Gaussian 09 GINC-KIMIK2080 CBGUSER 000019984 EM64L-G09RevD.01 27-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 240.12479999999988 0 1 AuxInfo=1/0/N:15,16,17,18,14,11,8,7,9,10,12,13,6,3,2,1,4,5/E:(1,2)(3,4)/rA:38OOOOOOCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2s7;s4s7;s3s5s9;s3s8;s1s2;s4s5;s6s11;s12;s12;s13;s13;s7;s8;s9;s10;s11;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29649.inp" -scrdir="/scratch/" chk=000019984.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000019984 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 16 16 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 2 2 3 3 4 4 5 5 6 6 7 7 7 8 8 9 9 10 11 11 12 12 13 13 14 14 15 15 15 16 16 16 17 17 17 18 18 18 7 12 8 12 10 11 9 13 10 13 14 38 8 9 19 11 20 10 21 22 14 23 15 16 17 18 24 25 26 27 28 29 30 31 32 33 34 35 36 37 1.4315 1.4365 1.4319 1.4376 1.428 1.4253 1.4339 1.4365 1.4331 1.4374 1.4162 0.9725 1.5161 1.5149 1.0975 1.5326 1.0961 1.517 1.0974 1.0952 1.5247 1.0966 1.5273 1.5234 1.5242 1.5235 1.0951 1.0939 1.0952 1.0949 1.0957 1.0947 1.0952 1.095 1.095 1.096 1.0951 1.0957 1.0951 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 8 10 9 10 14 1 1 1 8 8 9 2 2 2 7 7 11 4 4 4 7 7 10 3 3 3 5 5 9 3 3 3 8 8 14 1 1 1 2 2 15 4 4 4 5 5 17 6 6 6 11 11 24 12 12 12 26 26 27 12 12 12 29 29 30 13 13 13 32 32 33 13 13 13 35 35 36 1 2 3 4 5 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 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 12 12 11 13 13 38 8 9 19 9 19 19 7 11 20 11 20 20 7 10 21 10 21 21 5 9 22 9 22 22 8 14 23 14 23 23 2 15 16 15 16 16 5 17 18 17 18 18 11 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 104.1609 105.6426 112.1788 104.5058 104.8851 107.6035 102.5632 111.1882 107.6593 114.511 110.2044 110.2914 103.9961 110.0443 109.8058 112.4795 110.2339 110.1151 110.3326 102.2848 107.3672 115.3436 110.7271 110.2215 110.1583 112.3872 109.2558 102.6985 109.3103 112.8368 109.618 107.9774 108.1861 111.2031 111.9509 107.7711 109.3629 109.5507 109.1419 108.4718 109.7937 110.5023 109.4661 109.4175 108.7044 108.5651 109.556 111.1139 108.5943 107.7131 108.4672 111.5384 111.5592 108.8472 111.1818 111.2144 110.9641 109.217 106.9101 107.1761 110.9628 111.2151 111.2646 106.9124 107.0961 109.2065 111.2722 110.6545 111.273 107.1619 109.2301 107.0739 110.7258 111.2545 111.2778 107.0114 107.1708 109.2232 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 7 7 7 12 12 12 8 8 8 11 11 11 10 10 10 13 13 13 9 9 9 13 13 13 10 10 10 38 38 38 1 1 1 9 9 9 19 19 19 1 1 1 8 8 8 19 19 19 2 2 2 7 7 7 20 20 20 4 4 4 7 7 7 21 21 21 3 3 3 8 8 8 23 23 23 1 1 1 2 2 2 16 16 16 1 1 1 2 2 2 15 15 15 4 4 4 5 5 5 18 18 18 4 4 4 5 5 5 17 17 17 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 5 5 5 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 7 7 7 12 12 12 8 8 8 12 12 12 10 10 10 11 11 11 9 9 9 13 13 13 10 10 10 13 13 13 14 14 14 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 8 9 19 2 15 16 7 11 20 1 15 16 5 9 22 8 14 23 7 10 21 5 17 18 3 9 22 4 17 18 11 24 25 2 11 20 2 11 20 2 11 20 4 10 21 4 10 21 4 10 21 3 14 23 3 14 23 3 14 23 3 5 22 3 5 22 3 5 22 6 24 25 6 24 25 6 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 -35.2567 -158.0934 80.9933 22.0519 -96.7104 142.1793 -23.2827 97.4078 -141.2269 1.6428 121.0731 -118.0844 -173.3122 -59.4546 66.5967 65.5578 -173.1549 -56.7731 -156.8568 -33.6352 82.3891 15.4518 -103.4062 135.0876 89.0679 -30.8401 -150.8739 10.6476 130.0323 -108.4634 -58.3604 62.5751 -179.7666 36.8088 -82.2313 154.4571 157.3784 38.3383 -84.9733 -77.5966 163.3633 40.0517 -161.6947 83.0545 -42.9714 82.6384 -32.6124 -158.6383 -42.3408 -157.5915 76.3825 -169.471 71.2062 -49.4121 -54.0293 -173.3521 66.0296 69.3486 -49.9742 -170.5924 -77.8611 40.4896 158.0509 41.9154 160.2661 -82.1726 168.1997 -73.4496 44.1117 59.2307 -59.3168 178.7207 179.5282 60.9807 -60.9818 -57.421 -175.9685 62.069 -179.9026 -57.9598 61.2465 60.785 -177.2722 -58.0659 -59.6183 62.3245 -178.4692 -58.5789 60.2956 -177.7166 61.283 -179.8424 -57.8547 -179.1078 -60.2333 61.7545 -58.5367 60.4862 179.3992 -177.9518 -58.929 59.9841 61.5039 -179.4733 -60.5602 -58.6645 60.205 -177.7488 60.9153 179.7847 -58.1691 -179.1275 -60.258 61.7881 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 228 228 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 38 38 38 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= 11026 NPrTT= 55716 LenC2= 10120 LenP2D= 32995. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 1.63D-03 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00218 0.00382 0.00428 0.00454 0.00468 0.00690 0.00904 0.00944 0.01325 0.01436 0.01648 0.02967 0.03805 0.04038 0.04296 0.04385 0.04601 0.04723 0.04763 0.04895 0.05481 0.05600 0.05626 0.05712 0.05726 0.05734 0.05753 0.05767 0.05775 0.05807 0.06006 0.06151 0.06253 0.07149 0.07754 0.08149 0.08292 0.08458 0.09025 0.09113 0.09431 0.09661 0.10218 0.11740 0.11927 0.13908 0.14296 0.14599 0.14847 0.15502 0.15842 0.15985 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16013 0.16039 0.16113 0.16696 0.17353 0.17444 0.19254 0.19434 0.20209 0.22122 0.24257 0.25406 0.27978 0.29432 0.29837 0.29957 0.30048 0.30224 0.30535 0.33129 0.33964 0.34000 0.34055 0.34115 0.34143 0.34163 0.34201 0.34219 0.34220 0.34225 0.34234 0.34239 0.34244 0.34249 0.34249 0.34257 0.34287 0.34492 0.34981 0.35890 0.36441 0.37225 0.38082 0.39102 0.39755 0.40071 0.40742 0.41851 0.44803 0.53107 RFO step: Lambda=-2.18747284D-07. 