0.16115 0.03489 0.15138 1.17447 0.81425 0.75115 0.60615 0.85834 0.80908 0.89755 0.13051 0.03699 0.13521 1.17430 0.81400 0.74550 0.57505 0.90444 0.91696 0.81627 0.14200 0.13988 0.26026 1.17437 0.81405 0.75191 0.56753 0.91292 0.91669 0.78368 0.08839 0.14702 0.22011 1.17430 0.81404 0.75441 0.40629 0.86703 0.92279 0.83731 -0.10816 -0.25783 0.15519 1.17422 0.81439 0.72683 0.68312 0.92586 0.88023 0.91669 0.20172 0.13917 0.19590 1.17422 0.81437 0.72768 0.67603 0.93153 0.86313 0.92380 0.21944 0.11803 0.20597 1.17435 0.81430 0.74891 0.69418 0.91768 0.78810 0.92918 0.18471 0.11850 0.16544 1.17459 0.81364 0.78682 0.33890 0.95271 0.78713 0.79023 0.13596 0.26433 0.21831 0.50984 0.26107 0.51437 0.25436 0.51414 0.25555 0.51125 0.25861 0.50791 0.21745 0.51227 0.21646 0.51238 0.22688 0.50664 0.28647 0.50787 0.25770 0.50573 0.22093 0.50623 0.28049 0.50843 0.26052 0.50805 0.25480 0.51064 0.25463 0.51130 0.26045 0.51239 0.23875 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 S P O O O O N 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 -0.231475 0.875985 -0.477840 -0.454143 -0.474158 -0.256665 -0.020085 0.232096 0.268225 -0.289549 -0.253138 -0.213697 -0.488652 -0.376673 0.434629 -0.658136 -0.654202 -0.535350 -0.262615 0.229084 0.231274 0.230312 0.230146 0.274631 0.271267 0.260744 0.206890 0.234427 0.273339 0.213286 0.231052 0.237155 0.234728 0.228245 0.248861 0.00000 1.77803673e+00 -6.67113462e-01 -1.67492519e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.5193 -1.6956 -0.4257 4.8457 -146.4589 -99.5839 -134.7641 8.1616 -1.5857 3.8647 -19.5233 27.3517 -7.8284 8.1616 -1.5857 3.8647 118.4122 -18.4299 42.8706 -34.4871 -25.4086 -6.2522 -71.7423 -1.9682 0.7762 -13.7465 -7423.1985 -2466.5556 -792.9108 -114.7763 262.6506 -113.7609 -9.4375 309.0163 -38.6197 -1239.0335 -1181.3114 -585.0654 -18.2885 69.8620 -78.1495 0 -1560.599388 3.248E-9 1.124E-4 -14.5150911,20.3353445,-5.8202534,6.0679327,-1.1789139,2.8732761 C01 [X(C12H16N1O4P1S1)] 1.7780367 -0.6671135 -0.1674925 @ -0.000100759 -0.000018479 0.000018183 0.000150888 0.000131498 0.000241423 0.000061074 -0.000181948 -0.000092319 -0.000105615 0.000383849 -0.000156400 -0.000125200 -0.000322379 0.000066752 0.000033197 0.000127257 0.000041894 -0.000258388 0.000052371 -0.000035554 -0.000167825 0.000145652 -0.000145367 0.000113610 -0.000003393 0.000113457 0.000175520 -0.000124825 -0.000025873 0.000087578 -0.000477177 0.000058289 0.000220439 0.000376943 -0.000180147 -0.000033273 -0.000021522 -0.000032469 -0.000128328 0.000037863 -0.000012126 0.000015218 0.000054449 0.000015633 0.000080199 0.000151837 0.000039459 0.000046934 -0.000067500 0.000027256 0.000054226 -0.000013623 0.000030926 0.000201453 -0.000056579 -0.000012372 0.000027431 0.000043041 0.000012931 -0.000060353 0.000058799 0.000022665 -0.000056645 -0.000054905 0.000032278 -0.000018102 -0.000075593 0.000050783 -0.000022118 0.000039071 0.000002781 -0.000015174 0.000031201 0.000007920 0.000020662 0.000022753 -0.000009613 -0.000018733 -0.000065344 -0.000040909 -0.000002766 -0.000037564 0.000015916 -0.000054663 -0.000037372 -0.000000172 0.000002617 -0.000019622 -0.000027509 -0.000040449 0.000001152 0.000000374 0.000002856 0.000009672 0.000033937 -0.000015994 -0.000009126 -0.000078062 -0.000047200 -0.000058237 0.000012586 -0.000022316 -0.000022220 0.000003451 285.1714609999998 AuxInfo=1/0/N:16,17,18,11,12,14,10,13,19,15,8,9,7,6,4,5,3,2,1/E:(1,2)(4,5)(15,16)/CRV:6.3,7.3,8.3,9.2,10.3,11.3,12.3,13.1,18.4,19.1/rA:35S1P4OOOON1C3C3C3CCC3C3C3CCCC2HHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;;;s3;s6s8;s8;s4;s5;s9;s10;s13s14;s11;s12;s6;s7s15;s11;s11;s12;s12;s10;s13;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000198972 EM64L-G09RevD.01 3-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C12H16NO4PS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 285.1714609999998 0 1 AuxInfo=1/0/N:16,17,18,11,12,14,10,13,19,15,8,9,7,6,4,5,3,2,1/E:(1,2)(4,5)(15,16)/CRV:6.3,7.3,8.3,9.2,10.3,11.3,12.3,13.1,18.4,19.1/rA:35S1P4OOOON1C3C3C3CCC3C3C3CCCC2HHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;;;s3;s6s8;s8;s4;s5;s9;s10;s13s14;s11;s12;s6;s7s15;s11;s11;s12;s12;s10;s13;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30370.inp" -scrdir="/scratch/" chk=000198972-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 000198972 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 32 31 16 16 16 16 14 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 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 0 1 0 0 0 0 2 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 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| 0.000861 0.000170 0.072322 0.028969 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.502162e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1737.4217065906 238 544 238 79 79 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 35 35 35 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 0 285.1714609999998 AuxInfo=1/0/N:16,17,18,11,12,14,10,13,19,15,8,9,7,6,4,5,3,2,1/E:(1,2)(4,5)(15,16)/CRV:6.3,7.3,8.3,9.2,10.3,11.3,12.3,13.1,18.4,19.1/rA:35S1P4OOOON1C3C3C3CCC3C3C3CCCC2HHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;;;s3;s6s8;s8;s4;s5;s9;s10;s13s14;s11;s12;s6;s7s15;s11;s11;s12;s12;s10;s13;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.063424 0.000000 3.297282 1.759491 0.000000 3.243083 1.719045 2.665916 0.000000 3.252756 1.722317 2.617130 2.647074 0.000000 3.936561 3.717764 2.722091 4.456750 5.107653 0.000000 7.973519 7.993943 6.855793 9.427735 8.329073 6.028800 0.000000 3.679460 2.771222 1.407494 4.012382 3.428699 2.392479 5.451066 0.000000 4.046922 3.681855 2.442209 4.797178 4.699045 1.391738 4.907771 1.428104 0.000000 4.462371 3.555686 2.439501 4.925695 3.563551 3.696930 4.908250 1.407492 2.465440 0.000000 3.590637 2.771138 3.522682 1.497952 4.067619 4.413322 10.006247 4.757639 5.157041 5.907894 0.000000 3.666294 2.763898 4.055713 3.381580 1.497726 6.379785 9.444738 4.823455 6.027796 4.861124 4.698833 0.000000 5.059704 4.935904 3.725334 6.174314 5.762472 2.486125 3.555505 2.447020 1.411984 2.833094 6.554336 7.042339 0.000000 5.400322 4.844678 3.727541 6.275805 4.882130 4.238106 3.566491 2.442947 2.849837 1.408800 7.161429 6.073933 2.468035 0.000000 5.652831 5.411564 4.220381 6.802000 5.835572 3.762494 2.635968 2.815125 2.454513 2.441165 7.433470 7.059996 1.422457 1.419365 0.000000 4.348620 3.464018 3.459759 2.503358 4.881273 3.684560 9.549010 4.543614 