Gaussian 09 GINC-KIMIK2022 CBGUSER 000182296 EM64L-G09RevD.01 17-Oct-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 180.16049999999996 0 1 AuxInfo=1/0/N:15,14,10,9,7,8,12,11,3,6,4,13,5,2,1/CRV:2.3,7.3,12.3,13.3/rA:39CCCCC3CCCCCCC3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s1;s2;s3;s5s7;s1;s2;s4;s6;s11s12;s5;s13;s3;s3;s4;s4;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2201.inp" -scrdir="/scratch/" chk=000182296.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000182296 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 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 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 R39 R40 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 13 14 14 15 15 15 2 3 5 9 4 6 10 7 16 17 11 18 19 8 14 12 20 21 8 22 23 24 25 26 27 28 29 30 31 13 32 33 13 34 15 35 36 37 38 39 1.5791 1.5627 1.5321 1.5386 1.5524 1.5522 1.54 1.5371 1.1009 1.1055 1.5344 1.1047 1.1078 1.5097 1.3319 1.4975 1.1127 1.1097 1.5361 1.1043 1.1014 1.1035 1.1067 1.098 1.0958 1.095 1.0954 1.096 1.0944 1.5047 1.1102 1.1081 1.34 1.0879 1.4979 1.0774 1.0782 1.0973 1.0977 1.0985 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A71 A72 A73 A74 A75 A76 A77 A78 2 2 2 3 3 5 1 1 1 4 4 6 1 1 1 7 7 16 2 2 2 11 11 18 1 1 8 2 2 2 12 12 20 3 3 3 8 8 22 5 5 5 7 7 24 1 1 1 26 26 27 2 2 2 29 29 30 4 4 4 13 13 32 6 6 13 11 11 12 5 5 35 13 13 13 37 37 38 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 3 5 9 5 9 9 4 6 10 6 10 10 7 16 17 16 17 17 11 18 19 18 19 19 8 14 14 12 20 21 20 21 21 8 22 23 22 23 23 7 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 13 32 33 32 33 33 13 34 34 12 15 15 35 36 36 37 38 39 38 39 39 110.673 112.446 111.5966 104.5422 109.0369 108.2556 109.1446 111.1299 109.3059 108.2362 110.2287 108.7862 107.5716 111.4394 110.7591 111.2734 109.8033 106.0212 112.9079 110.468 108.8704 109.0654 109.0826 106.2185 110.3329 126.9357 122.6726 114.2667 109.7913 109.3312 108.0749 109.2549 105.7725 105.8486 110.6547 111.6553 110.4828 111.7992 106.4724 105.9901 111.9332 109.8756 111.7459 111.1336 106.2338 111.4141 110.9242 111.7317 107.341 107.4009 107.8217 111.4772 110.8536 111.8257 107.0384 107.5565 107.8722 112.7023 109.9127 109.2857 108.7316 110.2604 105.7102 124.0364 114.341 121.6143 122.323 115.339 122.3323 124.1807 123.2277 112.5913 112.5659 111.4838 110.9234 107.0705 107.0761 107.4496 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 3 3 3 5 5 5 9 9 9 2 2 2 5 5 5 9 9 9 2 2 3 3 9 9 2 2 2 3 3 3 5 5 5 1 1 1 6 6 6 10 10 10 1 1 1 4 4 4 10 10 10 1 1 1 4 4 4 6 6 6 1 1 1 16 16 16 17 17 17 2 2 2 18 18 18 19 19 19 1 1 1 14 14 14 1 1 8 8 2 2 20 20 21 21 3 3 3 22 22 22 23 23 23 4 4 32 32 33 33 6 6 34 34 11 11 11 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 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 14 14 14 14 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 4 6 10 4 6 10 4 6 10 7 16 17 7 16 17 7 16 17 8 14 8 14 8 14 26 27 28 26 27 28 26 27 28 11 18 19 11 18 19 11 18 19 12 20 21 12 20 21 12 20 21 29 30 31 29 30 31 29 30 31 8 22 23 8 22 23 8 22 23 13 32 33 13 32 33 13 32 33 7 24 25 7 24 25 35 36 35 36 13 34 13 34 13 34 5 24 25 5 24 25 5 24 25 12 15 12 15 12 15 11 15 11 15 37 38 39 37 38 39 -57.6244 -176.9188 63.0014 -174.1279 66.5777 -53.502 63.9978 -55.2966 -175.3763 -133.6811 104.0956 -13.6757 -12.3839 -134.6072 107.6215 103.2014 -19.0219 -136.7932 117.4741 -65.2767 -2.6435 174.6057 -118.7728 58.4763 58.3137 177.8328 -61.827 -179.122 -59.6029 60.7373 -65.9485 53.5705 173.9107 -178.932 58.64 -57.6319 -57.8578 179.7143 63.4423 61.0087 -61.4193 -177.6913 162.5165 40.9208 -74.6979 42.6804 -78.9153 165.4659 -77.0959 161.3084 45.6897 57.2903 176.4226 -63.1579 177.2523 -63.6154 56.8041 -64.2177 54.9147 175.3342 22.5577 -97.162 144.4321 144.8838 25.1641 -93.2418 -98.052 142.2284 23.8225 44.7474 -76.7049 167.709 167.957 46.5046 -69.0815 -76.4324 162.1153 46.5292 16.5643 138.6281 -103.5949 -160.8237 -38.7598 79.0171 1.5132 -178.2728 178.4486 -1.3375 -16.4396 164.5958 106.096 -72.8686 -139.2666 41.7688 -23.8244 -146.0078 95.5116 96.008 -26.1754 -144.656 -145.6064 92.2102 -26.2704 -15.9861 164.8644 106.1345 -73.015 -138.4016 42.4489 1.8987 -179.011 -179.209 -0.1187 171.8766 51.5334 -68.1684 -7.2728 -127.616 112.6822 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 234 234 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= 9591 NPrTT= 47358 LenC2= 9114 LenP2D= 30626. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 1.21D-03 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 234 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00212 0.00248 0.00295 0.00404 0.00525 0.00618 0.00718 0.01026 0.01143 0.01236 0.01311 0.01731 0.02578 0.02900 0.02966 0.03008 0.03057 0.03618 0.03995 0.04295 0.04485 0.04666 0.04918 0.05081 0.05227 0.05300 0.05442 0.05507 0.05564 0.05585 0.05700 0.05817 0.06062 0.06213 0.06659 0.06809 0.07088 0.07189 0.07250 0.07521 0.08068 0.08344 0.08426 0.08818 0.09501 0.09559 0.09738 0.10276 0.10816 0.12021 0.13230 0.14590 0.15059 0.15860 0.15964 0.15990 0.16000 0.16000 0.16000 0.16003 0.16032 0.16107 0.16126 0.16256 0.17072 0.18122 0.19484 0.21016 0.23045 0.24885 0.25100 0.25732 0.26524 0.26931 0.27329 0.27708 0.28181 0.28473 0.29123 0.29152 0.30614 0.31053 0.31226 0.32299 0.32481 0.32570 0.32784 0.32815 0.32834 0.33008 0.33081 0.33233 0.33270 0.33410 0.33473 0.33564 0.33712 0.33862 0.33931 0.34014 0.34066 0.34104 0.34197 0.34246 0.34360 0.34512 0.34992 0.36182 0.36640 0.54487 0.58546 RFO step: Lambda=-2.92641705D-07. 1 2 3 0.00127987 0.00000129 0.00000000 0.00000162 0.00000125 0.00000125 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 R39 R40 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 A71 A72 A73 A74 A75 A76 A77 A78 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 3.03023 2.98136 2.94198 2.94612 2.95333 2.95169 2.94215 2.92804 2.08770 2.08917 2.92260 2.09071 2.09270 2.88456 2.56464 2.87334 2.09638 2.09355 2.92688 2.09230 2.08767 2.08616 2.09896 2.08511 2.08912 2.08798 2.08772 2.08620 2.08934 2.87461 2.10025 2.09753 2.57239 2.07970 2.86556 2.06927 2.07298 2.08670 2.09557 2.09513 1.94332 1.97644 1.96575 1.79522 1.88390 1.88944 1.91631 1.95825 1.92267 1.87432 1.91392 1.87719 1.84752 1.94867 1.93291 1.96678 1.89671 1.87156 1.97189 1.92318 1.90455 1.90575 1.88679 1.86851 1.90861 2.21144 2.15930 1.98596 1.92889 1.90708 1.88960 1.89877 1.84828 1.79087 1.93247 1.96521 1.91881 1.97539 1.88086 1.80037 1.96692 1.92350 1.99178 1.90338 1.87697 1.96197 1.91299 1.94973 1.86359 1.89194 1.87988 1.92977 1.92596 1.96271 1.87436 1.88983 1.87821 1.96892 1.92574 1.90910 1.90561 1.91117 1.83876 2.18217 2.02575 2.07525 2.10650 2.03675 2.13984 2.14289 2.11254 2.02768 1.95227 1.93952 1.94029 1.88414 1.88578 1.85806 -0.97744 -3.06031 1.13210 -2.99035 1.20996 -0.88081 1.14158 -0.94129 -3.03207 -2.48433 1.65269 -0.43159 -0.36227 -2.50844 1.69048 1.63280 -0.51337 -2.59764 2.02786 -1.20549 -0.07154 2.97829 -2.06258 0.98725 1.21868 -2.99495 -0.91276 -2.91203 -0.84247 1.23972 -0.98033 1.08922 -3.11178 3.10106 0.96411 -1.08276 -1.04854 3.09769 1.05083 0.98626 -1.15070 3.08562 2.86050 0.73030 -1.29682 0.75319 -1.37700 2.87906 -1.30559 2.84740 0.82027 0.91991 2.99101 -1.19489 3.03088 -1.18120 0.91608 -1.21932 0.85179 2.94907 0.65627 -1.39056 2.78570 2.79091 0.74408 -1.36284 -1.42056 