1 2 3 0.00147305 0.00000156 0.00000000 0.00000095 0.00000034 0.00000034 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 2.80350 2.80237 2.79950 2.84694 2.78931 2.81128 2.79540 2.81733 2.70839 2.84847 2.76411 1.87737 2.92533 2.89320 2.09253 2.91027 2.08525 2.92892 2.09460 2.08857 2.88917 2.09955 2.89804 2.88493 2.88851 2.88630 2.10089 2.08164 2.08516 2.08569 2.08473 2.08282 2.08566 2.08440 2.08482 2.08363 2.08540 2.08096 2.08618 2.08502 1.85239 1.88820 1.93622 1.88466 1.88822 1.86017 1.78023 1.87940 1.92865 2.03925 1.93257 1.89906 1.80754 1.92174 1.88015 1.95229 1.96187 1.93470 1.87762 1.78997 1.93245 2.03875 1.90557 1.91563 1.89417 1.94561 1.91604 1.81288 1.89118 1.99815 1.89682 1.83570 1.90623 1.99007 1.91620 1.91592 1.83411 1.94210 1.88573 1.88153 1.92081 1.99308 1.83163 1.93225 1.88868 1.86644 1.92570 2.01094 1.93279 1.93913 1.85809 1.90694 1.92107 1.90527 1.91526 1.92619 1.93374 1.90150 1.88734 1.89907 1.92644 1.92245 1.91829 1.89999 1.89785 1.89833 1.92109 1.92628 1.91926 1.90073 1.89973 1.89629 1.91139 1.91850 1.92150 1.90955 1.90369 1.89906 -0.66982 -2.82566 1.38551 0.46160 -1.57015 2.51191 -0.34893 1.74105 -2.43041 -0.05519 2.01770 -2.08150 -3.01741 -1.03122 1.20171 1.21806 -2.92747 -0.87214 -2.63871 -0.47916 1.56349 0.17241 -1.83547 2.22850 1.54229 -0.52970 -2.66115 0.23697 2.29017 -1.79379 -0.89751 1.22508 -2.98557 0.61859 -1.45038 2.64302 2.66239 0.59342 -1.59637 -1.43394 2.78028 0.59049 -2.72742 1.55629 -0.62934 1.56703 -0.43244 -2.61808 -0.63654 -2.63601 1.46153 -2.96088 1.28107 -0.87691 -0.96108 -3.00232 1.12289 1.24359 -0.79764 -2.95562 -1.41784 0.61846 2.67731 0.63014 2.66645 -1.55789 2.81071 -1.43617 0.62268 1.05350 -1.08792 3.10334 3.12979 0.98837 -1.10356 -0.99527 -3.13668 1.05457 2.99669 -1.19081 0.91380 0.99420 3.08989 -1.08869 -1.14602 0.94968 3.05428 -1.01302 1.08557 -3.10628 0.98060 3.07919 -1.11266 3.09926 -1.08533 1.00600 -1.17549 0.92303 3.01487 3.12173 -1.06294 1.02890 0.97457 3.07309 -1.11825 -1.05319 1.04518 3.13696 0.94167 3.04005 -1.15136 3.05697 -1.12783 0.96394 0.00002 0.00003 -0.00003 0.00005 -0.00001 -0.00004 0.00002 0.00015 0.00010 -0.00011 -0.00001 0.00000 0.00006 0.00000 -0.00001 0.00002 -0.00001 0.00003 -0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00002 0.00001 0.00003 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00003 0.00000 0.00004 0.00000 -0.00002 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00003 0.00000 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00001 -0.00001 -0.00004 -0.00001 0.00003 -0.00001 0.00000 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00002 0.00000 -0.00002 -0.00002 0.00002 0.00001 -0.00001 -0.00003 -0.00001 0.00001 0.00001 0.00002 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 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0.00006 -0.00009 -0.00028 0.00005 0.00039 0.00033 -0.00076 -0.00010 0.00001 0.00042 -0.00005 0.00002 0.00019 0.00000 0.00027 -0.00002 -0.00006 0.00011 0.00004 0.00009 0.00017 0.00012 0.00026 0.00004 0.00004 -0.00001 0.00001 -0.00001 -0.00003 0.00001 -0.00001 0.00000 -0.00004 0.00001 -0.00004 0.00001 0.00001 0.00017 0.00012 0.00032 0.00031 0.00011 0.00005 -0.00020 0.00005 0.00011 0.00014 -0.00013 0.00004 0.00009 -0.00006 0.00010 -0.00022 0.00002 0.00008 -0.00001 0.00007 -0.00001 0.00012 0.00006 -0.00022 0.00026 0.00004 0.00009 -0.00025 -0.00039 0.00021 0.00035 0.00013 0.00021 -0.00036 -0.00039 0.00012 -0.00015 0.00008 0.00005 -0.00005 0.00016 -0.00010 -0.00009 -0.00011 -0.00006 0.00014 0.00059 -0.00042 0.00015 0.00006 -0.00015 -0.00012 0.00001 0.00004 -0.00010 -0.00029 0.00001 0.00011 0.00013 0.00016 -0.00007 -0.00025 0.00010 0.00011 0.00009 0.00003 -0.00021 0.00000 -0.00017 0.00015 0.00004 0.00018 0.00011 -0.00035 -0.00008 0.00015 0.00014 0.00003 -0.00014 -0.00022 -0.00035 0.00064 0.00075 0.00078 0.00070 0.00046 0.00058 -0.00077 -0.00079 -0.00083 0.00071 0.00059 0.00097 -0.00029 -0.00046 -0.00015 0.00164 0.00181 0.00158 -0.00255 -0.00262 -0.00195 -0.00126 -0.00130 -0.00122 0.00241 0.00230 0.00225 -0.00034 -0.00034 -0.00035 -0.00040 -0.00028 -0.00022 -0.00042 -0.00029 -0.00023 -0.00037 -0.00024 -0.00018 0.00028 0.00013 0.00029 0.00042 0.00028 0.00044 0.00046 0.00031 0.00047 0.00037 0.00020 0.00061 0.00031 0.00014 0.00055 0.00023 0.00005 0.00047 -0.00063 -0.00044 -0.00096 -0.00053 -0.00034 -0.00087 -0.00055 -0.00036 -0.00088 0.00111 0.00102 0.00103 0.00142 0.00133 0.00134 0.00074 0.00064 0.00065 0.00046 0.00035 0.00036 0.00063 0.00052 0.00053 0.00052 0.00041 0.00042 -0.00152 -0.00159 -0.00164 -0.00158 -0.00165 -0.00171 -0.00159 -0.00166 -0.00172 0.00131 0.00138 0.00150 0.00140 0.00146 0.00159 0.00082 0.00088 0.00100 -0.00059 -0.00055 -0.00078 -0.00043 -0.00039 -0.00062 -0.00009 -0.00005 -0.00028 2.80341 2.80212 2.79922 2.84700 2.78922 2.81100 2.79545 2.81772 2.70872 2.84772 2.76401 1.87738 2.92574 2.89316 2.09255 2.91046 2.08526 2.92919 2.09459 2.08850 2.88928 2.09959 2.89813 2.88510 2.88863 2.88656 2.10093 2.08168 2.08515 2.08570 2.08472 2.08279 2.08567 2.08438 2.08483 2.08360 2.08541 2.08091 2.08619 2.08503 1.85256 1.88832 1.93653 1.88497 1.88832 1.86022 1.78003 1.87945 1.92876 2.03938 1.93244 1.89910 1.80762 1.92168 1.88026 1.95206 1.96189 1.93478 1.87760 1.79004 1.93244 2.03887 1.90562 1.91540 1.89443 1.94566 1.91613 1.81264 1.89079 1.99836 1.89717 1.83583 1.90644 1.98971 1.91581 1.91604 1.83396 1.94218 1.88579 1.88148 1.92097 1.99299 1.83153 1.93214 1.88862 1.86658 1.92629 2.01052 1.93294 1.93919 1.85794 1.90682 1.92109 1.90531 1.91516 1.92590 1.93375 1.90161 1.88747 1.89923 1.92637 1.92220 1.91839 1.90010 1.89794 1.89836 1.92088 1.92628 1.91910 1.90088 1.89977 1.89647 1.91150 1.91815 1.92142 1.90970 1.90384 1.89909 -0.66996 -2.82588 1.38516 0.46224 -1.56940 2.51269 -0.34823 1.74151 -2.42983 -0.05596 2.01691 -2.08234 -3.01670 -1.03064 1.20268 1.21777 -2.92793 -0.87228 -2.63707 -0.47734 1.56508 0.16985 -1.83809 2.22654 1.54103 -0.53100 -2.66237 0.23938 2.29247 -1.79154 -0.89784 1.22474 -2.98591 0.61819 -1.45066 2.64280 2.66197 0.59313 -1.59660 -1.43430 2.78004 0.59031 -2.72714 1.55642 -0.62905 1.56746 -0.43217 -2.61764 -0.63608 -2.63570 1.46201 -2.96051 1.28127 -0.87630 -0.96077 -3.00218 1.12344 1.24382 -0.79759 -2.95516 -1.41847 0.61802 2.67635 0.62961 2.66610 -1.55876 2.81016 -1.43653 0.62180 1.05461 -1.08690 3.10436 3.13121 0.98970 -1.10222 -0.99453 -3.13604 1.05522 2.99715 -1.19046 0.91416 0.99483 3.09041 -1.08816 -1.14549 0.95008 3.05470 -1.01453 1.08398 -3.10793 0.97903 3.07754 -1.11437 3.09768 -1.08700 1.00428 -1.17417 0.92441 3.01637 3.12313 -1.06147 1.03049 0.97539 3.07397 -1.11725 -1.05378 1.04463 3.13617 0.94125 3.03966 -1.15198 3.05689 -1.12788 0.96366 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000152 0.000020 0.007227 0.001473 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.846093e-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 2 2 3 3 4 4 5 5 6 6 7 7 7 8 8 9 9 10 