4.650695 5.836746 1.529673 5.822415 6.018045 6.977356 7.049515 0.000000 5.000101 4.037210 4.966718 4.695571 2.415573 7.438315 9.678104 5.541576 6.863301 5.200157 6.101466 1.525092 7.717245 6.284002 7.464878 7.132418 0.000000 4.889337 5.062422 4.190639 5.720366 6.521042 1.468927 6.089014 3.736185 2.446258 4.910060 5.404582 7.729984 2.883813 5.148039 4.305314 4.521284 8.825776 0.000000 6.892126 6.816829 5.659832 8.235373 7.184541 4.955773 1.196172 4.254908 3.764372 3.760083 8.834276 8.343306 2.470538 2.477321 1.439797 8.404801 8.643729 5.191158 0.000000 2.981988 2.867412 3.893702 2.129320 4.309112 4.419571 9.967135 4.951152 5.210849 6.115822 1.107732 4.773815 6.544877 7.287461 7.467420 2.198691 6.266982 5.267730 8.823065 0.000000 4.472000 3.608914 4.440478 2.044594 4.621113 5.480964 11.066060 5.747745 6.222209 6.830394 1.102293 5.036115 7.626863 8.131342 8.474612 2.197071 6.392274 6.440892 9.887303 1.804030 0.000000 4.049488 3.058855 4.463128 3.084281 2.120926 6.774238 10.363379 5.456852 6.615112 5.676371 4.308791 1.105564 7.749381 6.964968 7.898995 5.573997 2.193135 8.112885 9.232873 4.457491 4.416957 0.000000 3.112013 2.903646 4.374180 3.775770 2.131442 6.356715 9.321138 4.978091 6.031230 5.061505 4.892162 1.107212 6.974948 6.156164 7.027064 6.067075 2.195926 7.602512 8.254244 4.712034 5.315806 1.806560 0.000000 4.666485 3.488525 2.645668 4.779526 2.981874 4.545501 5.751008 2.153249 3.443254 1.094184 5.970027 4.206564 3.926792 2.188402 3.444957 6.090373 4.318925 5.857053 4.660921 6.257635 6.781380 5.048192 4.563606 0.000000 5.679212 5.774970 4.621911 6.929862 6.748306 2.779083 3.509815 3.448342 2.185700 3.925708 7.119221 8.002941 1.092876 3.448947 2.173974 6.454389 8.745251 2.580425 2.675009 7.038711 8.202343 8.676696 7.871606 5.019559 0.000000 6.200373 5.627162 4.615238 7.076642 5.377718 5.331181 3.548615 3.436917 3.943018 2.179858 8.072359 6.445509 3.456366 1.093223 2.181723 7.965025 6.404325 6.217632 2.703969 8.213602 9.003180 7.401926 6.550780 2.537100 4.346038 0.000000 5.010120 4.441753 4.502465 3.451633 5.915423 4.247265 10.248801 5.486162 5.393591 6.826544 2.163917 6.763506 6.696597 7.898479 7.838253 1.106649 8.125467 4.773640 9.139957 2.546194 2.538540 6.447255 6.931693 7.146214 6.987758 8.918220 0.000000 5.132605 3.859889 3.563039 2.739586 5.013365 4.138312 9.761202 4.712375 4.957821 5.908441 2.178522 6.037912 6.310032 7.083173 7.250217 1.103151 7.210257 5.057343 8.612889 3.111716 2.538594 5.751248 6.464713 6.071947 6.806225 8.023321 1.792485 0.000000 3.924988 3.194440 2.865601 2.812995 4.740520 2.586033 8.506346 3.712688 3.621362 5.077889 2.188697 5.834540 4.960217 6.108160 6.054431 1.103795 7.111779 3.451060 7.378387 2.548572 3.116125 5.793971 5.994313 5.492446 5.358089 7.137916 1.796873 1.788636 0.000000 5.619402 4.895884 5.990051 5.436428 3.390647 8.398493 10.600844 6.582230 7.867396 6.250855 6.763002 2.163957 8.712613 7.285316 8.454339 7.921288 1.105668 9.756679 9.595846 6.851324 6.945284 2.536375 2.550882 5.385431 9.721570 7.359372 8.861988 8.041006 7.972545 0.000000 5.052179 4.252544 4.966542 5.239563 2.676426 7.313706 8.882421 5.259246 6.563458 4.686798 6.645304 2.176657 7.244916 5.601576 6.827801 7.554033 1.103014 8.666865 7.906629 