Gaussian 09 GINC-KIMIK2098 CBGUSER 000027021 EM64L-G09RevD.01 30-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 220.1812999999999 0 1 AuxInfo=1/0/N:9,10,11,18,16,17,14,15,6,5,12,13,7,4,8,2,3,1/E:(1,2)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,15.3,18.1/rA:38O1CCCCCC3C3CCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s4;s1s3s7;s2;s2;s3;s7;s12;s13;s13;s14;s15;s16s17;s4;s5;s5;s6;s6;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26235.inp" -scrdir="/scratch/" chk=000027021.chk nprocshared=8 mem=21GB #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 000027021 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 12 12 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 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 8 3 4 9 10 5 8 11 6 7 19 6 20 21 22 23 8 12 24 25 26 27 28 29 30 31 32 13 33 14 15 16 34 17 35 18 36 18 37 38 1.2168 1.5609 1.5574 1.5454 1.542 1.5509 1.5293 1.5095 1.5477 1.5154 1.0921 1.5522 1.0952 1.0964 1.0961 1.0951 1.4983 1.3311 1.0939 1.0962 1.096 1.0961 1.0923 1.096 1.095 1.0944 1.0956 1.4765 1.0872 1.384 1.384 1.3949 1.0867 1.3949 1.0867 1.3949 1.0861 1.3949 1.0861 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 9 2 2 2 5 5 8 2 2 2 6 6 7 3 3 3 6 6 20 4 4 4 5 5 22 4 4 8 1 1 3 2 2 2 24 24 25 2 2 2 27 27 28 3 3 3 30 30 31 7 7 13 12 12 14 13 13 16 13 13 17 14 14 18 15 15 18 16 16 17 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 6 6 6 7 7 7 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 16 16 16 17 17 17 18 18 18 4 9 10 9 10 10 5 8 11 8 11 11 6 7 19 7 19 19 6 20 21 20 21 21 5 22 23 22 23 23 8 12 12 3 7 7 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 13 33 33 14 15 15 16 34 34 17 35 35 18 36 36 18 37 37 17 38 38 93.2256 114.7243 114.7487 114.1486 113.6299 106.3431 103.2513 100.1274 117.8782 103.875 115.0958 114.5345 102.8708 102.0709 115.471 105.828 114.5426 114.5491 103.1371 112.246 112.2189 110.7004 110.7638 107.7822 103.5008 112.6384 111.416 111.3483 110.5765 107.4025 103.0964 130.9517 125.9198 127.7538 126.1127 106.1134 114.0764 110.3258 110.7289 107.0874 106.6225 107.7128 110.3139 114.3276 110.7025 106.9486 107.6763 106.567 111.3806 111.4228 110.8255 108.1473 107.0773 107.8033 125.98 119.3213 114.6891 119.2172 119.2164 121.5664 119.2256 121.4227 119.3517 119.2131 121.4324 119.3545 119.9929 120.0131 119.994 120.0036 120.0035 119.9929 119.9984 120.0049 119.9967 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D120 4 4 4 9 9 9 10 10 10 3 3 3 9 9 9 10 10 10 3 3 3 4 4 4 10 10 10 3 3 3 4 4 4 9 9 9 2 2 2 8 8 8 11 11 11 2 2 5 5 11 11 2 2 2 5 5 5 8 8 8 2 2 2 7 7 7 19 19 19 2 2 6 6 19 19 3 3 3 20 20 20 21 21 21 4 4 12 12 4 4 8 8 7 7 33 33 12 12 15 15 12 12 14 14 13 13 34 34 13 13 35 35 14 14 36 36 15 15 37 37 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 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 5 8 11 5 8 11 5 8 11 6 7 19 6 7 19 6 7 19 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 6 20 21 