2.81580 0.70887 0.81375 -1.32280 2.94539 2.96041 0.82386 -1.19114 -1.29574 2.85089 0.83590 0.47406 2.63037 -1.55601 -2.57910 -0.42278 1.67402 0.04446 -3.08303 3.08192 -0.04557 -0.26780 2.87972 1.88396 -1.25169 -2.39826 0.74926 -0.68447 -2.82426 1.35985 1.37205 -0.76773 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0.00160 0.00167 0.00111 0.00138 0.00145 0.00045 0.00080 0.00054 0.00088 0.00052 0.00086 -0.00046 -0.00083 0.00005 -0.00032 0.00206 0.00207 0.00214 0.00242 0.00242 0.00250 -0.00015 -0.00011 0.00003 0.00022 0.00000 -0.00018 -0.00010 -0.00016 0.00009 -0.00006 -0.00003 -0.00008 -0.00005 0.00005 -0.00012 -0.00002 -0.00002 -0.00001 -0.00013 -0.00023 0.00011 0.00016 -0.00018 -0.00003 0.00002 -0.00003 -0.00001 0.00001 -0.00001 -0.00012 0.00006 0.00001 -0.00009 0.00000 -0.00009 -0.00007 0.00001 -0.00004 -0.00002 -0.00004 -0.00008 0.00047 -0.00008 0.00013 0.00034 -0.00079 0.00020 0.00000 0.00004 -0.00007 -0.00032 0.00012 0.00043 -0.00003 -0.00029 0.00023 -0.00031 -0.00004 -0.00020 0.00002 0.00006 -0.00020 0.00020 0.00015 0.00012 0.00008 -0.00013 -0.00006 0.00009 0.00003 0.00003 -0.00026 0.00019 0.00045 0.00009 -0.00009 0.00010 -0.00024 -0.00027 0.00064 -0.00026 -0.00010 -0.00033 0.00028 -0.00020 -0.00045 0.00027 0.00014 -0.00001 0.00012 -0.00005 -0.00012 0.00007 -0.00001 0.00017 -0.00011 0.00000 0.00013 -0.00003 -0.00005 -0.00007 -0.00001 0.00001 -0.00005 0.00009 -0.00004 -0.00004 0.00002 0.00002 0.00020 -0.00009 -0.00012 -0.00006 -0.00007 -0.00004 0.00005 0.00010 0.00003 0.00043 0.00038 0.00020 0.00002 -0.00003 -0.00021 0.00077 0.00072 0.00053 -0.00015 -0.00069 -0.00043 0.00045 -0.00009 0.00017 -0.00024 -0.00078 -0.00051 0.00117 0.00185 0.00094 0.00162 0.00081 0.00149 0.00015 0.00003 0.00022 0.00025 0.00012 0.00032 0.00019 0.00006 0.00026 -0.00035 0.00004 -0.00019 -0.00027 0.00012 -0.00011 -0.00033 0.00006 -0.00017 0.00070 0.00064 0.00034 0.00049 0.00043 0.00013 0.00084 0.00077 0.00047 0.00073 0.00091 0.00096 0.00081 0.00099 0.00104 0.00063 0.00081 0.00085 -0.00166 -0.00205 -0.00171 -0.00126 -0.00166 -0.00132 -0.00139 -0.00178 -0.00144 -0.00012 -0.00010 -0.00007 -0.00038 -0.00036 -0.00034 -0.00020 -0.00019 -0.00016 -0.00196 -0.00208 -0.00258 -0.00263 -0.00275 -0.00324 -0.00043 0.00005 0.00036 0.00084 -0.00020 -0.00051 -0.00010 -0.00042 0.00000 -0.00031 0.00218 0.00224 0.00251 0.00256 0.00263 0.00290 0.00212 0.00219 0.00246 0.00035 0.00067 0.00036 0.00068 0.00033 0.00065 -0.00026 -0.00060 0.00006 -0.00028 0.00216 0.00218 0.00222 0.00249 0.00251 0.00255 3.03008 2.98125 2.94201 2.94634 2.95333 2.95151 2.94204 2.92788 2.08779 2.08911 2.92257 2.09062 2.09265 2.88461 2.56451 2.87332 2.09636 2.09354 2.92675 2.09207 2.08777 2.08631 2.09877 2.08508 2.08914 2.08795 2.08770 2.08621 2.08933 2.87449 2.10031 2.09754 2.57229 2.07970 2.86547 2.06920 2.07299 2.08666 2.09555 2.09509 1.94324 1.97692 1.96567 1.79534 1.88424 1.88865 1.91651 1.95826 1.92271 1.87425 1.91361 1.87731 1.84796 1.94864 1.93261 1.96701 1.89640 1.87152 1.97168 1.92320 1.90461 1.90555 1.88699 1.86866 1.90873 2.21152 2.15917 1.98590 1.92898 1.90711 1.88962 1.89851 1.84847 1.79132 1.93256 1.96512 1.91890 1.97515 1.88058 1.80101 1.96666 1.92340 1.99145 1.90366 1.87677 1.96152 1.91325 1.94987 1.86358 1.89206 1.87982 1.92965 1.92603 1.96270 1.87453 1.88972 1.87821 1.96906 1.92571 1.90905 1.90553 1.91116 1.83877 2.18212 2.02584 2.07521 2.10646 2.03677 2.13986 2.14309 2.11245 2.02756 1.95221 1.93945 1.94024 1.88419 1.88587 1.85809 -0.97701 -3.05993 1.13230 -2.99033 1.20993 -0.88103 1.14234 -0.94058 -3.03154 -2.48448 1.65199 -0.43201 -0.36182 -2.50853 1.69065 1.63256 -0.51415 -2.59815 2.02904 -1.20364 -0.07060 2.97991 -2.06177 0.98874 1.21883 -2.99492 -0.91254 -2.91178 -0.84235 1.24003 -0.98014 1.08929 -3.11152 3.10071 0.96415 -1.08294 -1.04881 3.09781 1.05072 0.98592 -1.15064 3.08545 2.86119 0.73094 -1.29649 0.75369 -1.37657 2.87919 -1.30476 2.84817 0.82075 0.92064 2.99193 -1.19393 3.03169 -1.18021 0.91711 -1.21869 0.85259 2.94992 0.65461 -1.39261 2.78399 2.78964 0.74242 -1.36416 -1.42195 2.81401 0.70743 0.81363 -1.32290 2.94532 2.96003 0.82349 -1.19147 -1.29595 2.85071 0.83574 0.47210 2.62829 -1.55858 -2.58173 -0.42553 1.67078 0.04403 -3.08298 3.08228 -0.04473 -0.26800 2.87921 1.88386 -1.25211 -2.39826 0.74895 -0.68230 -2.82202 1.36236 1.37462 -0.76510 -2.86391 -2.80485 1.33861 -0.76020 -0.27074 2.88571 1.87707 -1.24967 -2.40123 0.75522 0.00190 3.12774 3.13773 -0.01962 3.09063 0.98346 -1.08268 -0.03580 -2.14296 2.07408 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000097 0.000021 0.006580 0.001280 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.300949e-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 R36 R37 R38 R39 R40 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 13 14 14 15 15 15 2 3 5 9 4 6 10 7 16 17 11 18 19 8 14 12 20 21 8 22 23 24 25 26 27 28 29 30 31 13 32 33 13 34 15 35 36 37 38 39 1.6035 1.5777 1.5568 1.559 1.5628 1.562 1.5569 1.5495 1.1048 1.1055 1.5466 1.1064 1.1074 1.5264 1.3571 1.5205 1.1094 1.1079 1.5488 1.1072 1.1047 1.1039 1.1107 1.1034 1.1055 1.1049 1.1048 1.104 1.1056 1.5212 1.1114 1.11 1.3612 1.1005 1.5164 1.095 1.097 1.1042 1.1089 1.1087 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 A71 A72 A73 A74 A75 A76 A77 A78 2 2 2 3 3 5 1 1 1 4 4 6 1 1 1 7 7 16 2 2 2 11 11 18 1 1 8 2 2 2 12 12 20 3 3 3 8 8 22 5 5 5 7 7 24 1 1 1 26 26 27 2 2 2 29 29 30 4 4 4 13 13 32 6 6 13 11 11 12 5 5 35 13 13 13 37 37 38 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 3 5 9 5 9 9 4 6 10 6 10 10 7 16 17 16 17 17 11 18 19 18 19 19 8 14 14 12 20 21 20 21 21 8 22 23 22 23 23 7 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 13 32 33 32 33 33 13 34 34 12 15 15 35 36 36 37 38 39 38 39 39 111.344 113.2418 112.6291 102.8583 107.9395 108.2569 109.7966 112.1997 110.1606 107.3909 109.6596 107.555 105.8553 111.6504 110.7475 112.6883 108.6734 107.2325 112.9807 110.1901 109.1225 109.1916 108.105 107.0576 109.3555 126.7063 123.7187 113.7871 110.5172 109.2676 108.2659 108.7916 105.8985 102.6095 110.7222 112.5982 109.9395 113.1817 107.7651 103.1536 112.6961 110.2082 114.1206 109.0555 107.5422 112.4126 109.6061 111.7112 106.776 108.4001 107.7089 110.5675 110.3492 112.4551 107.3932 108.2793 107.6133 112.811 110.3366 109.3833 109.1831 109.5021 105.3531 125.0293 116.0667 118.9031 120.6937 116.697 122.6038 122.7786 121.0394 116.1774 111.8568 111.1264 111.1703 107.9533 108.0471 106.4589 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 3 3 3 5 5 5 9 9 9 2 2 2 5 5 5 9 9 9 2 2 3 3 9 9 2 2 2 3 3 3 5 5 5 1 1 1 6 6 6 10 10 10 1 1 1 4 4 4 10 10 10 1 1 1 4 4 4 6 6 6 1 1 1 16 16 16 17 17 17 2 2 2 18 18 18 19 19 19 1 1 1 14 14 14 1 1 8 8 2 2 20 20 21 21 3 3 3 22 22 22 23 23 23 4 4 32 32 33 33 6 6 34 34 11 11 11 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 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 14 14 14 14 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 13 13 15 15 15 15 15 4 6 10 4 6 10 4 6 10 7 16 17 7 16 17 7 16 17 8 14 8 14 8 14 26 27 28 26 27 28 26 27 28 11 18 19 11 18 19 11 18 19 12 20 21 12 20 21 12 20 21 29 30 31 29 30 31 29 30 31 8 22 23 8 22 23 8 22 23 13 32 33 13 32 33 13 32 33 7 24 25 7 24 25 35 36 35 36 13 34 13 34 13 34 5 24 25 5 24 25 5 24 25 12 15 12 15 12 15 11 15 11 15 37 38 39 37 38 -56.0032 -175.343 64.8645 -171.3345 69.3257 -50.4668 