6.753319 7.081078 3.108067 2.531949 3.798187 8.281637 5.596381 8.574196 7.663984 7.375814 1.792337 0.000000 5.666209 4.345668 5.023708 4.757971 2.652643 7.657698 9.942096 5.689486 7.079161 5.317257 6.222120 2.175274 7.966833 6.451521 7.694299 7.153239 1.102926 9.096217 8.895069 6.572512 6.432065 2.538021 3.109344 4.340361 9.024268 6.543636 8.178063 7.061481 7.199370 1.791578 1.792497 0.000000 4.788606 5.361433 4.695814 6.232028 6.790529 2.132150 5.760689 4.072924 2.754520 5.107463 5.957573 7.893850 2.868819 5.176269 4.218324 5.281934 8.979007 1.106119 4.948254 5.640462 7.020836 8.358436 7.620617 6.092501 2.397172 6.199866 5.522625 5.933978 4.224385 9.860948 8.738621 9.367392 0.000000 5.882925 5.851061 4.719975 6.477714 7.196943 2.133599 5.753987 4.127735 2.783847 5.165634 6.218421 8.495448 2.874578 5.221527 4.240643 5.180963 9.496682 1.106589 4.952967 6.208291 7.224151 8.906188 8.447153 6.158638 2.359628 6.246486 5.426404 5.537816 4.131475 10.476460 9.289916 9.685898 1.813632 0.000000 5.046350 5.260752 4.586550 5.628741 6.850983 2.048819 7.183661 4.439657 3.317881 5.728222 5.032771 7.994257 3.953837 6.123490 5.369550 4.045987 9.204818 1.099157 6.289506 4.862350 5.996149 8.239842 7.867744 6.592591 3.674277 7.207734 4.064954 4.668949 3.087920 10.096488 9.165065 9.466995 1.804268 1.804607 0.000000 C12H16NO4PS 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 0 285.1714609999998 AuxInfo=1/0/N:16,17,18,11,12,14,10,13,19,15,8,9,7,6,4,5,3,2,1/E:(1,2)(4,5)(15,16)/CRV:6.3,7.3,8.3,9.2,10.3,11.3,12.3,13.1,18.4,19.1/rA:35S1P4OOOON1C3C3C3CCC3C3C3CCCC2HHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;;;s3;s6s8;s8;s4;s5;s9;s10;s13s14;s11;s12;s6;s7s15;s11;s11;s12;s12;s10;s13;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4238245 0.2010423 0.1552097 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= 11935 NPrTT= 59098 LenC2= 10316 LenP2D= 31258. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 5.27D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 228 228 228 228 228 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1560.17386811037 -1560.16279939103 0.011068719336 -1560.48900351535 -0.326204124313 -1560.47988803821 0.009115477141 -1560.58034498053 -0.100456942325 -1560.59654146380 -0.016196483274 -1560.59906007118 -0.002518607376 -1560.59920611897 -0.000146047786 -1560.59925416093 -0.000048041962 -1560.59925955031 -0.000005389380 -1560.59941689705 -0.000157346738 -1560.59941914558 -0.000002248535 -1560.59941823586 0.000000909721 -1560.59941966510 -0.000001429240 -1560.59941973047 -0.000000065369 -1560.59941973651 -0.000000006038 -1560.59941973741 -0.000000000906 -1560.59941973755 -0.000000000138 -1560.59941973753 0.000000000015 -1560.59941973759 -0.000000000053 -1560.59941974 20 1.554447874914e+03 -7.149544080409e+03 2.297075079167e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 191800 IEndB= 191800 NGot= 402653184 MDV= 402534907 LenX= 402534907 LenY= 402477822 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 402652592 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 770000000 NMat= 108 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 108 NMatS0= 108 NMatT0= 0 NMatD0= 108 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.26D-14 1.00D-09 XBig12= 5.38D+02 1.33D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.26D-14 1.00D-09 XBig12= 2.66D+02 4.12D+00. 