11 11 12 12 13 13 14 14 15 15 15 16 16 16 17 17 17 18 18 18 7 12 8 12 10 11 9 13 10 13 14 38 8 9 19 11 20 10 21 22 14 23 15 16 17 18 24 25 26 27 28 29 30 31 32 33 34 35 36 37 1.4835 1.483 1.4814 1.5065 1.476 1.4877 1.4793 1.4909 1.4332 1.5073 1.4627 0.9935 1.548 1.531 1.1073 1.54 1.1035 1.5499 1.1084 1.1052 1.5289 1.111 1.5336 1.5266 1.5285 1.5274 1.1117 1.1016 1.1034 1.1037 1.1032 1.1022 1.1037 1.103 1.1032 1.1026 1.1035 1.1012 1.104 1.1033 -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 = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 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 7 8 10 9 10 14 1 1 1 8 8 9 2 2 2 7 7 11 4 4 4 7 7 10 3 3 3 5 5 9 3 3 3 8 8 14 1 1 1 2 2 15 4 4 4 5 5 17 6 6 6 11 11 24 12 12 12 26 26 27 12 12 12 29 29 30 13 13 13 32 32 33 13 13 13 35 35 36 1 2 3 4 5 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 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 12 12 11 13 13 38 8 9 19 9 19 19 7 11 20 11 20 20 7 10 21 10 21 21 5 9 22 9 22 22 8 14 23 14 23 23 2 15 16 15 16 16 5 17 18 17 18 18 11 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 106.1343 108.186 110.937 107.9832 108.1869 106.5797 101.9997 107.6819 110.5037 116.8402 110.7281 108.8082 103.5643 110.1074 107.7248 111.8579 112.4069 110.8503 107.5796 102.5578 110.7212 116.8118 109.1809 109.7574 108.5279 111.4755 109.781 103.8706 108.3567 114.4856 108.6799 105.1781 109.219 114.0227 109.79 109.774 105.0869 111.2742 108.0445 107.8039 110.0544 114.1952 104.9444 110.7097 108.2136 106.9393 110.3348 115.2185 110.7406 111.1042 106.4608 109.2595 110.0693 109.164 109.7364 110.3624 110.7949 108.9479 108.1367 108.8088 110.3771 110.1482 109.9099 108.8615 108.7388 108.7661 110.0701 110.3677 109.9657 108.9036 108.8464 108.6493 109.5144 109.9217 110.0939 109.409 109.0737 108.808 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 12 7 7 7 12 12 12 8 8 8 11 11 11 10 10 10 13 13 13 9 9 9 13 13 13 10 10 10 38 38 38 1 1 1 9 9 9 19 19 19 1 1 1 8 8 8 19 19 19 2 2 2 7 7 7 20 20 20 4 4 4 7 7 7 21 21 21 3 3 3 8 8 8 23 23 23 1 1 1 2 2 2 16 16 16 1 1 1 2 2 2 15 15 15 4 4 4 5 5 5 18 18 18 4 4 4 5 5 5 17 17 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 5 5 5 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 7 7 7 12 12 12 8 8 8 12 12 12 10 10 10 11 11 11 9 9 9 13 13 13 10 10 10 13 13 13 14 14 14 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 8 9 19 2 15 16 7 11 20 1 15 16 5 9 22 8 14 23 7 10 21 5 17 18 3 9 22 4 17 18 11 24 25 2 11 20 2 11 20 2 11 20 4 10 21 4 10 21 4 10 21 3 14 23 3 14 23 3 14 23 3 5 22 3 5 22 3 5 22 6 24 25 6 24 25 6 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 -38.3777 -161.8985 79.3841 26.4475 -89.9628 143.9216 -19.9921 99.7551 -139.2522 -3.1621 115.6055 -119.2614 -172.8849 -59.0848 68.853 69.7895 -167.7317 -49.9697 -151.1871 -27.4537 89.5817 9.8783 -105.1647 127.6835 88.3665 -30.3496 -152.4725 13.5775 131.217 -102.7768 -51.4233 70.1921 -171.0605 35.4425 -83.1007 151.4338 152.5437 34.0005 -91.465 -82.1585 159.2983 33.8328 -156.2695 89.169 -36.0587 89.7844 -24.7772 -150.0049 -36.471 -151.0325 83.7398 -169.6461 73.3999 -50.2432 -55.0661 -172.0201 64.3368 71.2524 -45.7017 -169.3447 -81.2364 35.4352 153.3986 36.1045 152.7761 -89.2605 161.0421 -82.2863 35.677 60.3609 -62.3331 177.808 179.3236 56.6295 -63.2293 -57.0248 -179.7188 60.4223 171.6974 -68.2282 52.3566 56.9633 177.0377 -62.3775 -65.6619 54.4125 174.9974 -58.0417 62.1984 -177.9769 56.1845 176.4247 -63.7507 177.5748 -62.1851 57.6396 -67.3504 52.8858 172.7395 178.8619 -60.9018 58.9519 55.8388 176.0751 -64.0712 -60.3436 59.8846 179.7344 53.9538 174.182 -65.9682 175.1518 -64.62 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 240.12479999999988 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13233 0.85932 0.94211 0.92560 0.96420 1.30644 1.17126 0.16124 0.44138 0.34983 1.13233 0.85932 0.94168 0.92655 1.02597 1.19412 1.22164 0.23803 0.36455 0.35607 1.13227 0.85941 0.93591 0.90509 1.03935 1.14384 1.27612 0.21614 0.34640 0.39788 1.13234 0.85930 0.94340 0.92439 0.98339 1.31134 1.14549 0.18174 0.43210 0.34479 1.13238 0.85925 0.94934 0.91362 1.00787 1.27278 1.15014 0.21503 0.42302 0.31553 1.13225 0.85957 0.94240 0.88755 1.06804 1.18211 1.22503 0.26514 0.42421 0.43491 1.17431 0.81386 0.74218 0.57454 0.83531 0.92557 0.84362 0.03311 0.13564 0.11234 1.17432 0.81395 0.74485 0.52967 0.72261 0.91270 0.96473 0.03455 0.02412 0.23933 1.17431 0.81389 0.74694 0.55919 0.83436 0.94408 0.82858 0.07161 0.11255 0.07680 1.17443 0.81391 0.76105 0.52117 0.75631 0.82403 0.94980 0.06327 0.04724 0.21625 1.17435 0.81394 0.74969 0.50730 0.72297 0.92566 0.94455 -0.01334 0.04528 0.14696 1.17456 0.81380 0.77341 0.37715 0.80458 0.82250 0.83846 -0.04449 0.04427 0.03648 1.17455 0.81379 0.77220 0.38384 0.81564 0.86542 0.78774 -0.04747 0.03135 0.02719 1.17431 0.81413 0.74414 0.60775 0.97420 0.79126 0.86406 0.24837 0.07913 0.10130 1.17420 0.81424 0.72975 0.66984 0.92037 0.89643 0.91990 0.20148 0.16598 0.20947 1.17419 0.81421 0.72892 0.68366 0.91636 0.92630 0.89684 0.19391 0.20807 0.16838 1.17420 0.81424 0.72985 0.67235 0.90856 0.89775 0.93189 0.18255 0.17604 0.22155 1.17419 0.81422 0.72920 0.67857 0.92914 0.90887 0.90174 0.21563 0.18794 0.17679 0.52033 0.21249 0.51848 0.20713 0.51846 0.22461 0.52083 0.21197 0.52011 0.24035 0.52037 0.28352 0.51641 0.23472 0.51108 0.25982 0.51149 0.26305 0.51448 0.25676 0.51396 0.25868 0.51126 0.26424 0.51082 0.26219 0.51119 0.26192 0.51385 0.25779 0.51099 0.26026 0.51052 0.23914 0.51185 0.27021 0.51135 0.26682 0.49138 0.15043 -0.1199 2.8024 0.5316 2.8549 -101.4625 -118.1261 -108.1240 3.9482 -2.5393 -2.9859 7.7750 -8.8886 1.1136 3.9482 -2.5393 -2.9859 -3.2847 48.3349 -2.4991 -21.6280 17.1255 0.8330 1.0911 -4.3249 10.8690 3.1505 -3653.6731 -1926.4007 -498.4834 -1.5242 -36.7586 106.0893 -27.9158 10.3499 5.1618 -912.8202 -756.0992 -357.6052 -7.7920 36.3353 -1.1638 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 0 240.12479999999988 AuxInfo=1/0/N:15,16,17,18,14,11,8,7,9,10,12,13,6,3,2,1,4,5/E:(1,2)(3,4)/rA:38OOOOOOCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2s7;s4s7;s3s5s9;s3s8;s1s2;s4s5;s6s11;s12;s12;s13;s13;s7;s8;s9;s10;s11;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.373141 