65.4076 -53.9322 -173.7247 -142.3418 94.6919 -24.7282 -20.7565 -143.7228 96.8571 93.5526 -29.4137 -148.8338 116.188 -69.0696 -4.099 170.6434 -118.1772 56.5652 69.8251 -171.598 -52.2975 -166.8469 -48.2699 71.0306 -56.169 62.4079 -178.2916 177.6777 55.2394 -62.0374 -60.077 177.4847 60.2079 56.5083 -65.93 176.7932 163.8943 41.8432 -74.3026 43.1549 -78.8963 164.958 -74.8049 163.1439 46.9981 52.7067 171.3724 -68.4624 173.6564 -67.6779 52.4873 -69.8617 48.8039 168.9691 37.6013 -79.6733 159.6089 159.9073 42.6327 -78.0851 -81.3922 161.3333 40.6155 46.6243 -75.7909 168.7583 169.6188 47.2037 -68.2471 -74.2406 163.3442 47.8934 27.1615 150.7093 -89.1527 -147.7714 -24.2236 95.9143 2.5471 -176.6449 176.581 -2.611 -15.344 164.9961 107.9431 -71.7168 -137.4105 42.9296 -39.2175 -161.8184 77.9134 78.613 -43.9879 -164.2561 -160.8279 76.5712 -43.697 -15.5321 165.3007 107.5276 -71.6396 -137.5993 43.2335 0.1241 179.2408 179.7751 -1.1082 176.956 56.223 -62.1603 -2.1939 -122.9268 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 180.16049999999996 AuxInfo=1/0/N:15,14,10,9,7,8,12,11,3,6,4,13,5,2,1/CRV:2.3,7.3,12.3,13.3/rA:39CCCCC3CCCCCCC3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s1;s2;s3;s5s7;s1;s2;s4;s6;s11s12;s5;s13;s3;s3;s4;s4;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.579133 0.000000 1.562696 2.584192 0.000000 2.551771 1.552402 2.993555 0.000000 1.532126 2.586235 2.447813 3.928581 0.000000 2.582642 1.552169 3.962233 2.515407 3.144793 0.000000 2.501012 3.741529 1.537110 4.462936 2.432394 4.964925 0.000000 2.496812 3.621360 2.451941 4.794592 1.509705 4.503456 1.536116 0.000000 1.538630 2.578689 2.525457 3.066685 2.488316 3.016838 3.410317 3.546176 0.000000 2.544272 1.540013 3.047969 2.536702 2.969116 2.514048 3.859517 3.566215 3.918034 0.000000 3.943977 2.572664 4.427313 1.534369 5.153617 2.983136 5.844964 6.055069 4.470759 3.049561 0.000000 3.919165 2.561712 5.120081 2.849360 4.605232 1.497516 6.264987 5.892163 4.275841 3.192967 2.493113 0.000000 4.411691 2.923532 5.303496 2.529890 5.370496 2.506865 6.613232 6.502879 4.819517 3.418383 1.504660 1.339971 0.000000 2.563972 3.252782 3.748722 4.707696 1.331916 3.169637 3.687485 2.494839 3.092427 3.645070 5.755056 4.600942 5.626390 0.000000 5.908291 4.412445 6.748083 3.877121 6.845415 3.893437 8.076816 7.970106 6.250962 4.733975 2.537100 2.487205 1.497902 7.025447 0.000000 2.216211 3.214606 1.100883 3.175619 3.302324 4.522648 2.191473 3.356641 2.536403 3.939765 4.653875 5.592092 5.652337 4.532086 7.048095 0.000000 2.211087 2.567830 1.105537 2.744764 3.109405 4.103844 2.176318 3.021674 3.377872 2.608631 3.965155 5.037552 5.005281 4.382533 6.368846 1.762373 0.000000 2.779283 2.197659 2.592695 1.104705 4.179619 3.489092 4.078809 4.719405 3.431908 2.799121 2.163796 3.904778 3.461501 5.186712 4.689786 2.644235 2.098634 0.000000 2.747350 2.179357 3.303159 1.107797 4.209034 2.762814 4.791947 5.193497 2.653537 3.490434 2.166314 3.126165 2.911663 4.903324 4.171300 3.189745 3.356653 1.769520 0.000000 2.678816 2.194723 4.158363 2.916733 3.279753 1.112670 5.149917 4.744403 2.505053 3.463167 3.580204 2.124741 3.118566 3.173132 4.423019 4.528911 4.540322 3.893282 2.727551 0.000000 2.940391 2.186541 4.357402 3.470577 2.931952 1.109682 5.064455 4.275258 3.548315 2.631279 3.902228 2.137745 3.305093 2.601014 4.566522 5.088349 4.534760 4.335009 3.819174 1.772192 0.000000 3.069774 4.506111 2.186264 5.124648 2.993157 5.626237 1.104323 2.183207 3.515284 4.855957 6.592728 6.978566 7.362636 4.112003 8.839114 2.368933 3.023976 4.741394 5.246004 5.613889 5.762628 0.000000 3.403230 4.399224 2.196630 5.000977 3.342994 5.737295 1.101373 2.197548 4.433259 4.201241 6.270660 6.937229 7.159528 4.577229 8.571368 2.776414 2.356955 4.436465 5.467581 6.056358 5.820412 1.767005 0.000000 3.367879 4.601887 3.367853 5.802082 2.177521 5.311597 2.198528 1.103535 4.117215 4.611706 7.092980 6.752568 7.466385 2.736692 8.937707 4.115090 4.047760 5.754145 6.099531 5.419777 4.976478 2.377603 2.778196 0.000000 3.114214 3.841043 3.015085 5.065680 2.154055 4.735180 2.193215 1.106667 4.399399 3.322159 6.141624 5.998667 6.565089 2.946423 7.969233 4.039850 3.217126 4.963306 5.661678 5.198607 4.379955 3.044238 2.390195 1.767857 0.000000 2.192413 2.824572 3.499379 3.454657 2.793470 2.650536 4.301381 4.113037 1.098018 4.215473 4.636930 3.873031 4.639352 2.911903 6.005392 3.620224 4.269460 4.090596 2.972247 1.826198 3.103196 4.433368 5.347142 4.591615 4.906065 0.000000 2.184614 3.537419 2.766206 4.062207 2.683979 4.014858 3.226436 3.439851 1.095832 4.720620 5.517720 5.335544 5.913637 3.273589 7.346633 2.638494 3.802911 4.253433 3.642332 3.462285 4.387090 2.997310 4.293529 3.756653 4.454379 1.767418 0.000000 2.194088 2.856102 2.787275 2.744759 3.459888 3.390864 3.950287 4.395524 1.094996 4.286072 4.121856 4.372813 4.649700 4.147650 5.995770 2.429600 3.478819 3.030405 2.033391 2.870987 4.169610 4.019110 4.865104 5.040741 5.203479 1.767422 1.770412 0.000000 2.772271 2.192470 3.400809 3.502432 2.584101 2.802429 3.808576 3.102385 4.186356 1.095434 4.065273 3.673533 4.190973 3.042072 5.478179 4.423477 3.162570 3.794689 4.341201 3.705149 2.470510 4.809519 4.164421 4.037911 2.681312 4.382906 4.850631 4.788713 0.000000 3.511443 2.185045 4.059567 2.816119 3.969342 2.717190 4.939979 4.627965 4.745336 1.095962 2.731459 2.855705 2.886188 4.454453 3.994852 4.865115 3.503832 3.202247 3.826677 3.794990 2.847349 5.941634 5.215755 5.650898 4.290119 4.907305 5.642787 5.003363 1.762006 0.000000 2.825202 2.196039 2.719624 2.775268 3.337123 3.486278 3.469611 3.509398 4.272961 1.094411 3.380405 4.136913 4.120010 4.276950 5.374574 3.595618 1.959987 2.587264 3.782600 4.338317 3.687174 4.520951 3.559292 4.599615 3.182600 4.803803 4.958748 4.537001 1.766627 1.770612 0.000000 4.360733 2.963441 4.623134 2.178808 5.439422 3.582434 5.932721 6.143238 5.175127 2.863167 1.110206 3.113461 2.137630 6.112965 2.892723 4.975943 3.927412 2.418163 3.072413 4.378205 4.308339 6.794541 6.179918 7.225274 6.044402 5.438082 6.175188 4.920737 3.898550 2.332822 2.989164 0.000000 4.711675 3.512033 5.047892 2.169140 6.046267 3.899622 6.539274 6.922396 5.008528 4.100926 1.108066 3.302793 2.155579 6.690992 2.689713 5.055157 4.591625 2.552886 2.408787 4.299595 4.893929 7.197115 6.943904 7.951965 7.080248 5.206466 6.022374 4.435564 5.141198 3.805181 4.297577 1.768209 0.000000 4.758441 3.516462 6.068700 3.929255 5.227726 2.183839 7.116159 6.576653 5.012733 4.035624 3.492997 1.087933 2.123081 4.959259 2.732518 6.571125 6.044227 4.991403 4.115321 2.594808 2.423996 7.808736 7.823259 7.350367 6.656506 4.418805 6.022960 5.192815 4.315260 3.621664 5.047960 4.052287 4.210159 0.000000 2.877393 3.249484 4.308289 4.627971 2.132409 2.674605 4.537543 3.499791 3.071472 3.887151 5.535530 4.016083 5.172647 1.077397 6.498962 4.981114 4.918292 5.305852 4.695697 2.480109 2.081963 4.929557 5.474995 3.784836 3.943850 2.523666 3.432032 4.054152 3.420723 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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 1 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|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 1.17436 0.81378 0.72073 0.58569 0.86964 0.85015 0.86165 -0.04417 -0.02034 -0.04210 1.17439 0.81390 0.72172 0.54124 0.84810 0.85861 0.85792 -0.03593 -0.04850 -0.10220 1.17428 