6 20 21 6 20 21 1 7 1 7 1 7 30 31 32 30 31 32 30 31 32 5 22 23 5 22 23 5 22 23 8 12 8 12 8 12 4 22 23 4 22 23 4 22 23 1 3 1 3 13 33 13 33 14 15 14 15 16 34 16 34 17 35 17 35 18 36 18 36 18 37 18 37 17 38 17 38 16 38 16 38 -53.5875 53.4098 178.2774 -172.0808 -65.0835 59.7841 64.3199 171.3172 -63.8152 54.1202 -55.4505 179.6263 173.0906 63.5199 -61.4032 -64.7178 -174.2885 60.7884 48.4614 169.0395 -71.8109 -57.4607 63.1174 -177.733 176.4366 -62.9853 56.1643 -169.7097 -49.1459 71.2106 -64.0865 56.4773 176.8338 62.3295 -177.1067 -56.7502 33.8847 -85.3005 153.1319 -70.2526 170.5622 48.9946 163.7326 44.5474 -77.0202 147.1748 -34.3878 -106.3278 72.1095 20.0417 -161.5209 -60.9141 59.9439 179.9864 176.8032 -62.3388 57.7037 56.481 177.339 -62.6185 -35.6249 -156.007 83.2188 71.098 -49.2841 -170.0583 -161.7314 77.8865 -42.8877 36.1485 -141.8395 -71.1526 110.8594 161.6807 -16.3073 0.9992 122.2547 -118.4226 121.2495 -117.4949 1.8278 -119.2505 2.005 121.3277 177.6295 -0.8412 -4.2469 177.2825 177.5757 -1.2325 -0.0042 -178.8124 -91.0702 88.9056 87.7861 -92.2381 179.9667 0.011 -0.0085 -179.9642 -179.9637 0.0063 0.0115 179.9815 0.0048 -179.9792 179.9614 -0.0226 -0.0108 179.9739 -179.9814 0.0032 -0.0043 -179.9902 179.9797 -0.0063 0.0073 179.9933 -179.9774 0.0086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 10168 LenP2D= 33611. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 8.15D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Using GEDIIS/GDIIS optimizer. local minimum Step number 35 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00114 0.00183 0.00235 0.00524 0.00582 0.01163 0.01223 0.02006 0.02115 0.02153 0.02156 0.02163 0.02180 0.02218 0.02246 0.02251 0.02291 0.02450 0.02678 0.03127 0.03279 0.03312 0.03862 0.04096 0.04547 0.04939 0.05077 0.05156 0.05214 0.05237 0.05454 0.05532 0.05626 0.05687 0.05766 0.06102 0.06671 0.06766 0.07045 0.07764 0.08899 0.09193 0.10850 0.12213 0.12698 0.15243 0.15719 0.15839 0.15966 0.15988 0.15999 0.16000 0.16003 0.16014 0.16018 0.16038 0.16196 0.16271 0.16363 0.16725 0.18101 0.20713 0.20843 0.21959 0.22033 0.22336 0.23229 0.24298 0.24586 0.25141 0.25768 0.26273 0.27559 0.28709 0.29081 0.29633 0.30954 0.32473 0.33766 0.34076 0.34112 0.34127 0.34150 0.34152 0.34182 0.34236 0.34274 0.34284 0.34376 0.34409 0.34621 0.34672 0.34834 0.35076 0.35230 0.35261 0.35269 0.35291 0.35487 0.42270 0.42456 0.46370 0.46465 0.47915 0.49536 0.53202 0.67083 0.71756 RFO step: Lambda=-2.63425595D-08. 1 2 0.00078287 0.00000080 0.00000077 0.00000005 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 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 D120 2.39140 2.99383 2.97727 2.92445 2.91923 2.98514 2.93018 2.88153 2.96162 2.89929 2.08418 2.96305 2.08812 2.08681 2.08477 2.08684 2.83755 2.60234 2.08670 2.09088 2.08971 2.09138 2.08395 2.08998 2.08810 2.08916 2.08742 2.77732 2.08553 2.70303 2.69963 2.66040 2.07461 2.66409 2.06820 2.67480 2.07046 2.67517 2.07095 2.07109 1.62647 1.97922 