0.000000 3.766018 3.762751 0.000000 3.678721 4.617724 3.030598 0.000000 4.578253 5.541793 2.361625 2.377779 0.000000 5.426498 4.442014 2.815319 5.795210 4.928174 0.000000 1.483546 2.380483 2.907629 2.429051 3.723174 5.014835 0.000000 2.356310 1.481430 2.460177 3.323656 4.190496 3.853219 1.548016 0.000000 2.434066 3.758013 2.501209 1.479262 2.349774 5.132114 1.531017 2.623077 0.000000 3.322792 4.229380 1.476040 2.363781 1.433220 4.080885 2.624303 2.988509 1.549920 0.000000 3.091035 2.476900 1.487667 3.778689 3.686628 2.461888 2.557980 1.540046 2.929613 2.441554 0.000000 1.482952 1.506535 4.435080 4.796585 5.764181 5.433231 2.371242 2.420207 3.698657 4.421709 3.316189 0.000000 4.827480 5.727226 3.086262 1.490866 1.507348 5.818469 3.679301 4.317998 2.402637 2.382183 4.293005 5.998437 0.000000 4.468968 3.148579 2.396170 4.999473 4.753796 1.462702 3.935612 2.574158 4.380053 3.726575 1.528882 4.330126 5.349305 0.000000 2.490245 2.456491 5.692676 5.433001 6.847293 6.808137 3.175076 3.439762 4.589078 5.618602 4.651520 1.533576 6.808262 5.580500 0.000000 2.435631 2.485482 5.073196 5.968246 6.480775 5.500776 3.617958 3.496082 4.679533 5.069987 3.848471 1.526637 7.003454 4.678453 2.569349 0.000000 5.709337 6.982484 4.503663 2.484116 2.439489 7.227811 4.740885 5.653644 3.356640 3.517955 5.691426 7.025546 1.528532 6.829393 7.716121 8.007206 0.000000 5.803619 6.156654 3.360471 2.445196 2.490992 5.738109 4.470739 4.685782 3.529978 3.308342 4.611263 6.751263 1.527365 5.289006 7.534140 7.819647 2.580443 0.000000 2.139597 2.823406 3.775929 2.482193 4.359961 5.917988 1.107318 2.199066 2.159472 3.498935 3.493083 2.788377 3.935448 4.723855 3.038853 4.232235 4.861987 4.631473 0.000000 3.306344 2.099438 2.814240 3.395551 4.518353 4.122607 2.217264 1.103469 3.170681 3.559666 2.190687 3.265848 4.367046 2.744292 3.966172 4.443931 5.762731 4.403394 2.435214 0.000000 2.490803 4.386995 3.429478 2.139411 2.789143 5.964508 2.165112 3.498280 1.108416 2.189134 3.797338 3.945540 2.915663 5.303821 4.734355 4.786562 3.396785 4.283031 2.650984 4.158439 0.000000 3.405223 4.534506 2.122356 3.334771 2.067210 4.127151 3.182082 3.544965 2.245825 1.105223 2.764406 4.510179 3.299363 4.022481 5.828704 4.836799 4.181170 4.311547 4.171594 4.317368 2.464227 0.000000 2.830529 2.655382 2.129722 4.321067 3.978199 2.697630 2.840587 2.182835 3.160389 2.609420 1.111034 3.075683 4.822007 2.172836 4.569799 3.206512 6.078410 5.385791 3.898808 3.099439 3.760662 2.473965 0.000000 5.007650 3.550417 2.642951 4.910755 4.886472 2.132254 4.185519 2.796297 4.616159 4.071597 2.166737 4.886711 5.224365 1.111742 5.957051 5.479604 6.749267 4.872547 4.781579 2.512461 5.649918 4.608968 3.090101 0.000000 4.598617 2.877599 3.372580 5.771394 5.722649 2.065441 4.312633 2.856300 5.040792 4.572466 2.169506 4.106529 6.292541 1.101556 5.286332 4.269728 7.758130 6.289742 5.047375 3.072913 5.895755 4.763604 2.511321 1.803727 0.000000 3.435563 2.667148 6.289506 6.297833 7.688659 7.028080 4.019524 3.920519 5.503359 6.421511 5.097595 2.170773 7.660210 5.765841 1.103418 2.869870 8.659612 8.249817 3.881926 4.306139 5.754222 6.639005 5.054184 6.107316 5.282853 0.000000 2.819564 3.427632 6.404224 5.948518 7.320095 7.611778 3.793107 4.331380 5.029656 6.120207 5.437236 2.178973 7.315301 6.473886 1.103701 2.793055 8.060423 8.198663 3.657493 4.953452 4.932168 6.205243 5.197267 6.931384 6.195071 1.796267 0.000000 2.701898 2.727953 5.622412 4.885294 6.609052 7.048303 2.912827 3.352765 4.312806 5.520990 4.767303 2.184071 6.334886 5.736386 1.103193 3.517293 7.198928 6.989942 2.408511 3.645908 4.521074 5.918172 4.904633 5.929164 5.584047 1.786732 1.794526 0.000000 2.670064 2.707998 4.500678 5.877212 5.989712 4.674580 3.703416 3.414636 4.518166 4.569161 3.306576 2.171911 6.717564 4.077850 3.515478 1.102179 7.769719 7.509763 4.540088 4.433725 4.685650 4.192208 2.454909 5.014593 3.738964 3.846020 3.816246 4.341313 0.000000 2.701405 3.446194 5.774524 6.361196 6.870475 6.406941 4.109627 4.334147 5.021396 5.516341 4.701786 2.170135 7.403091 5.667833 2.847044 1.103685 8.238786 8.378263 4.655930 5.314827 4.881383 5.166846 3.970385 6.485701 5.329043 3.285676 2.624433 3.821900 1.794280 0.000000 3.400545 2.762428 5.795001 6.834190 7.411903 5.819210 4.432970 4.047551 5.624430 5.987406 4.434256 2.166598 7.901008 4.967306 2.807893 1.103015 8.976929 8.598157 4.941319 4.850249 5.819708 5.800430 3.885024 5.733717 4.329170 2.666502 3.098531 3.834984 1.792360 1.793889 0.000000 6.224626 7.414396 5.243304 2.798499 3.412627 7.986307 5.161844 6.107516 3.958674 4.382545 6.357464 7.483041 2.170472 7.459784 7.990524 8.598177 1.103241 2.813881 5.048876 6.067392 4.025604 5.145146 6.844340 7.257865 8.362328 8.916820 8.341350 7.340909 8.469785 8.834017 9.532073 0.000000 5.320223 6.921671 4.759619 2.687898 2.688385 7.503215 4.596104 5.719581 3.178032 3.520434 5.802705 6.730458 2.173783 7.092329 7.394054 7.628441 1.102612 3.520941 4.749415 6.005819 2.859853 3.973406 6.010515 7.162921 7.948232 8.403932 7.598173 6.945420 7.429883 7.721204 8.651683 1.794741 0.000000 6.565271 7.791475 4.910543 3.436221 2.666289 7.465280 5.634589 6.420446 4.188103 3.990138 6.236975 7.886461 2.169372 7.266566 8.682464 8.769391 1.103548 2.874984 5.863290 6.534345 4.232652 4.527924 6.594454 7.188444 8.259237 9.615293 9.033925 8.217158 8.423902 9.009733 9.748423 1.794861 1.792140 0.000000 5.518378 5.491892 2.687683 2.683935 2.683318 4.809968 4.164946 4.027609 3.494736 3.106288 3.849316 6.280970 2.160821 4.322822 7.139922 7.308590 3.512047 1.101194 4.429275 3.655134 4.437337 4.130508 4.738622 3.819077 5.326374 7.751724 7.906037 6.664384 6.957810 7.982361 7.999553 3.833644 4.324485 3.833895 0.000000 6.208690 6.502637 4.215243 2.687447 3.447567 6.575501 4.800111 5.088694 4.031589 4.162437 5.299414 7.102532 2.168092 5.962055 7.684351 8.309521 2.878554 1.103957 4.703490 4.641506 4.747523 5.211498 6.139111 5.426290 6.893079 8.378645 8.356254 7.002562 8.126320 8.860830 9.051601 2.671555 3.846900 3.313492 1.799808 0.000000 6.712338 7.099681 3.944297 3.412092 2.790091 6.090762 5.449291 5.618537 4.382278 3.886426 5.324538 7.699644 2.169828 5.881741 8.561873 8.675197 2.809526 1.103345 5.689757 5.374096 5.041025 4.751840 6.040322 5.473737 6.939351 9.283188 9.208001 8.058120 8.271167 9.222526 9.471448 3.104472 3.833074 2.663024 1.795572 1.794848 0.000000 5.500112 4.860588 2.337567 5.339341 4.180715 0.993460 4.957022 4.001865 4.782997 3.547004 2.546823 5.762627 5.144187 1.988910 7.154031 5.941957 6.504463 5.043572 5.870535 4.256503 5.606651 3.629905 2.850513 2.433194 2.871685 7.502424 7.921833 7.303139 5.103219 6.770409 6.407411 7.300793 6.830387 6.644824 4.182869 5.960539 5.282667 0.000000 0.6139017 0.3087263 0.2352363 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= 215 215 215 215 216 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 11026 NPrTT= 55716 LenC2= 10052 LenP2D= 32660. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 1.89D-03 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 214 214 214 214 215 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -919.064095619368 -919.165344087885 -0.101248468516 -919.412194779960 -0.246850692075 -919.425798757408 -0.013603977449 -919.429624097787 -0.003825340379 -919.429690286664 -0.000066188877 -919.429699583183 -0.000009296519 -919.429911046926 -0.000211463743 -919.429911382001 -0.000000335075 -919.429911394381 -0.000000012380 -919.429911485756 -0.000000091375 -919.429911489061 -0.000000003305 -919.429911489178 -0.000000000117 -919.429911489206 -0.000000000028 -919.429911489184 0.000000000022 -919.429911489 15 9.166972904513e+02 -5.286728031782e+03 1.883423920039e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063491. IVT= 166466 IEndB= 166466 NGot= 402653184 MDV= 106986514 LenX= 106986514 LenY= 106937673 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.71615029e-02 1.10253705e+00 2.09160266e-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 36 37 38 8 8 8 8 8 8 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 -0.006400347 0.002998861 -0.027566327 0.007107015 -0.012138843 0.016042606 -0.027138523 -0.020086912 0.012161790 0.009063263 0.003831183 0.023812981 0.015058731 -0.012210496 -0.019049995 0.011764436 -0.029073527 -0.017894954 -0.019939656 0.008433718 0.014621854 -0.020284214 -0.014525843 0.010114968 0.017750985 0.014589291 -0.007425795 0.002912859 0.002221106 -0.026435286 0.022888232 0.001041585 0.012834148 0.054706215 0.020796820 -0.016992714 -0.057290462 0.004675144 0.027808151 -0.003336499 0.008498146 0.005315756 0.000419307 0.005788273 0.007042925 -0.001316012 -0.003914457 -0.008001655 -0.001498011 0.006419269 -0.007286142 0.002485224 -0.006858070 0.007571773 -0.006006013 0.003377824 0.008087243 0.000073442 -0.003667480 0.005030303 0.005911336 0.003987157 -0.009862471 -0.000177642 -0.000538579 -0.008600701 0.008488845 0.003294234 -0.006889180 -0.002596772 0.007337340 0.013360511 0.004437686 0.001679220 -0.001677639 0.004636299 -0.002740111 0.000813039 0.001883603 0.002122769 -0.005298982 -0.004590546 0.001181647 0.004750884 -0.004370993 -0.004871370 -0.002089339 0.001948789 0.005290842 -0.001844141 0.004100696 0.000369818 0.003796193 -0.001493766 0.000046433 0.005503673 0.003696678 0.003270486 -0.004476720 -0.004381008 -0.003306409 -0.001109404 0.005454360 -0.002860310 -0.000831304 -0.002992243 0.004781908 0.003224089 -0.004799067 0.000324903 -0.003402774 -0.016176226 0.000434430 -0.005157366 0.057290462 0.012715494 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -919.458261539324 -919.458275227699 -0.000013688375 -919.458274333598 0.000000894101 -919.458275705228 -0.000001371629 -919.458275712798 -0.000000007570 -919.458275714749 -0.000000001952 -919.458275714953 -0.000000000203 -919.458275714985 -0.000000000033 -919.458275715 8 9.152343466425e+02 -5.219405411475e+03 1.851048626427e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063491. IVT= 166466 IEndB= 166466 NGot= 402653184 MDV= 106986514 LenX= 106986514 LenY= 106937673 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.788565 -18.786428 -18.783112 -18.782639 -18.778071 -18.751255 -10.015968 -10.015722 -10.015042 -9.976622 -9.976122 -9.969122 -9.960534 -9.943234 -9.896811 -9.896761 -9.895619 -9.889779 -1.012503 -0.994810 -0.951201 -0.920523 -0.911143 -0.907722 -0.757945 -0.739255 -0.693461 -0.677264 -0.641400 -0.637675 -0.627377 -0.599743 -0.569647 -0.535797 -0.531720 -0.526987 -0.488571 -0.470927 -0.459774 -0.447211 -0.436530 -0.427240 -0.426019 -0.411599 -0.404834 -0.396917 -0.396645 -0.381836 -0.367373 -0.365554 -0.356852 -0.354455 -0.353739 -0.347256 -0.346032 -0.340204 -0.331763 -0.326835 -0.320327 -0.308341 -0.298466 -0.293873 -0.287604 -0.275326 -0.245362 -0.244157 -0.230414 -0.224106 -0.218445 -0.211442 0.010194 0.021941 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.78857 -18.78643 -18.78311 -18.78264 -18.77807 -18.75126 -10.01597 -10.01572 -10.01504 -9.97662 -9.97612 -9.96912 -9.96053 -9.94323 -9.89681 -9.89676 -9.89562 -9.88978 -1.01250 -0.99481 -0.95120 -0.92052 -0.91114 -0.90772 -0.75794 -0.73926 -0.69346 -0.67726 -0.64140 -0.63767 -0.62738 -0.59974 -0.56965 -0.53580 -0.53172 -0.52699 -0.48857 -0.47093 -0.45977 -0.44721 -0.43653 -0.42724 -0.42602 -0.41160 -0.40483 -0.39692 -0.39664 -0.38184 -0.36737 -0.36555 -0.35685 -0.35446 -0.35374 -0.34726 -0.34603 -0.34020 -0.33176 -0.32684 -0.32033 -0.30834 -0.29847 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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 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13244 0.85925 0.94676 0.94162 0.94232 1.31145 1.14324 0.18701 0.46239 0.36525 1.13245 0.85925 0.94698 0.93814 1.00051 1.16617 1.22486 0.26338 0.37691 0.38270 1.13243 0.85927 0.94508 0.92731 1.00975 1.14190 1.24923 0.24500 0.36925 0.40502 1.13243 0.85926 0.94674 0.93788 0.96408 1.28171 1.15307 0.20777 0.44187 0.37369 1.13244 0.85923 0.95141 0.91757 1.00448 1.25035 1.14856 0.22457 0.43110 0.34315 1.13236 0.85948 0.94771 0.90595 1.07320 1.16024 1.20237 0.28534 0.43580 0.43309 1.17444 0.81388 0.74374 0.59260 0.80864 0.90853 0.83637 0.03049 0.14120 0.08245 1.17444 0.81397 0.74575 0.54970 0.70243 0.89609 0.95384 0.04343 0.03709 0.22541 1.17443 0.81391 0.74664 0.58244 0.80633 0.92038 0.83135 0.06052 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0.50629 