0.81412 0.72111 0.65610 0.86471 0.88501 0.91746 0.10927 0.16401 0.20498 1.17426 0.81410 0.71846 0.66110 0.86911 0.89154 0.90869 0.08184 0.17557 0.21833 1.17447 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0.000000 1.603530 0.000000 1.577669 2.627147 0.000000 2.590612 1.562835 3.038638 0.000000 1.556830 2.639179 2.450703 3.989303 0.000000 2.627498 1.561965 4.018492 2.518217 3.249934 0.000000 2.495111 3.828486 1.549454 4.538004 2.409343 5.049278 0.000000 2.515743 3.658369 2.418162 4.817901 1.526442 4.602611 1.548838 0.000000 1.559018 2.631656 2.536684 3.152680 2.524874 3.084749 3.294214 3.576044 0.000000 2.591563 1.556918 3.136647 2.550227 3.017930 2.516093 4.070965 3.613248 3.986894 0.000000 3.992398 2.592617 4.466659 1.546572 5.220891 3.011155 5.937751 6.068404 4.589796 3.018529 0.000000 3.980436 2.582155 5.183397 2.848621 4.719889 1.520507 6.372193 5.987591 4.383421 3.170464 2.506180 0.000000 4.495361 2.967888 5.379679 2.555394 5.488177 2.557545 6.740472 6.579728 4.971205 3.393550 1.521175 1.361248 0.000000 2.606016 3.348744 3.774343 4.815331 1.357148 3.331570 3.654891 2.543982 3.124070 3.733073 5.890361 4.787355 5.817152 0.000000 6.010990 4.473475 6.841942 3.931329 6.975785 3.958775 8.223941 8.053479 6.434318 4.710297 2.585745 2.525253 1.516390 7.232650 0.000000 2.235093 3.183577 1.104763 3.104379 3.362706 4.518292 2.223025 3.401528 2.584462 3.948381 4.572379 5.569930 5.622917 4.609415 7.034986 0.000000 2.224185 2.648016 1.105539 2.908781 3.018273 4.187204 2.172540 2.816402 3.448631 2.672317 4.100922 5.146049 5.148198 4.337084 6.530731 1.779430 0.000000 2.785157 2.204538 2.605669 1.106354 4.201235 3.493998 4.138361 4.697003 3.469012 2.842422 2.177349 3.913044 3.491453 5.253960 4.749979 2.512695 2.278283 0.000000 2.825802 2.191512 3.396466 1.107411 4.313460 2.736905 4.870380 5.273592 2.789373 3.508172 2.163958 3.081947 2.902595 5.035324 4.195055 3.194417 3.571028 1.780211 0.000000 2.742605 2.210212 4.225860 2.924574 3.417077 1.109356 5.204781 4.877980 2.594689 3.477534 3.618392 2.144756 3.177410 3.356995 4.502511 4.556176 4.643192 3.894052 2.710841 0.000000 2.979250 2.192968 4.418494 3.473450 3.039287 1.107860 5.173094 4.399188 3.595384 2.631710 3.917875 2.150477 3.336573 2.771904 4.606715 5.106907 4.582025 4.344327 3.799565 1.769564 0.000000 2.905132 4.433782 2.200171 5.086217 2.802121 5.494871 1.107200 2.189618 3.171679 4.946362 6.576627 6.885191 7.331397 3.846576 8.834427 2.482446 3.080958 4.745785 5.194591 5.430661 5.644582 0.000000 3.468331 4.622703 2.221893 5.183068 3.395026 5.959452 1.104745 2.228560 4.327747 4.622043 6.499113 7.197844 7.437220 4.629193 8.876015 2.722200 2.436125 4.593683 5.609056 6.207141 6.086456 1.786832 0.000000 3.449203 4.652776 3.415227 5.871130 2.202069 5.421033 2.239437 1.103948 4.261732 4.603252 7.127676 6.852396 7.552231 2.745146 9.023229 4.299925 3.880470 5.781721 6.260641 5.605197 5.077798 2.498450 2.738573 0.000000 3.014075 3.742096 2.790170 4.895397 2.176017 4.768265 2.180807 1.110720 4.345972 3.228085 5.956070 6.002588 6.492338 3.114075 7.896271 3.857576 2.742572 4.718791 5.555195 5.272352 4.502060 3.086866 2.469251 1.786494 0.000000 2.227050 2.988739 3.514913 3.700464 2.763207 2.863595 4.124111 4.070972 1.103392 4.352370 4.952905 4.170475 5.000974 2.850951 6.408123 3.679768 4.366899 4.260322 3.269691 2.094015 3.225661 3.955761 5.207896 4.610818 4.853448 0.000000 2.193026 3.579369 2.663306 4.079531 2.772971 4.140115 2.973365 3.478190 1.105517 4.779855 5.577783 5.480619 6.056881 3.404716 7.523082 2.581465 3.736076 4.180922 3.719276 3.639973 4.528924 2.498640 3.975826 3.975201 4.419366 1.773076 0.000000 2.219420 2.840233 2.885410 2.775691 3.507562 3.317190 3.944571 4.472139 1.104910 4.317528 4.169217 4.329340 4.678787 4.164236 6.060226 2.560369 3.669452 3.070583 2.098914 2.779675 4.092647 3.843450 4.862158 5.244214 5.146176 1.791076 1.784967 0.000000 2.772635 2.202965 3.428228 3.516646 2.578404 2.839863 3.964750 3.106532 4.209827 1.104772 4.067185 3.711155 4.221573 3.090335 5.510292 4.408700 3.109442 3.814211 4.361417 3.744157 2.516100 4.833436 4.538806 3.948014 2.630737 4.443049 4.888328 4.783982 0.000000 3.554653 2.199576 4.173328 2.857326 4.001699 2.660089 5.171818 4.675579 4.806144 1.103971 2.726022 2.762880 2.818924 4.510840 3.927780 4.889600 3.640063 3.309574 3.835701 3.745570 2.767053 6.042033 5.690183 5.624487 4.220770 5.048157 5.699968 5.016211 1.780011 0.000000 2.931056 2.227423 2.879430 2.766531 3.445116 3.500459 3.801619 3.612697 4.396057 1.105634 3.270552 4.087220 4.031637 4.413834 5.270087 3.652377 2.074219 2.615225 3.807677 4.378962 3.714414 4.792524 4.111211 4.652898 3.069542 4.979519 5.048509 4.645373 1.791417 1.783214 0.000000 4.388871 2.981086 4.641718 2.195868 5.473483 3.617465 6.035611 6.114941 5.270254 2.824976 1.111404 3.142421 2.158760 6.220902 2.938378 4.868806 4.024703 2.443805 3.079012 4.417650 4.331289 6.817924 6.449217 7.189982 5.805574 5.712610 6.199232 4.968600 3.891182 2.366627 2.832801 0.000000 4.768357 3.535234 5.089595 2.182513 6.122592 3.927449 6.619853 6.937534 5.143629 4.077748 1.109965 3.311202 2.161793 6.834842 2.735862 4.970927 4.750742 2.563079 2.414496 4.341086 4.910796 7.186475 7.133529 8.008037 6.877238 5.551447 6.083083 4.509266 5.145291 3.808849 4.194417 1.766490 0.000000 4.851203 3.562051 6.161964 3.940959 5.388905 2.234662 7.257152 6.727824 5.144727 4.037137 3.505252 1.100529 2.124219 5.199276 2.728449 6.583564 6.167876 5.012346 4.078009 2.639056 2.476522 7.729248 8.122142 7.501588 6.750220 4.730091 6.224348 5.153433 4.389852 3.529435 5.021996 4.082880 4.210302 0.000000 2.899465 3.339653 4.327122 4.736215 2.156391 2.840208 4.488175 3.552231 3.070832 3.974590 5.694740 4.225165 5.391341 1.095011 6.742101 5.031687 4.910231 5.374128 4.809147 2.656916 2.255607 4.606460 5.520969 3.820953 4.097957 2.451465 3.551136 4.005243 3.482745 4.575951 4.828188 6.168683 6.604431 4.485932 0.000000 3.595114 4.357967 4.559762 5.855083 2.140207 4.325922 4.115989 2.790132 4.122816 4.503772 6.892752 5.720691 6.783423 1.096974 8.159656 5.445769 5.079637 6.239530 6.121729 4.386970 3.613302 4.265544 4.972926 2.577720 3.282735 3.833477 4.228051 5.195369 3.674752 5.252677 5.121071 7.141802 7.868681 6.036902 1.860705 0.000000 6.528579 5.013911 7.529563 4.729389 7.336085 4.184257 8.834910 8.510884 6.894408 5.236714 3.534929 2.664073 2.183009 7.394095 1.104234 7.795339 7.286303 5.643336 4.930895 4.668097 4.651964 9.415843 9.551942 9.412851 8.370925 6.699103 7.999228 6.611209 5.879072 4.407595 5.940634 3.898610 3.785252 2.398719 6.792679 8.261360 0.000000 6.475777 4.892022 7.143140 4.335789 7.398493 4.609524 8.508276 8.330129 7.098488 4.805573 2.848014 3.270267 2.177458 7.742511 1.108928 7.384703 6.666871 4.982100 4.805638 5.313672 5.168317 9.222535 9.051520 9.324519 8.031732 7.175349 8.164666 6.758104 5.624048 3.896574 5.212880 2.773972 2.992734 3.530232 7.367913 8.623485 1.789957 0.000000 6.485389 5.041666 7.238647 4.213745 7.603135 4.599066 8.695389 8.688313 6.718402 5.482499 2.892157 3.247477 2.177834 7.920317 1.108696 7.267096 6.977050 4.966103 4.260805 4.954013 5.387381 9.234534 9.343179 9.681578 8.608040 6.727023 7.782054 6.175225 6.360396 4.811427 5.956326 3.401539 2.605882 3.481316 7.398270 8.902488 1.790835 1.776404 0.000000 1.2666197 0.3669430 0.3413114 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= 195 195 195 195 195 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 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= 9591 NPrTT= 47358 LenC2= 9088 LenP2D= 30447. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 1.39D-03 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 196 196 196 196 196 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -584.711636898990 -584.839165883202 -0.127528984213 -585.110577324895 -0.271411441693 -585.109607079019 0.000970245876 -585.116284385673 -0.006677306654 -585.116920746633 -0.000636360961 -585.116936015062 -0.000015268428 -585.116816863598 0.000119151464 -585.116816582539 0.000000281059 -585.116817433294 -0.000000850755 -585.116817697124 -0.000000263831 -585.116817699965 -0.000000002841 -585.116817700383 -0.000000000418 -585.116817700475 -0.000000000092 -585.116817700484 -0.000000000010 -585.116817700 15 5.825102196845e+02 -3.511213285243e+03 1.266396715557e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153367. IVT= 138616 IEndB= 138616 NGot= 939524096 MDV= 745310930 LenX= 745310930 LenY= 745271285 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.91627098e-02 2.92254588e-01 4.34337672e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.000530064 0.002883536 -0.001883660 -0.000080180 -0.001115170 -0.002184929 0.003023162 0.005696365 0.003014703 -0.001178434 0.003053573 -0.003409290 -0.004320994 0.016277150 0.003106626 -0.007519723 -0.003916151 -0.001770780 -0.008005232 0.005234895 -0.000299758 -0.008152443 -0.001791269 0.006803664 0.000365533 -0.001747495 -0.005694843 0.004245849 -0.000797720 0.002680228 -0.003190943 0.004693750 0.001012215 -0.010965730 -0.009689502 -0.002239823 0.013486891 0.009034798 0.003291909 0.003902148 -0.021459862 -0.005697797 0.006492164 -0.004515809 0.000444033 0.000774146 0.001602010 -0.002185599 -0.001656841 -0.000829690 -0.000623693 -0.000746131 0.000702675 0.000478026 0.002143185 -0.000609287 0.000801646 0.001673869 -0.001370187 0.003092633 0.001392683 0.001887602 -0.000448425 -0.000351322 -0.001195891 -0.001631907 -0.001578402 0.001998530 0.001321048 -0.000533440 -0.001907800 0.000789647 0.000951729 0.001540986 0.001966473 -0.001677664 -0.003150193 -0.003134704 -0.005601540 0.000526962 -0.001612103 0.002442990 0.005140100 -0.002867322 -0.003398160 -0.005226216 0.000682386 0.004947554 -0.000340866 0.002285922 -0.001388592 0.005718463 0.003294830 0.000938439 0.001104645 0.000612429 0.001431826 0.000199580 0.000190185 0.007883089 -0.004806636 -0.000030083 0.009490200 -0.001880155 -0.007461221 -0.012213952 -0.005175398 0.006357860 0.000785999 -0.005132836 -0.000173558 0.002157155 0.004649992 0.004930101 0.003501047 0.004712521 -0.003807068 0.021459862 0.004788713 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -585.127381117738 -585.127470026102 -0.000088908364 -585.127469733454 0.000000292648 -585.127301902164 0.000167831290 -585.127302460058 -0.000000557894 -585.127302236794 0.000000223264 -585.127302595229 -0.000000358435 -585.127302599485 -0.000000004256 -585.127302599624 -0.000000000139 -585.127302599597 0.000000000027 -585.127302599628 -0.000000000030 -585.127302600 11 5.818040235059e+02 -3.486095517802e+03 1.254247090695e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153367. IVT= 138616 IEndB= 138616 NGot= 939524096 MDV= 745310930 LenX= 745310930 LenY= 745271285 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -9.907715 -9.905607 -9.899502 -9.893776 -9.889048 -9.888320 -9.887649 -9.882994 -9.881818 -9.881706 -9.881142 -9.880838 -9.876150 -9.875159 -9.867957 -0.773484 -0.746517 -0.699319 -0.668738 -0.658453 -0.657291 -0.626369 -0.590817 -0.580868 -0.560098 -0.547237 -0.510722 -0.490445 -0.449182 -0.429004 -0.422682 -0.415182 -0.395073 -0.391671 -0.390621 -0.373223 -0.370299 -0.357788 -0.354469 -0.346393 -0.343332 -0.338405 -0.326741 -0.318068 -0.309848 -0.306988 -0.305493 -0.298492 -0.292729 -0.284221 -0.280362 -0.273359 -0.258340 -0.245440 -0.243343 -0.205027 -0.190412 -0.016681 0.002825 0.077060 0.088662 0.089579 0.101782 0.109737 0.110742 0.113152 0.119113 0.123795 0.128550 0.137202 0.138559 0.143630 0.145076 0.153053 0.159122 0.161717 0.166303 0.170424 0.172881 0.178949 0.182091 0.183990 0.187264 0.194413 0.201726 0.206813 0.208409 0.216118 0.221691 0.223676 0.225842 0.232096 0.244133 0.252785 0.259239 0.265038 0.270774 0.274211 0.287208 0.298260 0.304480 0.316226 0.324898 0.332451 0.334544 0.346742 0.351552 0.364237 0.365412 0.370536 0.387738 0.397673 0.406977 0.408683 0.418970 0.422252 0.425857 0.437631 0.441943 0.453333 0.455838 0.474697 0.482122 0.489503 0.495171 0.503502 0.516606 0.531908 0.544743 0.548613 0.563986 0.581549 0.598137 0.605258 0.618160 0.631613 0.644302 0.664591 0.687953 0.693897 0.713084 0.758088 0.833371 0.860493 0.866920 0.904456 0.918507 0.932627 0.945917 0.960070 0.974968 0.986451 0.994819 1.007630 1.015962 1.040615 1.057555 1.064752 1.084443 1.094566 1.109061 1.116768 1.123485 1.133710 1.141002 1.164984 1.189378 1.206392 1.216449 1.220504 1.243996 1.263570 1.272478 1.276816 1.290866 1.309342 1.333108 1.355231 1.372518 1.395186 1.438614 1.492667 1.555823 22.402951 22.475743 22.576598 22.589716 22.621537 22.633700 22.660131 22.670338 22.685614 22.689032 22.699506 22.716464 22.738620 22.754361 22.785596 15.959495 15.960563 15.955641 15.956993 15.956790 15.957847 15.956779 15.956818 15.956727 15.956249 15.956249 15.955671 15.955738 15.955052 15.955603 1.297359 1.366522 1.426557 1.453638 1.388952 1.456540 1.357480 1.451112 1.416399 1.392470 1.363155 1.344207 1.308139 1.193547 1.067637 1.115165 1.021728 1.135271 1.027115 0.981014 1.045369 0.953820 1.134644 1.033556 1.030126 1.013330 1.062544 1.173960 1.100933 1.267592 1.183059 1.214933 1.226818 1.283211 1.263336 1.237877 1.259312 1.311842 1.446210 1.393209 1.184305 1.165807 1.332048 1.376635 1.105970 1.020348 1.060609 1.058239 1.116822 1.094756 1.067447 1.032769 1.138414 1.142316 1.112625 1.099573 1.269676 1.224492 1.123844 1.278099 1.111225 1.135850 1.028010 1.084880 1.120388 1.194498 1.111832 1.029114 1.292025 1.094113 1.262016 1.025498 1.254853 1.293772 1.172871 1.275966 1.415442 1.353963 1.272682 1.425792 1.271938 1.479118 1.228244 1.515252 1.351892 1.416073 1.649502 1.695740 1.581958 1.506963 1.437796 1.819861 1.574050 2.179961 1.693257 1.653921 1.731154 2.095068 2.244242 2.033031 1.927644 1.783427 2.035252 2.493950 2.314292 2.186358 1.982566 2.043109 1.609400 2.028005 2.170611 1.886409 2.449269 2.178192 1.979107 2.005504 2.722826 2.113473 2.078969 1.865719 2.318402 1.907327 2.043997 2.054467 2.119256 2.043497 2.124442 2.355996 2.242216 2.868016 3.067718 2.988893 2.874611 3.026565 3.023187 2.885615 3.052869 3.053935 3.027051 3.076643 3.013946 2.740411 2.826273 2.614869 2.878659 2.696615 2.641629 2.769033 2.657262 2.720209 2.665903 2.651781 2.747401 2.677874 2.674566 2.725093 2.736960 2.751796 2.664642 2.686891 2.725659 2.896083 2.864932 2.863913 2.960654 2.917769 2.952503 3.182619 57.412220 57.405315 57.410683 57.410223 57.400996 57.396063 57.399668 57.397009 57.381147 57.395782 57.400629 57.385634 57.395713 57.395905 57.396418 5.818040235059D+02 PT2562S 2017-10-17T09:54:42.