1.99444 1.97751 1.99342 1.88628 1.77983 1.75926 2.08267 1.79902 2.00550 1.99738 1.79341 1.78607 2.01887 1.85340 1.99625 1.99124 1.81882 1.90949 1.94103 1.95614 1.96796 1.87089 1.78889 1.94330 1.93779 1.96509 1.95090 1.87850 1.81467 2.14217 2.32599 2.17067 2.26464 1.84743 1.97049 1.92504 1.92974 1.87737 1.88214 1.87566 1.92090 1.98439 1.92435 1.87881 1.87310 1.87827 1.94619 1.93833 1.92658 1.89333 1.86586 1.89116 2.34039 1.98209 1.96069 2.03654 2.18455 2.06209 2.11841 2.07808 2.08670 2.09822 2.07737 2.10760 2.09089 2.09492 2.09738 2.11021 2.08249 2.09048 2.08655 2.09739 2.09924 -0.93595 0.91438 3.11661 -2.98005 -1.12972 1.07251 1.13067 2.98100 -1.09996 0.97657 -0.94344 -3.11913 3.02211 1.10210 -1.07359 -1.09090 -3.01092 1.09658 0.90628 3.00709 -1.20398 -0.91969 1.18112 -3.02995 3.13620 -1.04618 1.02594 -2.99076 -0.88160 1.22938 -1.14685 0.96231 3.07329 1.07126 -3.10276 -0.99178 0.57919 -1.51555 2.70423 -1.24004 2.94841 0.88500 2.85829 0.76355 -1.29985 2.58131 -0.58998 -1.86684 1.24506 0.32328 -2.84802 -0.98092 1.13300 -3.05224 -3.10243 -0.98851 1.10943 1.10356 -3.06571 -0.96777 -0.65088 -2.75576 1.43468 1.21811 -0.88677 -2.97952 -2.85303 1.32528 -0.76748 0.62200 -2.54495 -1.25226 1.86398 2.81587 -0.35108 0.03846 2.12822 -2.03791 2.10147 -2.09196 0.02510 -2.06866 0.02109 2.13815 3.09511 -0.01459 -0.01719 -3.12690 -3.12329 0.02606 -0.01549 3.13386 -3.12524 0.01992 0.00866 -3.12937 -3.13877 0.00313 -0.00048 3.14142 3.13761 -0.00259 -0.00037 -3.14057 0.00078 -3.14097 -3.14112 0.00031 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0.00002 -0.00011 -0.00004 -0.00001 -0.00014 0.00016 -0.00004 -0.00001 -0.00013 0.00005 0.00009 -0.00004 -0.00006 -0.00001 0.00009 -0.00001 -0.00002 0.00000 -0.00001 -0.00008 -0.00003 -0.00001 -0.00001 0.00001 -0.00002 -0.00003 0.00002 0.00000 -0.00001 -0.00001 0.00007 -0.00002 0.00001 -0.00007 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00003 0.00011 0.00000 -0.00006 -0.00002 0.00000 0.00006 0.00002 -0.00004 0.00005 0.00005 -0.00011 0.00003 -0.00007 -0.00009 0.00002 0.00005 0.00005 -0.00005 0.00000 0.00016 -0.00019 -0.00002 0.00011 0.00002 0.00000 0.00016 -0.00011 -0.00005 -0.00001 -0.00001 0.00001 -0.00001 -0.00006 0.00006 0.00001 0.00004 -0.00004 0.00004 0.00004 -0.00005 -0.00003 -0.00003 -0.00003 -0.00003 0.00007 0.00002 0.00000 -0.00003 0.00002 -0.00009 -0.00007 0.00009 0.00008 0.00005 0.00001 -0.00006 -0.00010 0.00009 0.00000 -0.00001 0.00002 -0.00002 0.00002 0.00004 -0.00006 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 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-0.00003 -0.00005 -0.00003 2.39139 2.99368 2.97743 2.92442 2.91921 2.98501 2.93024 2.88161 2.96158 2.89922 2.08417 2.96314 2.08811 2.08679 2.08477 2.08683 2.83747 2.60231 2.08668 2.09086 2.08972 2.09135 2.08392 2.09000 2.08810 2.08914 2.08740 2.77739 2.08551 2.70304 2.69956 2.66040 2.07460 2.66409 2.06820 2.67480 2.07045 2.67517 2.07094 2.07109 1.62643 1.97933 1.99444 1.97745 