0.23547 0.50718 0.27443 0.50757 0.27499 0.48134 0.16400 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 O O O O O O 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 -0.291729 -0.291364 -0.284258 -0.298501 -0.262865 -0.435537 -0.132338 -0.142153 -0.119940 -0.108066 -0.015263 0.368495 0.373714 -0.365801 -0.684801 -0.695497 -0.691473 -0.692097 0.255732 0.254677 0.244332 0.259852 0.233049 0.189426 0.238847 0.231488 0.219633 0.231502 0.231722 0.223015 0.222976 0.220701 0.235042 0.228741 0.258240 0.218390 0.217442 0.354668 0.00000 -5.04486324e-02 1.30351608e+00 1.66460723e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1282 3.3132 0.4231 3.3426 -98.3265 -120.8467 -106.6498 4.1937 -2.9624 -2.5172 10.2811 -12.2391 1.9579 4.1937 -2.9624 -2.5172 -5.1540 63.0316 -1.1968 -16.8265 24.6632 2.3085 -0.5016 -3.0499 9.6698 2.9101 -3717.7227 -2084.1181 -523.7904 1.2156 -50.8970 102.8663 -34.0405 12.6180 0.9794 -940.2229 -778.3457 -372.9873 -8.9067 39.8902 -2.1402 0 -919.4582757 6.614E-9 4.665E-5 7.643781,-9.0994394,1.4556584,3.1179267,-2.2024608,-1.8714944 C01 [X(C12H20O6)] -0.0504486 1.3035161 0.1664607 @ -0.000013681 -0.000025036 -0.000003426 -0.000071580 -0.000022844 0.000034040 0.000079121 0.000023327 -0.000043200 0.000091059 0.000092520 0.000039327 -0.000092285 0.000152986 0.000075121 0.000025609 0.000003118 0.000001787 -0.000089193 0.000066079 -0.000004444 0.000103611 -0.000053960 0.000056026 0.000054501 0.000037810 -0.000012981 0.000086743 -0.000080080 0.000000933 -0.000109932 -0.000017184 -0.000037275 0.000082272 0.000047878 -0.000035042 -0.000119744 -0.000195486 -0.000164259 0.000002833 0.000005496 0.000025248 -0.000018580 0.000019468 0.000051646 0.000010338 -0.000037466 -0.000032571 -0.000005564 0.000054337 -0.000021752 0.000019583 -0.000038663 0.000059635 0.000000604 -0.000014464 0.000006742 0.000021868 0.000006636 0.000001925 0.000008867 -0.000016734 -0.000002129 -0.000040422 -0.000008363 0.000005413 0.000004462 0.000025431 0.000011025 -0.000019368 0.000004150 -0.000005314 0.000005977 -0.000019576 0.000000863 0.000001790 -0.000006613 -0.000006464 -0.000000470 -0.000012963 -0.000016044 0.000001328 -0.000019900 -0.000007395 0.000003748 0.000011817 0.000019016 0.000000504 0.000009266 0.000008266 0.000006080 0.000007271 -0.000003491 0.000003121 -0.000006406 0.000008295 0.000003456 -0.000020810 0.000006382 -0.000002139 -0.000008628 0.000011860 -0.000010041 0.000015916 -0.000014908 -0.000010764 0.000015740 -0.000010762 -0.000006926 0.000008066 -0.000007231 -0.000006785 -0.000002134 0.000005137 240.12479999999988 AuxInfo=1/0/N:15,16,17,18,14,11,8,7,9,10,12,13,6,3,2,1,4,5/E:(1,2)(3,4)/rA:38OOOOOOCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2s7;s4s7;s3s5s9;s3s8;s1s2;s4s5;s6s11;s12;s12;s13;s13;s7;s8;s9;s10;s11;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000019984 EM64L-G09RevD.01 27-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C12H20O6)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 240.12479999999988 0 1 AuxInfo=1/0/N:15,16,17,18,14,11,8,7,9,10,12,13,6,3,2,1,4,5/E:(1,2)(3,4)/rA:38OOOOOOCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2s7;s4s7;s3s5s9;s3s8;s1s2;s4s5;s6s11;s12;s12;s13;s13;s7;s8;s9;s10;s11;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26490.inp" -scrdir="/scratch/" chk=000019984-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 000019984 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 16 16 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000175 0.000047 0.029091 0.008635 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.462547e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1533.6641915227 220 512 220 70 70 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 38 38 38 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 0 240.12479999999988 AuxInfo=1/0/N:15,16,17,18,14,11,8,7,9,10,12,13,6,3,2,1,4,5/E:(1,2)(3,4)/rA:38OOOOOOCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2s7;s4s7;s3s5s9;s3s8;s1s2;s4s5;s6s11;s12;s12;s13;s13;s7;s8;s9;s10;s11;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.373141 0.000000 3.766018 3.762751 0.000000 3.678721 4.617724 3.030597 0.000000 4.578253 5.541793 2.361625 2.377779 0.000000 5.426498 4.442014 2.815320 5.795209 4.928174 0.000000 1.483546 2.380483 2.907629 2.429051 3.723175 5.014835 0.000000 2.356311 1.481429 2.460178 3.323656 4.190497 3.853219 1.548016 0.000000 2.434066 3.758012 2.501208 1.479262 2.349774 5.132114 1.531017 2.623077 0.000000 3.322792 4.229380 1.476039 2.363780 1.433221 4.080886 2.624302 2.988509 1.549920 0.000000 3.091035 2.476899 1.487668 3.778688 3.686629 2.461887 2.557980 1.540046 2.929613 2.441554 0.000000 1.482952 1.506535 4.435080 4.796584 5.764181 5.433231 2.371241 2.420207 3.698656 4.421709 3.316189 0.000000 4.827481 5.727226 3.086263 1.490867 1.507347 5.818469 3.679302 4.317999 2.402638 2.382183 4.293006 5.998437 0.000000 4.468968 3.148578 2.396171 4.999473 4.753797 1.462702 3.935612 2.574158 4.380053 3.726575 1.528882 4.330125 5.349305 0.000000 2.490245 2.456491 5.692676 5.433001 6.847293 6.808137 3.175076 3.439762 4.589078 5.618601 4.651520 1.533575 6.808262 5.580499 0.000000 2.435631 2.485482 5.073196 5.968246 6.480776 5.500776 3.617957 3.496082 4.679532 5.069986 3.848471 1.526637 7.003454 4.678453 2.569348 0.000000 5.709337 6.982484 4.503662 2.484116 2.439488 7.227812 4.740886 5.653645 3.356641 3.517955 5.691426 7.025546 1.528531 6.829393 7.716121 8.007205 0.000000 5.803620 6.156654 3.360470 2.445196 2.490991 5.738108 4.470739 4.685783 3.529978 3.308343 4.611263 6.751263 1.527365 5.289006 7.534141 7.819647 2.580444 0.000000 2.139597 2.823405 3.775929 2.482193 4.359961 5.917988 1.107319 2.199066 2.159472 3.498935 3.493083 2.788377 3.935448 4.723855 3.038854 4.232235 4.861986 4.631473 0.000000 3.306344 2.099438 2.814240 3.395551 4.518353 4.122607 2.217264 1.103469 3.170681 3.559666 2.190687 3.265848 4.367046 2.744292 3.966171 4.443931 5.762731 4.403394 2.435214 0.000000 2.490803 4.386995 3.429478 2.139411 2.789144 5.964508 2.165112 3.498281 1.108417 2.189134 3.797339 3.945540 2.915663 5.303822 4.734355 4.786562 3.396784 4.283031 2.650984 4.158439 0.000000 3.405224 4.534505 2.122356 