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H 0.230610 0.370765 -0.511042 -0.513001 0.553887 -0.484281 -0.489126 -0.604454 -0.812527 -0.835047 -0.563268 -0.457630 0.469948 -0.830121 -0.845648 0.218093 0.208596 0.224789 0.213970 0.204847 0.224011 0.221161 0.220978 0.231860 0.222673 0.216078 0.229428 0.217645 0.236924 0.243876 0.211566 0.221696 0.208065 0.216022 0.230845 0.227184 0.229670 0.218802 0.222156 0.00000 -9.88832 -9.88765 -9.88299 -9.88182 -9.88171 -9.88114 -9.88084 -9.87615 -9.87516 -9.86796 -0.77348 -0.74652 -0.69932 -0.66874 -0.65845 -0.65729 -0.62637 -0.59082 -0.58087 -0.56010 -0.54724 -0.51072 -0.49045 -0.44918 -0.42900 -0.42268 -0.41518 -0.39507 -0.39167 -0.39062 -0.37322 -0.37030 -0.35779 -0.35447 -0.34639 -0.34333 -0.33840 -0.32674 -0.31807 -0.30985 -0.30699 -0.30549 -0.29849 -0.29273 -0.28422 -0.28036 -0.27336 -0.25834 -0.24544 -0.24334 -0.20503 -0.19041 -0.01668 0.00282 0.07706 0.08866 0.08958 0.10178 0.10974 0.11074 0.11315 0.11911 0.12380 0.12855 0.13720 0.13856 0.14363 0.14508 0.15305 0.15912 0.16172 0.16630 0.17042 0.17288 0.17895 0.18209 0.18399 0.18726 0.19441 0.20173 0.20681 0.20841 0.21612 0.22169 0.22368 0.22584 0.23210 0.24413 0.25279 0.25924 0.26504 0.27077 0.27421 0.28721 0.29826 0.30448 0.31623 0.32490 0.33245 0.33454 0.34674 0.35155 0.36424 0.36541 0.37054 0.38774 0.39767 0.40698 0.40868 0.41897 0.42225 0.42586 0.43763 0.44194 0.45333 0.45584 0.47470 0.48212 0.48950 0.49517 0.50350 0.51661 0.53191 0.54474 0.54861 0.56399 0.58155 0.59814 0.60526 0.61816 0.63161 0.64430 0.66459 0.68795 0.69390 0.71308 0.75809 0.83337 0.86049 0.86692 0.90446 0.91851 0.93263 0.94592 0.96007 0.97497 0.98645 0.99482 1.00763 1.01596 1.04062 1.05756 1.06475 1.08444 1.09457 1.10906 1.11677 1.12349 1.13371 1.14100 1.16498 1.18938 1.20639 1.21645 1.22050 1.24400 1.26357 1.27248 1.27682 1.29087 1.30934 1.33311 1.35523 1.37252 1.39519 1.43861 1.49267 1.55582 22.40295 22.47574 22.57660 22.58972 22.62154 22.63370 22.66013 22.67034 22.68561 22.68903 22.69951 22.71646 22.73862 22.75436 22.78560 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 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0.25272 0.51618 0.27557 0.51301 0.26755 0.51266 0.26236 0.51461 0.27546 0.51513 0.26245 0.51394 0.25470 0.51048 0.27295 0.51374 0.26647 0.51188 0.26228 0.51340 0.26946 0.51133 0.25291 0.51176 0.24498 0.51366 0.28251 0.51168 0.26734 0.51163 0.28389 0.51636 0.28145 0.51586 0.26386 0.51350 0.26601 0.51104 0.26235 0.50833 0.27465 0.50822 0.27306 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 C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H 0.226960 0.356486 -0.511700 -0.518233 0.542726 -0.490930 -0.471857 -0.600158 -0.806400 -0.831879 -0.542944 -0.423983 0.441889 -0.810706 -0.828149 0.221988 0.208255 0.229285 0.208248 0.219433 0.224980 0.209925 0.222418 0.231360 0.216575 0.219792 0.225847 0.217141 0.235764 0.243267 0.203834 0.220971 0.204481 0.202195 0.220277 0.220490 0.226613 0.217016 0.218719 0.00000 -3.33053934e-02 3.15491299e-01 4.65282968e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0847 0.8019 0.1183 0.8150 -92.1882 -92.8681 -95.4076 -0.0676 -0.8817 0.6436 1.2997 0.6199 -1.9196 -0.0676 -0.8817 0.6436 0.9194 -10.2294 0.5582 2.7106 1.3445 7.2158 -2.5805 2.7005 -1.3832 2.3861 -3526.6322 -844.3334 -584.9136 -9.0003 -45.2907 -22.9432 -8.8194 -35.9728 -10.7508 -719.8802 -700.0253 -238.2400 -15.7183 -23.4238 -6.5033 0 -585.1273026 4.87E-9 3.607E-5 0.9663306,0.4608696,-1.4272003,-0.0502866,-0.6555003,0.4785213 C01 [X(C15H24)] -0.0333054 0.3154913 0.0465283 @ 0.000101774 0.000037311 0.000177278 -0.000020420 -0.000012677 -0.000038732 -0.000036335 -0.000009679 -0.000040268 -0.000010367 0.000028575 -0.000029436 -0.000005303 -0.000122241 -0.000070144 -0.000062006 0.000028738 -0.000032491 0.000034849 -0.000040186 0.000023909 0.000029318 0.000102939 0.000039004 -0.000005909 -0.000033446 -0.000097964 0.000037231 0.000029050 0.000017102 -0.000026279 -0.000051389 -0.000012402 -0.000009916 0.000013684 0.000007055 0.000019960 -0.000003381 -0.000008701 0.000035363 0.000013537 0.000022742 0.000021178 -0.000028357 -0.000004129 0.000028358 0.000025587 -0.000025751 -0.000030423 -0.000027869 -0.000013980 0.000021437 -0.000020536 0.000002458 -0.000005947 -0.000016776 0.000010762 0.000004835 0.000008805 0.000005271 0.000023369 -0.000003871 0.000014002 0.000030053 0.000024507 0.000099760 -0.000014920 0.000031881 0.000027954 -0.000046527 -0.000026288 -0.000006325 -0.000031376 -0.000021690 -0.000065339 -0.000007192 -0.000002374 0.000050296 0.000001850 -0.000001467 -0.000021955 -0.000031830 -0.000010756 0.000001090 -0.000004012 0.000018177 -0.000015693 0.000004523 0.000021819 -0.000003684 0.000000971 -0.000003613 0.000000859 0.000013186 -0.000000662 0.000002821 0.000003502 -0.000000160 -0.000022716 0.000014943 0.000004373 0.000000803 -0.000030757 0.000016202 0.000021982 -0.000008096 0.000029475 0.000015327 -0.000018714 0.000012379 -0.000023588 -0.000008292 -0.000014881 -0.000016120 -0.000012078 0.000005263 0.000008944 180.16049999999996 AuxInfo=1/0/N:15,14,10,9,7,8,12,11,3,6,4,13,5,2,1/CRV:2.3,7.3,12.3,13.3/rA:39CCCCC3CCCCCCC3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s1;s2;s3;s5s7;s1;s2;s4;s6;s11s12;s5;s13;s3;s3;s4;s4;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000182296 EM64L-G09RevD.01 17-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C15H24)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 180.16049999999996 0 1 AuxInfo=1/0/N:15,14,10,9,7,8,12,11,3,6,4,13,5,2,1/CRV:2.3,7.3,12.3,13.3/rA:39CCCCC3CCCCCCC3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s1;s2;s3;s5s7;s1;s2;s4;s6;s11s12;s5;s13;s3;s3;s4;s4;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2877.inp" -scrdir="/scratch/" chk=000182296-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000182296 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 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 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| 0.000291 0.000084 0.028608 0.009260 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.895242e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1064.9171018286 198 456 198 57 57 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 0 180.16049999999996 AuxInfo=1/0/N:15,14,10,9,7,8,12,11,3,6,4,13,5,2,1/CRV:2.3,7.3,12.3,13.3/rA:39CCCCC3CCCCCCC3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s1;s2;s3;s5s7;s1;s2;s4;s6;s11s12;s5;s13;s3;s3;s4;s4;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.603530 0.000000 1.577668 2.627146 0.000000 2.590612 1.562835 3.038638 0.000000 1.556830 2.639180 2.450703 3.989304 0.000000 2.627498 1.561965 4.018492 2.518217 3.249935 0.000000 2.495111 3.828486 1.549455 4.538005 2.409343 5.049278 0.000000 2.515744 3.658369 2.418162 4.817902 1.526442 4.602612 1.548838 0.000000 1.559018 2.631656 2.536683 3.152679 2.524874 3.084748 3.294214 3.576044 0.000000 2.591563 1.556918 3.136647 2.550227 3.017931 2.516093 4.070965 3.613248 3.986893 0.000000 3.992398 2.592617 4.466658 1.546572 5.220892 3.011154 5.937751 6.068404 4.589796 3.018528 0.000000 3.980436 2.582155 5.183396 2.848621 4.719889 1.520506 6.372193 5.987592 4.383420 3.170464 2.506181 0.000000 4.495361 2.967888 5.379679 2.555394 5.488177 2.557544 6.740472 6.579728 4.971204 3.393550 1.521176 1.361248 0.000000 2.606017 3.348744 3.774343 4.815332 1.357148 3.331571 3.654891 2.543982 3.124070 3.733073 5.890361 4.787354 5.817153 0.000000 6.010990 4.473475 6.841941 3.931329 