1.99340 1.88628 1.77989 1.75927 2.08262 1.79907 2.00555 1.99728 1.79344 1.78600 2.01878 1.85342 1.99630 1.99129 1.81877 1.90948 1.94119 1.95595 1.96794 1.87100 1.78891 1.94330 1.93794 1.96498 1.95086 1.87849 1.81466 2.14218 2.32598 2.17060 2.26469 1.84744 1.97052 1.92500 1.92978 1.87741 1.88209 1.87563 1.92087 1.98436 1.92432 1.87888 1.87313 1.87827 1.94617 1.93835 1.92650 1.89326 1.86594 1.89123 2.34044 1.98210 1.96062 2.03645 2.18464 2.06209 2.11841 2.07810 2.08668 2.09823 2.07741 2.10754 2.09088 2.09492 2.09739 2.11021 2.08250 2.09048 2.08655 2.09739 2.09924 -0.93605 0.91435 3.11643 -2.98010 -1.12970 1.07237 1.13053 2.98093 -1.10018 0.97646 -0.94356 -3.11921 3.02209 1.10207 -1.07358 -1.09099 -3.01101 1.09653 0.90524 3.00609 -1.20502 -0.92072 1.18013 -3.03098 3.13524 -1.04710 1.02498 -2.99201 -0.88280 1.22815 -1.14815 0.96105 3.07200 1.06987 -3.10410 -0.99316 0.57946 -1.51503 2.70453 -1.23982 2.94888 0.88525 2.85858 0.76409 -1.29953 2.58117 -0.58986 -1.86690 1.24526 0.32324 -2.84779 -0.97793 1.13590 -3.04929 -3.09953 -0.98570 1.11230 1.10644 -3.06292 -0.96492 -0.65063 -2.75538 1.43496 1.21830 -0.88645 -2.97930 -2.85272 1.32571 -0.76713 0.62219 -2.54483 -1.25208 1.86408 2.81593 -0.35109 0.03820 2.12791 -2.03834 2.10108 -2.09240 0.02454 -2.06907 0.02064 2.13757 3.09515 -0.01483 -0.01707 -3.12705 -3.12358 0.02609 -0.01587 3.13379 -3.12477 0.02025 0.00882 -3.12934 -3.13886 0.00305 -0.00045 3.14146 3.13772 -0.00204 -0.00040 -3.14015 0.00074 -3.14107 -3.14117 0.00020 0.00096 -3.14068 3.14068 -0.00096 -0.00018 3.14143 -3.14155 0.00006 -0.00067 3.14091 3.14097 -0.00063 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000028 0.000006 0.004206 0.000783 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.083190e-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 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 8 3 4 9 10 5 8 11 6 7 19 6 20 21 22 23 8 12 24 25 26 27 28 29 30 31 32 13 33 14 15 16 34 17 35 18 36 18 37 38 1.2655 1.5843 1.5755 1.5476 1.5448 1.5797 1.5506 1.5248 1.5672 1.5342 1.1029 1.568 1.105 1.1043 1.1032 1.1043 1.5016 1.3771 1.1042 1.1064 1.1058 1.1067 1.1028 1.106 1.105 1.1055 1.1046 1.4697 1.1036 1.4304 1.4286 1.4078 1.0978 1.4098 1.0944 1.4154 1.0956 1.4156 1.0959 1.096 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 4 4 9 2 2 2 5 5 8 2 2 2 6 6 7 3 3 3 6 6 20 4 4 4 5 5 22 4 4 8 1 1 3 2 2 2 24 24 25 2 2 2 27 27 28 3 3 3 30 30 31 7 7 13 12 12 14 13 13 16 13 13 17 14 14 18 15 15 18 16 16 17 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 6 6 6 7 7 7 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 16 16 16 17 17 17 18 18 18 4 9 10 9 10 10 5 8 11 8 11 11 6 7 19 7 19 19 6 20 21 20 21 21 5 22 23 22 23 23 8 12 12 3 7 7 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 13 33 33 14 15 15 16 34 34 17 35 35 18 36 36 18 37 37 17 38 38 93.1897 113.4007 114.2732 113.3028 114.2143 108.0757 101.9768 100.7979 119.3279 103.0763 114.9065 114.4417 102.755 102.3342 115.6726 