3.334771 2.067211 4.127151 3.182082 3.544966 2.245825 1.105223 2.764407 4.510180 3.299364 4.022481 5.828704 4.836799 4.181170 4.311547 4.171595 4.317369 2.464228 0.000000 2.830529 2.655381 2.129722 4.321067 3.978199 2.697629 2.840587 2.182835 3.160389 2.609420 1.111034 3.075684 4.822007 2.172836 4.569799 3.206513 6.078410 5.385791 3.898808 3.099439 3.760662 2.473965 0.000000 5.007650 3.550417 2.642952 4.910755 4.886473 2.132254 4.185519 2.796297 4.616159 4.071597 2.166737 4.886711 5.224367 1.111742 5.957051 5.479604 6.749267 4.872548 4.781579 2.512462 5.649919 4.608968 3.090101 0.000000 4.598617 2.877599 3.372580 5.771393 5.722649 2.065441 4.312632 2.856299 5.040792 4.572466 2.169506 4.106529 6.292541 1.101555 5.286332 4.269728 7.758130 6.289741 5.047375 3.072913 5.895755 4.763604 2.511321 1.803727 0.000000 3.435562 2.667148 6.289506 6.297833 7.688658 7.028080 4.019523 3.920519 5.503358 6.421511 5.097594 2.170773 7.660210 5.765840 1.103417 2.869869 8.659612 8.249817 3.881926 4.306138 5.754222 6.639005 5.054184 6.107315 5.282853 0.000000 2.819564 3.427632 6.404224 5.948518 7.320095 7.611778 3.793107 4.331380 5.029656 6.120206 5.437236 2.178972 7.315302 6.473886 1.103702 2.793055 8.060423 8.198663 3.657493 4.953452 4.932168 6.205243 5.197267 6.931384 6.195071 1.796266 0.000000 2.701898 2.727953 5.622411 4.885294 6.609051 7.048303 2.912826 3.352765 4.312806 5.520990 4.767302 2.184070 6.334886 5.736385 1.103193 3.517292 7.198927 6.989942 2.408511 3.645907 4.521074 5.918172 4.904633 5.929163 5.584046 1.786732 1.794527 0.000000 2.670064 2.707998 4.500678 5.877211 5.989712 4.674579 3.703415 3.414636 4.518165 4.569160 3.306576 2.171912 6.717564 4.077849 3.515478 1.102180 7.769719 7.509763 4.540088 4.433724 4.685651 4.192207 2.454909 5.014593 3.738964 3.846021 3.816247 4.341313 0.000000 2.701405 3.446194 5.774524 6.361197 6.870476 6.406941 4.109627 4.334148 5.021396 5.516341 4.701786 2.170136 7.403092 5.667833 2.847045 1.103685 8.238786 8.378264 4.655931 5.314828 4.881383 5.166846 3.970386 6.485701 5.329043 3.285675 2.624434 3.821900 1.794280 0.000000 3.400545 2.762428 5.795001 6.834190 7.411904 5.819209 4.432970 4.047551 5.624430 5.987406 4.434256 2.166598 7.901008 4.967305 2.807893 1.103015 8.976929 8.598157 4.941319 4.850249 5.819708 5.800431 3.885025 5.733717 4.329170 2.666502 3.098531 3.834984 1.792361 1.793889 0.000000 6.224627 7.414396 5.243304 2.798500 3.412627 7.986307 5.161844 6.107517 3.958675 4.382545 6.357464 7.483041 2.170471 7.459784 7.990525 8.598177 1.103241 2.813881 5.048876 6.067393 4.025604 5.145146 6.844341 7.257866 8.362328 8.916820 8.341350 7.340909 8.469785 8.834018 9.532073 0.000000 5.320223 6.921670 4.759619 2.687898 2.688384 7.503215 4.596104 5.719581 3.178032 3.520433 5.802705 6.730458 2.173782 7.092329 7.394054 7.628440 1.102612 3.520941 4.749414 6.005818 2.859852 3.973406 6.010515 7.162922 7.948232 8.403931 7.598173 6.945419 7.429883 7.721204 8.651682 1.794741 0.000000 6.565271 7.791475 4.910543 3.436221 2.666288 7.465280 5.634589 6.420447 4.188103 3.990138 6.236976 7.886461 2.169372 7.266567 8.682464 8.769391 1.103549 2.874983 5.863290 6.534345 4.232652 4.527924 6.594454 7.188444 8.259237 9.615292 9.033925 8.217158 8.423902 9.009734 9.748423 1.794861 1.792140 0.000000 5.518379 5.491892 2.687682 2.683934 2.683317 4.809968 4.164947 4.027609 3.494736 3.106288 3.849316 6.280970 2.160821 4.322823 7.139922 7.308590 3.512046 1.101193 4.429274 3.655134 4.437337 4.130508 4.738622 3.819078 5.326374 7.751724 7.906037 6.664383 6.957809 7.982361 7.999553 3.833643 4.324484 3.833894 0.000000 6.208690 6.502637 4.215242 2.687446 3.447566 6.575501 4.800111 5.088694 4.031589 4.162436 5.299414 7.102531 2.168092 5.962055 7.684350 8.309521 2.878553 1.103958 4.703489 4.641506 4.747522 5.211497 6.139111 5.426290 6.893079 8.378645 8.356253 7.002562 8.126320 8.860830 9.051600 2.671554 3.846900 3.313491 1.799808 0.000000 6.712337 7.099681 3.944297 3.412092 2.790091 6.090762 5.449292 5.618537 4.382278 3.886426 5.324538 7.699644 2.169828 5.881741 8.561873 8.675197 2.809525 1.103344 5.689756 5.374096 5.041024 4.751840 6.040321 5.473737 6.939351 9.283188 9.208001 8.058119 8.271167 9.222526 9.471448 3.104472 3.833074 2.663024 1.795572 1.794848 0.000000 5.500112 4.860588 2.337567 5.339341 4.180715 0.993460 4.957022 4.001865 4.782997 3.547004 2.546823 5.762628 5.144187 1.988911 7.154031 5.941957 6.504463 5.043571 5.870535 4.256504 5.606652 3.629905 2.850512 2.433194 2.871685 7.502424 7.921833 7.303139 5.103218 6.770409 6.407411 7.300794 6.830387 6.644824 4.182870 5.960540 5.282667 0.000000 C12H20O6 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 0 240.12479999999988 AuxInfo=1/0/N:15,16,17,18,14,11,8,7,9,10,12,13,6,3,2,1,4,5/E:(1,2)(3,4)/rA:38OOOOOOCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2s7;s4s7;s3s5s9;s3s8;s1s2;s4s5;s6s11;s12;s12;s13;s13;s7;s8;s9;s10;s11;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6139018 0.3087263 0.2352363 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= 11026 NPrTT= 55716 LenC2= 10052 LenP2D= 32660. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 1.89D-03 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 214 214 215 215 215 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -919.108904993739 -919.191706042550 -0.082801048811 -919.433420648802 -0.241714606252 -919.453670305531 -0.020249656729 -919.457937358802 -0.004267053271 -919.458058904803 -0.000121546001 -919.458072346782 -0.000013441980 -919.458075018038 -0.000002671256 -919.458279423854 -0.000204405816 -919.458280055649 -0.000000631795 -919.458280008223 0.000000047426 -919.458280117879 -0.000000109656 -919.458280119346 -0.000000001467 -919.458280119612 -0.000000000266 -919.458280119620 -0.000000000008 -919.458280119655 -0.000000000035 -919.458280120 16 9.152343375585e+02 -5.219405425668e+03 1.851048616467e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=301063859. IVT= 166834 IEndB= 166834 NGot= 939524096 MDV= 643857058 LenX= 643857058 LenY= 643808217 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= 24310 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 939523492 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=300908175. 