105 vectors produced by pass 2 Test12= 1.26D-14 1.00D-09 XBig12= 1.82D+00 1.43D-01. 105 vectors produced by pass 3 Test12= 1.26D-14 1.00D-09 XBig12= 1.22D-03 3.72D-03. 75 vectors produced by pass 4 Test12= 1.26D-14 1.00D-09 XBig12= 2.16D-07 6.37D-05. 13 vectors produced by pass 5 Test12= 1.26D-14 1.00D-09 XBig12= 2.11D-11 3.97D-07. 3 vectors produced by pass 6 Test12= 1.26D-14 1.00D-09 XBig12= 3.66D-15 7.40D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 511 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 202.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 262.754 16.289 205.814 -11.373 9.678 139.178 461.299 40.709 353.698 -54.477 38.660 310.861 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3350.200S Fri Nov 3 01:30:58 2017 -88.07176 -76.52077 -18.81727 -18.81490 -18.80617 -18.80569 -14.02027 -9.99453 -9.99069 -9.96798 -9.96610 -9.96452 -9.96340 -9.95305 -9.93898 -9.93411 -9.93165 -9.90098 -9.89190 -7.67231 -6.48942 -5.69878 -5.68498 -5.68466 -4.70593 -4.70543 -4.70532 -1.00142 -0.98808 -0.95550 -0.94028 -0.84250 -0.80513 -0.72873 -0.71210 -0.70786 -0.69174 -0.67532 -0.65990 -0.61514 -0.58439 -0.57431 -0.57024 -0.53360 -0.51979 -0.48981 -0.47442 -0.46857 -0.45638 -0.43795 -0.43396 -0.42498 -0.42170 -0.41267 -0.40468 -0.39223 -0.38810 -0.37688 -0.37331 -0.36018 -0.35629 -0.35372 -0.34433 -0.33427 -0.33377 -0.32204 -0.31207 -0.30714 -0.30291 -0.29809 -0.29474 -0.29072 -0.27920 -0.26963 -0.26270 -0.24372 -0.22560 -0.22319 -0.21377 -0.09931 -0.07448 -0.05463 -0.02929 -0.01868 -0.01768 0.01244 0.02114 0.03043 0.06564 0.07052 0.07237 0.08992 0.09640 0.09808 0.10077 0.10745 0.11240 0.11874 0.12989 0.14232 0.14842 0.15363 0.15708 0.15995 0.16555 0.16563 0.16926 0.18149 0.18390 0.18481 0.18742 0.19545 0.19904 0.21617 0.22967 0.24134 0.25047 0.25552 0.25919 0.26049 0.26455 0.26541 0.27153 0.27456 0.27901 0.28342 0.29286 0.29581 0.30288 0.31495 0.32255 0.32531 0.32915 0.33663 0.35277 0.36428 0.37028 0.37688 0.38430 0.39234 0.39798 0.40506 0.41073 0.42481 0.43506 0.44107 0.45062 0.45842 0.46173 0.48423 0.48670 0.50548 0.53725 0.55120 0.56849 0.57918 0.58981 0.59569 0.61051 0.62288 0.62422 0.63510 0.65825 0.66762 0.68219 0.69948 0.71729 0.74390 0.76722 0.78358 0.79829 0.81486 0.82503 0.83513 0.85093 0.86507 0.86897 0.88267 0.90239 0.92232 0.94286 0.95047 0.96552 0.97999 0.99393 1.01270 1.02880 1.03650 1.05316 1.05862 1.06082 1.06459 1.08033 1.08321 1.09631 1.10900 1.11859 1.13817 1.15465 1.19604 1.21814 1.24746 1.27934 1.30705 1.32312 1.34276 1.41744 1.51683 1.63899 1.75443 1.78504 4.56791 4.69807 4.73058 5.13320 5.14030 5.19262 6.24383 7.29376 22.23743 22.46631 22.47784 22.49557 22.50170 22.55751 22.60713 22.61069 22.62166 22.64247 22.68625 22.75401 31.47873 41.42343 41.48226 41.53999 41.54824 166.60784 191.48568 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 S P O O O O N 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 -0.231504 0.876507 -0.477711 -0.454228 -0.474189 -0.256601 -0.020100 0.231463 0.268287 -0.289384 -0.253219 -0.213743 -0.488622 -0.376713 0.434650 -0.658149 -0.654235 -0.535256 -0.262616 0.229098 0.231297 0.230352 0.230162 0.274469 0.271273 0.260743 0.206913 0.234446 0.273322 0.213299 0.231070 0.237166 0.234701 0.228212 0.248838 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 S P O O O O N C C C C C C C C C C C C -0.231504 0.876507 -0.477711 -0.454228 -0.474189 -0.256601 -0.020100 0.231463 0.268287 -0.014915 0.207176 0.246771 -0.217349 -0.115969 0.434650 0.056532 0.027300 0.176494 -0.262616 0.00000 1.65471514e+00 9.47402013e-01 -5.13332621e-02 2.62754143e+02 1.62887323e+01 2.05814312e+02 -1.13726430e+01 9.67831858e+00 1.39177796e+02 -11.9124 -4.2349 -0.0024 -0.0019 -0.0017 7.1435 14.0973 15.3707 19.0026 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 6.8523 14.4072 18.8589 32.7771 39.0340 49.9744 82.0915 87.8385 97.7662 107.3321 124.2215 156.2319 160.5085 174.1965 185.3963 228.2823 234.3663 241.4049 249.0013 277.9150 290.5202 292.0537 330.8322 366.3282 379.2569 406.3303 445.5720 469.8295 475.5811 490.1404 496.3536 520.9297 584.9685 616.3053 640.6352 681.7669 691.7408 702.9474 736.8190 802.2432 806.5110 810.4000 837.0820 861.1950 871.1009 876.5280 901.8875 959.2918 998.0167 1008.7247 1019.9897 1097.0161 1104.7432 1110.2662 1113.4009 1133.4124 1146.6099 1148.0019 1158.7211 1197.2871 1256.1660 1260.5585 1269.9538 1272.9970 1351.8315 1355.8547 1371.2760 1394.6729 1398.8112 1403.2776 1442.3268 1458.4708 1463.1002 1467.3223 1469.1858 1469.6545 1476.1686 1485.5365 1487.8122 1491.2210 1575.0933 1598.6630 2178.3439 2971.0387 2987.3673 2989.9370 2997.1183 2997.7143 3057.2048 3064.6605 3079.6639 3087.0910 3093.5440 3109.9403 3111.4246 3134.8301 3162.2850 3175.6065 3182.0305 1.9965 4.0674 3.8588 5.2583 4.2633 4.0126 3.6265 4.6271 4.6363 5.7359 6.3446 2.9730 5.7609 2.9339 4.7740 1.9911 1.3903 1.3148 2.0965 4.2110 4.3380 3.3446 6.2278 6.0240 5.3915 5.4865 5.1367 4.3782 5.1498 7.1155 7.3990 7.5347 5.9921 9.8431 4.3061 7.6118 7.5177 6.7237 3.5266 6.5227 1.1337 1.0966 1.4460 3.8820 1.5971 4.1329 6.2587 1.3652 4.9882 2.7676 2.6503 2.1736 2.2790 2.4350 1.2599 1.4304 1.5314 1.7133 1.6224 1.9126 1.1414 2.4887 1.1279 1.9400 1.2178 1.2478 5.6125 1.2425 1.2381 3.3239 1.2823 1.0400 1.0556 1.0760 1.0915 1.0637 1.0573 1.0834 1.0548 2.5207 8.0117 6.2396 12.6313 1.0324 1.0368 1.0545 1.0394 1.0621 1.1079 1.1046 1.1016 1.0974 1.0981 1.1029 1.1024 1.1003 1.0889 1.0918 1.0978 0.0001 0.0005 0.0008 0.0033 0.0038 0.0059 0.0144 0.0210 0.0261 0.0389 0.0577 0.0428 0.0874 0.0525 0.0967 0.0611 0.0450 0.0451 0.0766 0.1916 0.2157 0.1681 0.4016 0.4763 0.4569 0.5337 0.6009 0.5694 0.6863 1.0072 1.0740 1.2047 1.2081 2.2028 1.0412 2.0845 2.1195 1.9575 1.1280 2.4734 0.4345 0.4243 0.5970 1.6963 0.7141 1.8708 2.9994 0.7402 2.9273 1.6592 1.6246 1.5412 1.6387 1.7685 0.9202 1.0826 1.1863 1.3304 1.2834 1.6154 1.0612 2.3299 1.0717 1.8523 1.3113 1.3515 6.2180 1.4240 1.4273 3.8565 1.5717 1.3035 1.3313 1.3649 1.3882 1.3537 1.3574 1.4087 1.3757 3.3026 11.7109 9.3956 35.3143 5.3694 5.4516 5.5543 5.5012 5.6232 6.1010 6.1126 6.1557 6.1619 6.1917 6.2849 6.2880 6.3708 6.4157 6.4873 6.5493 1.1675 0.4117 0.4269 0.2690 0.8955 2.8007 3.7252 3.6658 3.9292 0.9931 4.5863 7.8793 0.4010 0.9802 7.1732 1.6476 1.2914 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