6.975785 3.958774 8.223941 8.053479 6.434317 4.710297 2.585746 2.525254 1.516390 7.232650 0.000000 2.235093 3.183577 1.104763 3.104379 3.362707 4.518292 2.223024 3.401528 2.584463 3.948381 4.572379 5.569930 5.622917 4.609415 7.034986 0.000000 2.224185 2.648016 1.105538 2.908782 3.018273 4.187204 2.172539 2.816402 3.448631 2.672317 4.100921 5.146049 5.148198 4.337084 6.530731 1.779429 0.000000 2.785157 2.204538 2.605668 1.106355 4.201235 3.493998 4.138361 4.697003 3.469012 2.842422 2.177349 3.913044 3.491453 5.253960 4.749979 2.512695 2.278283 0.000000 2.825802 2.191512 3.396465 1.107410 4.313460 2.736904 4.870380 5.273592 2.789373 3.508172 2.163958 3.081946 2.902596 5.035324 4.195055 3.194418 3.571028 1.780212 0.000000 2.742605 2.210213 4.225859 2.924574 3.417077 1.109355 5.204780 4.877980 2.594688 3.477533 3.618392 2.144756 3.177410 3.356995 4.502511 4.556177 4.643192 3.894052 2.710840 0.000000 2.979249 2.192968 4.418493 3.473451 3.039287 1.107861 5.173094 4.399188 3.595383 2.631710 3.917875 2.150476 3.336573 2.771904 4.606715 5.106907 4.582025 4.344327 3.799565 1.769564 0.000000 2.905132 4.433781 2.200172 5.086217 2.802121 5.494871 1.107200 2.189618 3.171679 4.946362 6.576627 6.885191 7.331396 3.846576 8.834427 2.482446 3.080958 4.745785 5.194591 5.430661 5.644581 0.000000 3.468331 4.622703 2.221893 5.183068 3.395026 5.959452 1.104745 2.228560 4.327748 4.622042 6.499112 7.197844 7.437220 4.629193 8.876015 2.722199 2.436125 4.593682 5.609056 6.207141 6.086456 1.786833 0.000000 3.449203 4.652775 3.415227 5.871130 2.202068 5.421033 2.239437 1.103947 4.261731 4.603252 7.127675 6.852396 7.552230 2.745145 9.023228 4.299925 3.880470 5.781720 6.260641 5.605197 5.077797 2.498450 2.738573 0.000000 3.014075 3.742095 2.790170 4.895398 2.176017 4.768266 2.180807 1.110720 4.345972 3.228085 5.956070 6.002588 6.492337 3.114075 7.896271 3.857576 2.742571 4.718790 5.555194 5.272351 4.502060 3.086867 2.469251 1.786494 0.000000 2.227050 2.988739 3.514913 3.700464 2.763208 2.863595 4.124111 4.070973 1.103392 4.352369 4.952905 4.170475 5.000974 2.850952 6.408122 3.679768 4.366898 4.260321 3.269690 2.094014 3.225661 3.955761 5.207897 4.610818 4.853448 0.000000 2.193027 3.579369 2.663306 4.079531 2.772971 4.140115 2.973365 3.478190 1.105517 4.779855 5.577782 5.480619 6.056881 3.404717 7.523082 2.581466 3.736075 4.180922 3.719275 3.639973 4.528924 2.498639 3.975826 3.975201 4.419367 1.773076 0.000000 2.219420 2.840233 2.885410 2.775691 3.507562 3.317191 3.944571 4.472140 1.104911 4.317528 4.169217 4.329340 4.678788 4.164237 6.060225 2.560369 3.669452 3.070583 2.098914 2.779676 4.092648 3.843450 4.862159 5.244214 5.146177 1.791076 1.784967 0.000000 2.772635 2.202965 3.428228 3.516646 2.578404 2.839864 3.964750 3.106533 4.209827 1.104773 4.067185 3.711155 4.221573 3.090335 5.510292 4.408700 3.109442 3.814211 4.361417 3.744157 2.516100 4.833437 4.538806 3.948014 2.630737 4.443049 4.888329 4.783982 0.000000 3.554653 2.199575 4.173328 2.857326 4.001700 2.660088 5.171819 4.675579 4.806144 1.103971 2.726022 2.762879 2.818923 4.510840 3.927779 4.889601 3.640064 3.309574 3.835701 3.745570 2.767053 6.042033 5.690184 5.624486 4.220770 5.048157 5.699968 5.016211 1.780011 0.000000 2.931056 2.227422 2.879430 2.766531 3.445116 3.500459 3.801619 3.612697 4.396056 1.105633 3.270551 4.087220 4.031636 4.413834 5.270087 3.652377 2.074219 2.615225 3.807677 4.378961 3.714413 4.792524 4.111210 4.652897 3.069541 4.979519 5.048509 4.645373 1.791417 1.783215 0.000000 4.388871 2.981085 4.641717 2.195867 5.473483 3.617465 6.035611 6.114941 5.270254 2.824976 1.111404 3.142421 2.158760 6.220902 2.938378 4.868806 4.024704 2.443805 3.079012 4.417650 4.331289 6.817924 6.449217 7.189981 5.805574 5.712610 6.199232 4.968600 3.891182 2.366627 2.832801 0.000000 4.768357 3.535234 5.089595 2.182513 6.122593 3.927449 6.619853 6.937534 5.143629 4.077748 1.109965 3.311202 2.161793 6.834842 2.735862 4.970928 4.750743 2.563079 2.414496 4.341086 4.910796 7.186475 7.133528 8.008037 6.877238 5.551447 6.083083 4.509266 5.145291 3.808849 4.194416 1.766490 0.000000 4.851203 3.562052 6.161964 3.940959 5.388906 2.234663 7.257153 6.727825 5.144727 4.037138 3.505253 1.100530 2.124219 5.199276 2.728449 6.583565 6.167877 5.012347 4.078009 2.639057 2.476522 7.729249 8.122142 7.501588 6.750220 4.730091 6.224348 5.153434 4.389852 3.529435 5.021996 4.082881 4.210303 0.000000 2.899464 3.339653 4.327121 4.736215 2.156392 2.840209 4.488175 3.552232 3.070831 3.974590 5.694740 4.225164 5.391341 1.095011 6.742101 5.031687 4.910231 5.374128 4.809147 2.656916 2.255607 4.606459 5.520969 3.820953 4.097958 2.451465 3.551136 4.005243 3.482745 4.575951 4.828188 6.168683 6.604431 4.485933 0.000000 3.595114 4.357967 4.559762 5.855084 2.140207 4.325923 4.115989 2.790132 4.122815 4.503771 6.892752 5.720690 6.783422 1.096973 8.159656 5.445769 5.079637 6.239529 6.121728 4.386969 3.613302 4.265543 4.972926 2.577719 3.282735 3.833478 4.228051 5.195369 3.674752 5.252676 5.121071 7.141801 7.868680 6.036902 1.860705 0.000000 6.528578 5.013911 7.529562 4.729389 7.336085 4.184256 8.834910 8.510884 6.894407 5.236714 3.534930 2.664073 2.183009 7.394095 1.104234 7.795339 7.286303 5.643337 4.930894 4.668097 4.651964 9.415842 9.551942 9.412851 8.370925 6.699102 7.999228 6.611209 5.879072 4.407595 5.940633 3.898610 3.785251 2.398719 6.792679 8.261359 0.000000 6.475777 4.892023 7.143140 4.335790 7.398494 4.609524 8.508277 8.330129 7.098487 4.805573 2.848015 3.270267 2.177458 7.742511 1.108928 7.384704 6.666872 4.982101 4.805639 5.313673 5.168317 9.222536 9.051521 9.324518 8.031732 7.175349 8.164666 6.758104 5.624049 3.896574 5.212881 2.773973 2.992735 3.530232 7.367913 8.623485 1.789957 0.000000 6.485389 5.041666 7.238647 4.213745 7.603135 4.599065 8.695389 8.688313 6.718402 5.482499 2.892158 3.247477 2.177834 7.920318 1.108696 7.267096 6.977050 4.966104 4.260805 4.954013 5.387381 9.234534 9.343179 9.681577 8.608040 6.727022 7.782055 6.175226 6.360396 4.811426 5.956326 3.401539 2.605883 3.481316 7.398271 8.902488 1.790835 1.776404 0.000000 C15H24 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 0 180.16049999999996 AuxInfo=1/0/N:15,14,10,9,7,8,12,11,3,6,4,13,5,2,1/CRV:2.3,7.3,12.3,13.3/rA:39CCCCC3CCCCCCC3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s1;s2;s3;s5s7;s1;s2;s4;s6;s11s12;s5;s13;s3;s3;s4;s4;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2666197 0.3669430 0.3413114 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= 9591 NPrTT= 47358 LenC2= 9088 LenP2D= 30447. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 1.39D-03 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 195 195 195 196 196 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -584.745367371882 -584.865851050077 -0.120483678195 -585.122268061743 -0.256417011666 -585.119733436185 0.002534625557 -585.126781841514 -0.007048405329 -585.127257322000 -0.000475480486 -585.127271896446 -0.000014574446 -585.127329097159 -0.000057200712 -585.127328526783 0.000000570376 -585.127329753840 -0.000001227057 -585.127329922018 -0.000000168178 -585.127329926867 -0.000000004849 -585.127329927390 -0.000000000523 -585.127329927512 -0.000000000123 -585.127329927506 0.000000000006 -585.127329928 15 5.818038930300e+02 -3.486095166900e+03 1.254246842114e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=198153703. IVT= 138952 IEndB= 138952 NGot= 939524096 MDV= 745310594 LenX= 745310594 LenY= 745270949 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= 19701 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= 939523504 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=198026008. 