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.05D-14 1.00D-09 XBig12= 1.45D+02 2.62D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.05D-14 1.00D-09 XBig12= 2.54D+01 4.66D-01. 114 vectors produced by pass 2 Test12= 1.05D-14 1.00D-09 XBig12= 8.13D-02 2.79D-02. 114 vectors produced by pass 3 Test12= 1.05D-14 1.00D-09 XBig12= 1.84D-05 2.64D-04. 66 vectors produced by pass 4 Test12= 1.05D-14 1.00D-09 XBig12= 1.22D-09 2.55D-06. 3 vectors produced by pass 5 Test12= 1.05D-14 1.00D-09 XBig12= 1.20D-13 2.28D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 525 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 145.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 179.398 0.083 137.073 4.022 1.027 120.231 254.340 0.023 212.384 2.785 1.223 212.126 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3037.300S 2017-04-27T04:52:43.000+02:00 -18.78856 -18.78643 -18.78311 -18.78264 -18.77807 -18.75126 -10.01597 -10.01572 -10.01504 -9.97662 -9.97612 -9.96912 -9.96053 -9.94323 -9.89681 -9.89676 -9.89562 -9.88978 -1.01250 -0.99481 -0.95120 -0.92052 -0.91114 -0.90772 -0.75795 -0.73926 -0.69346 -0.67726 -0.64140 -0.63767 -0.62738 -0.59974 -0.56965 -0.53580 -0.53172 -0.52699 -0.48857 -0.47093 -0.45978 -0.44721 -0.43653 -0.42724 -0.42602 -0.41160 -0.40483 -0.39692 -0.39664 -0.38184 -0.36737 -0.36555 -0.35685 -0.35445 -0.35374 -0.34726 -0.34603 -0.34020 -0.33176 -0.32683 -0.32033 -0.30834 -0.29847 -0.29387 -0.28760 -0.27533 -0.24536 -0.24416 -0.23041 -0.22411 -0.21845 -0.21144 0.01019 0.02194 0.04539 0.05669 0.07069 0.07838 0.08043 0.08513 0.09523 0.09572 0.09710 0.10670 0.10837 0.11461 0.11759 0.12109 0.12208 0.12711 0.13175 0.13992 0.14851 0.15264 0.16004 0.16656 0.17059 0.17641 0.17977 0.18212 0.18617 0.18973 0.19346 0.19494 0.19994 0.20622 0.21033 0.21444 0.22760 0.23295 0.24632 0.25251 0.26116 0.26510 0.26670 0.28066 0.28801 0.29061 0.31143 0.31309 0.31723 0.32237 0.33826 0.34440 0.34597 0.35930 0.36204 0.36880 0.37188 0.37855 0.38777 0.39499 0.40276 0.40812 0.41498 0.43064 0.43324 0.44275 0.46604 0.47223 0.48539 0.50405 0.51882 0.54582 0.57170 0.58489 0.61863 0.63844 0.65310 0.68829 0.72528 0.75167 0.77751 0.80321 0.81270 0.82600 0.83066 0.83237 0.86338 0.87616 0.89582 0.89849 0.91015 0.91455 0.93163 0.96185 0.96654 0.97862 0.98896 1.00154 1.00808 1.03150 1.03798 1.04701 1.05985 1.06351 1.07564 1.08114 1.08941 1.10243 1.10737 1.11437 1.12768 1.13091 1.13953 1.16068 1.17647 1.19351 1.20258 1.21407 1.23690 1.26147 1.27540 1.30109 1.30915 1.33097 1.44228 1.44752 1.68109 1.70170 1.77636 1.81172 1.84907 1.90461 22.37454 22.45884 22.46327 22.52768 22.55632 22.60155 22.60739 22.61758 22.63179 22.63771 22.64574 22.64779 41.49958 41.51851 41.54719 41.55441 41.58275 41.60150 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 O O O O O O 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 -0.291722 -0.291353 -0.284256 -0.298519 -0.262867 -0.435540 -0.132327 -0.142225 -0.119858 -0.108123 -0.015209 0.368463 0.373742 -0.365809 -0.684812 -0.695472 -0.691455 -0.692156 0.255729 0.254705 0.244317 0.259863 0.233040 0.189423 0.238848 0.231491 0.219638 0.231506 0.231716 0.223011 0.222972 0.220697 0.235035 0.228737 0.258252 0.218400 0.217450 0.354669 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 O O O O O O C C C C C C C C C C C C -0.291722 -0.291353 -0.284256 -0.298519 -0.262867 -0.080871 0.123402 0.112480 0.124459 0.151740 0.217832 0.368463 0.373742 0.062461 -0.002178 -0.017773 -0.006986 0.001946 0.00000 4.22061359e-02 -1.30502507e+00 1.56351214e-01 1.79397612e+02 8.30944249e-02 1.37072937e+02 4.02186283e+00 1.02672162e+00 1.20230751e+02 -8.5908 -0.0007 -0.0006 -0.0003 3.6836 6.6063 46.9249 51.5985 54.3254 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 46.7262 51.3468 54.2386 88.8271 94.4403 134.5625 158.1629 166.4881 178.9850 181.5046 195.6588 217.9869 225.0713 233.3146 274.8147 319.6716 322.8715 331.4410 358.1055 381.1973 390.5111 417.5554 455.0840 458.0306 470.6476 478.3449 491.6470 530.4527 628.3550 631.3596 689.6069 705.7068 707.6072 720.7105 753.6179 789.3113 795.4892 834.8622 859.8729 892.5030 920.5994 925.5262 935.3126 943.0268 955.6932 974.5609 980.2226 983.5626 985.5290 995.5251 1002.4191 1031.1942 1048.3048 1087.7327 1107.9368 1131.5117 1141.4304 1164.4557 1189.8344 1204.8241 1214.8684 1227.4749 1241.7940 1245.6592 1250.4182 1258.7592 1270.0258 1272.6032 1289.3594 1317.1871 1331.1339 1342.9264 1356.5840 1364.3087 1378.6506 1381.6935 1382.7036 1390.8260 1395.5658 1449.1000 1449.4891 1453.5942 1454.0478 1462.6609 1466.9347 1470.2293 1472.7076 1474.4143 2953.8122 2978.0036 2990.3893 2997.4203 2999.7712 3002.1169 3003.9584 3004.4405 3032.7074 3058.5644 3095.6596 3099.4424 3099.8935 3102.0187 3107.4217 3108.5172 3108.9158 3113.8378 3122.6736 3529.4141 3.7360 3.7842 4.5434 3.8544 4.0941 4.9635 1.1258 2.4358 2.3225 1.2575 2.4529 1.3573 1.2608 2.0532 3.3662 4.1373 2.8580 3.1697 4.5533 2.9325 3.5451 3.3081 3.0663 3.8454 2.5983 2.4785 1.8315 3.9911 5.3575 4.6901 5.7803 4.7849 6.3898 4.6893 4.9674 4.0016 5.0986 4.2328 2.9566 3.7392 1.5384 1.4519 2.4117 2.4806 4.7898 4.1009 2.6470 1.4519 1.4385 4.3088 3.6696 2.8579 4.2884 2.5805 2.0984 1.8665 1.9927 2.0305 1.3282 2.3238 2.4658 1.4304 1.9702 1.3140 3.2241 1.6194 1.3353 1.3386 1.2650 1.2992 1.8127 1.2963 1.5655 1.3706 1.2894 1.2920 1.3582 1.2270 1.2287 1.0483 1.0507 1.0497 1.0484 1.0821 1.0623 1.0641 1.0486 1.0481 1.0706 1.0823 1.0833 1.0393 1.0355 1.0798 1.0357 1.0368 1.0880 1.0870 1.0941 1.1000 1.1003 1.1001 1.0998 1.0996 1.1004 1.1005 1.1007 1.0653 0.0048 0.0059 0.0079 0.0179 0.0215 0.0530 0.0166 0.0398 0.0438 0.0244 0.0553 0.0380 0.0376 0.0659 0.1498 0.2491 0.1755 0.2052 0.3440 0.2511 0.3185 0.3398 0.3742 0.4753 0.3391 0.3341 0.2608 0.6617 1.2463 1.1015 1.6196 1.4040 1.8850 1.4351 1.6622 1.4689 1.9010 1.7382 1.2880 1.7549 0.7682 0.7327 1.2430 1.2997 2.5775 2.2948 1.4985 0.8276 0.8232 2.5160 2.1725 1.7905 2.7766 1.7989 1.5176 1.4080 1.5297 1.6222 1.1079 1.9875 2.1442 1.2698 1.7901 1.2013 2.9701 1.5118 1.2690 1.2773 1.2390 1.3281 1.8925 1.3774 1.6975 1.5031 1.4439 1.4532 1.5299 1.3984 1.4099 1.2970 1.3006 1.3068 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