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= 19701 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= 8.04D-15 1.00D-09 XBig12= 2.21D+02 7.80D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 8.04D-15 1.00D-09 XBig12= 3.86D+01 2.05D+00. 117 vectors produced by pass 2 Test12= 8.04D-15 1.00D-09 XBig12= 1.14D-01 2.99D-02. 117 vectors produced by pass 3 Test12= 8.04D-15 1.00D-09 XBig12= 2.85D-05 4.88D-04. 44 vectors produced by pass 4 Test12= 8.04D-15 1.00D-09 XBig12= 1.60D-09 2.61D-06. 3 vectors produced by pass 5 Test12= 8.04D-15 1.00D-09 XBig12= 5.05D-14 1.86D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 515 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 154.25 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 181.728 -6.552 156.924 1.205 2.156 124.104 255.710 -22.867 303.307 0.290 11.260 213.145 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2927.300S 2017-10-17T10:07:03.000+02:00 -9.90772 -9.90562 -9.89952 -9.89378 -9.88906 -9.88832 -9.88765 -9.88299 -9.88182 -9.88171 -9.88114 -9.88084 -9.87615 -9.87517 -9.86796 -0.77349 -0.74652 -0.69932 -0.66874 -0.65845 -0.65729 -0.62637 -0.59082 -0.58087 -0.56010 -0.54724 -0.51072 -0.49045 -0.44919 -0.42901 -0.42268 -0.41519 -0.39507 -0.39167 -0.39062 -0.37322 -0.37030 -0.35779 -0.35447 -0.34640 -0.34333 -0.33840 -0.32674 -0.31807 -0.30985 -0.30699 -0.30550 -0.29850 -0.29273 -0.28422 -0.28037 -0.27336 -0.25834 -0.24544 -0.24335 -0.20503 -0.19041 -0.01669 0.00282 0.07706 0.08866 0.08958 0.10178 0.10973 0.11074 0.11316 0.11911 0.12379 0.12855 0.13720 0.13856 0.14363 0.14507 0.15305 0.15912 0.16171 0.16630 0.17042 0.17288 0.17895 0.18209 0.18399 0.18726 0.19441 0.20172 0.20682 0.20841 0.21612 0.22169 0.22368 0.22584 0.23210 0.24413 0.25278 0.25923 0.26503 0.27077 0.27421 0.28720 0.29826 0.30448 0.31622 0.32489 0.33245 0.33454 0.34674 0.35155 0.36424 0.36541 0.37052 0.38773 0.39767 0.40698 0.40869 0.41897 0.42225 0.42584 0.43763 0.44194 0.45333 0.45584 0.47471 0.48210 0.48946 0.49517 0.50350 0.51660 0.53190 0.54474 0.54862 0.56398 0.58153 0.59812 0.60525 0.61813 0.63161 0.64430 0.66460 0.68794 0.69389 0.71307 0.75808 0.83335 0.86049 0.86693 0.90445 0.91850 0.93263 0.94592 0.96007 0.97497 0.98644 0.99481 1.00763 1.01595 1.04061 1.05756 1.06474 1.08444 1.09459 1.10906 1.11676 1.12349 1.13370 1.14100 1.16498 1.18938 1.20639 1.21645 1.22050 1.24399 1.26357 1.27246 1.27681 1.29087 1.30934 1.33310 1.35525 1.37251 1.39517 1.43861 1.49266 1.55583 22.40294 22.47573 22.57659 22.58971 22.62153 22.63370 22.66013 22.67034 22.68561 22.68903 22.69950 22.71646 22.73861 22.75436 22.78559 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 C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H 0.227159 0.356205 -0.511615 -0.518135 0.542550 -0.490846 -0.471735 -0.600353 -0.806434 -0.831791 -0.542847 -0.423903 0.441808 -0.810665 -0.828192 0.221970 0.208244 0.229271 0.208226 0.219426 0.224978 0.209909 0.222396 0.231405 0.216624 0.219778 0.225837 0.217158 0.235774 0.243228 0.203814 0.220953 0.204471 0.202164 0.220280 0.220493 0.226630 0.217034 0.218729 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 C C C C C C C C C C C C C C C 0.227159 0.356205 -0.081400 -0.080638 0.542550 -0.046442 -0.039430 -0.152323 -0.143661 -0.148975 -0.117423 -0.221739 0.441808 -0.369893 -0.165798 0.00000 -2.80340956e-02 -3.18861093e-01 -1.89304629e-02 1.81727652e+02 -6.55208303e+00 1.56923926e+02 1.20492817e+00 2.15564861e+00 1.24103727e+02 -12.0752 -0.0005 -0.0003 0.0002 8.5840 13.2903 57.3693 73.2587 101.3660 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 57.2194 73.1785 101.3309 137.3855 167.6163 180.3674 199.8763 225.8951 237.9038 257.9645 268.1353 279.2016 292.3851 305.5868 319.3887 353.2456 383.6583 401.4160 431.3025 437.6116 465.9228 505.0673 522.3013 557.0050 602.9565 652.3971 698.9499 703.8000 757.6965 776.7920 809.8143 834.6114 843.0321 878.1391 881.0241 897.3410 908.2772 914.7627 917.6518 957.1202 960.1858 965.0145 984.3760 999.2879 1028.0212 1034.5412 1039.5536 1061.1128 1075.1720 1087.2541 1108.5534 1124.4325 1148.4335 1160.6869 1168.3751 1180.4857 1189.1493 1205.6209 1216.8334 1247.3130 1260.1213 1266.7231 1284.1648 1303.1657 1311.5255 1312.6278 1324.4296 1336.4676 1371.2295 1384.1512 1388.9361 1392.4116 1429.7211 1450.9577 1454.7535 1458.7489 1461.2031 1461.8946 1471.5134 1472.2421 1475.1267 1479.7806 1486.5319 1487.3998 1496.4011 1663.7485 1699.0776 2944.6110 2954.4853 2958.0732 2961.8266 2977.4267 2980.4809 2982.9136 2992.6913 2995.5910 3002.9092 3010.1077 3023.5031 3044.1140 3052.9009 3055.6267 3067.7134 3070.9160 3073.0782 3073.5440 3077.7772 3083.9747 3084.9186 3089.0988 3186.2774 2.9799 2.9663 2.6948 2.9147 1.3556 1.6038 1.6728 1.9446 2.2707 1.6528 1.3997 2.2557 2.4107 2.5097 2.3215 2.2278 2.1473 2.1671 2.0093 2.3367 2.5399 2.4523 3.5669 3.5416 2.4518 3.5782 1.7766 1.6682 2.2851 2.1036 1.3236 1.8172 1.7699 1.9175 1.8837 1.7495 1.7649 2.0472 1.4440 1.7645 1.7395 1.5603 1.8194 1.8447 1.8138 1.4968 1.8072 1.6540 1.5563 1.7945 1.9104 2.0239 1.8404 1.7743 1.9402 1.7415 2.1895 1.6787 1.8409 1.6972 1.7440 1.7062 1.3459 1.3879 1.3986 1.5162 1.3702 1.6151 1.7876 1.2207 1.1974 1.2419 1.1726 1.0899 1.0797 1.0725 1.0537 1.0742 1.0827 1.0677 1.0600 1.0741 1.0667 1.0634 1.0614 5.6519 6.4617 1.0604 1.0391 1.0668 1.0593 1.0617 1.0397 1.0435 1.0616 1.0803 1.0623 1.0984 1.0966 1.1015 1.0999 1.0958 1.1022 1.0989 1.0986 1.0992 1.0984 1.0987 1.0906 1.0628 1.1126 0.0057 0.0094 0.0163 0.0324 0.0224 0.0307 0.0394 0.0585 0.0757 0.0648 0.0593 0.1036 0.1214 0.1381 0.1395 0.1638 0.1862 0.2057 0.2202 0.2636 0.3249 0.3686 0.5733 0.6474 0.5252 0.8973 0.5114 0.4868 0.7730 0.7478 0.5114 0.7458 0.7411 0.8712 0.8615 0.8300 0.8578 1.0093 0.7164 0.9524 0.9449 0.8561 1.0387 1.0853 1.1294 0.9439 1.1507 1.0972 1.0600 1.2498 1.3832 1.5076 1.4301 1.4084 1.5605 1.4299 1.8242 1.4376 1.6060 1.5558 1.6316 1.6130 1.3077 1.3887 1.4174 1.5392 1.4161 1.6997 1.9804 1.3780 1.3609 1.4186 1.4122 1.3520 1.3463 1.3447 1.3255 1.3526 1.3813 1.3635 1.3590 1.3858 1.3887 1.3861 1.4003 9.2176 10.9907 5.4170 5.3438 5.4999 5.4751 5.5452 5.4417 5.4707 5.6018 5.7115 5.6439 5.8638 5.9064 6.0136 6.0402 6.0282 6.1111 6.1057 6.1127 6.1179 6.1306 6.1568 6.1153 5.9751 6.6551 0.1013 0.0369 0.0404 0.1899 0.7101 0.1900 0.1191 0.1426 0.4639 1.0956 1.0185 0.7258 0.4500 0.0593 0.5775 0.9296 1.1535 0.4448 4.1887 2.0139 0.0124 2.8450 0.9329 0.3015 0.3589 4.7157 1.9626 0.5091 4.6059 4.9108 11.4501 0.8457 2.5092 3.5304 1.5468 3.9881 3.0329 5.5042 55.0643 0.0494 2.6327 3.9253 1.8481 1.8595 1.8146 4.8948 13.1652 6.2515 2.5340 17.7016 7.7052 1.8274 1.8441 3.0379 11.1501 1.2976 0.8075 4.7395 7.4404 6.0732 1.8293 1.3528 0.7974 4.4475 0.5984 1.0665 2.1324 7.3874 3.9449 38.9977 5.8893 10.1336 13.9363 13.7267 5.9446 3.8894 10.0535 3.8315 1.8174 19.1753 0.1944 9.8308 15.6175 5.2398 5.4840 21.7432 0.6926 25.4137 75.6802 21.2462 31.4842 12.3468 43.5557 14.3587 44.7998 35.8101 38.6910 24.1496 30.5294 38.5113 32.2028 38.1181 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