106.1918 114.3768 114.0894 104.2104 109.4054 111.2131 112.0784 112.7558 107.1942 102.4961 111.3429 111.0271 112.5915 111.7786 107.6302 103.9728 122.7372 133.2694 124.37 129.7541 105.8498 112.9007 110.2968 110.566 107.5654 107.8386 107.4673 110.0592 113.6973 110.2571 107.6481 107.3209 107.6169 111.5088 111.0583 110.385 108.4798 106.9057 108.3553 134.0943 113.5655 112.339 116.6854 125.1653 118.1491 121.3762 119.0649 119.5589 120.2189 119.0246 120.7564 119.799 120.0302 120.1708 120.9064 119.3181 119.7755 119.5504 120.1719 120.2777 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D119 4 4 4 9 9 9 10 10 10 3 3 3 9 9 9 10 10 10 3 3 3 4 4 4 10 10 10 3 3 3 4 4 4 9 9 9 2 2 2 8 8 8 11 11 11 2 2 5 5 11 11 2 2 2 5 5 5 8 8 8 2 2 2 7 7 7 19 19 19 2 2 6 6 19 19 3 3 3 20 20 20 21 21 21 4 4 12 12 4 4 8 8 7 7 33 33 12 12 15 15 12 12 14 14 13 13 34 34 13 13 35 35 14 14 36 36 15 15 37 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 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 5 8 11 5 8 11 5 8 11 6 7 19 6 7 19 6 7 19 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 6 20 21 6 20 21 6 20 21 1 7 1 7 1 7 30 31 32 30 31 32 30 31 32 5 22 23 5 22 23 5 22 23 8 12 8 12 8 12 4 22 23 4 22 23 4 22 23 1 3 1 3 13 33 13 33 14 15 14 15 16 34 16 34 17 35 17 35 18 36 18 36 18 37 18 37 17 38 17 38 16 38 16 -53.6261 52.3902 178.5686 -170.7445 -64.7282 61.4502 64.7825 170.7988 -63.0228 55.9534 -54.0553 -178.7129 173.1541 63.1454 -61.5122 -62.5042 -172.5128 62.8295 51.926 172.2933 -68.9832 -52.6943 67.673 -173.6036 179.6912 -59.9415 58.782 -171.3581 -50.512 70.4383 -65.7099 55.1362 176.0865 61.3789 -177.7751 -56.8247 33.1851 -86.8346 154.9412 -71.049 168.9312 50.707 163.7681 43.7484 -74.4759 147.8981 -33.8036 -106.9618 71.3364 18.5223 -163.1794 -56.2026 64.9162 -174.8807 -177.756 -56.6372 63.5659 63.2291 -175.6522 -55.4491 -37.2927 -157.8933 82.2009 69.7925 -50.808 -170.7138 -163.4667 75.9327 -43.9731 35.6378 -145.8149 -71.7493 106.798 161.3372 -20.1155 2.2038 121.9379 -116.7634 120.4055 -119.8605 1.4383 -118.5256 1.2085 122.5072 177.3367 -0.8362 -0.9851 -179.158 -178.9513 1.4933 -0.8875 179.5571 -179.063 1.1411 0.4965 -179.2994 -179.8382 0.1793 -0.0275 179.9901 179.7718 -0.1482 -0.0214 -179.9414 0.0448 -179.9644 -179.9729 0.0179 0.0532 -179.9498 179.9718 -0.0312 -0.0129 179.9886 -180.0037 -0.0021 -0.036 179.9625 179.9671 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 220.1812999999999 AuxInfo=1/0/N:9,10,11,18,16,17,14,15,6,5,12,13,7,4,8,2,3,1/E:(1,2)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,15.3,18.1/rA:38O1CCCCCC3C3CCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s4;s1s3s7;s2;s2;s3;s7;s12;s13;s13;s14;s15;s16s17;s4;s5;s5;s6;s6;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.502436 0.000000 2.469363 1.560918 0.000000 3.548397 1.557407 2.266175 0.000000 3.318032 2.439619 1.550944 2.434401 0.000000 3.939658 2.427895 2.430851 1.547683 1.552195 0.000000 2.423654 2.389358 2.419768 1.515396 2.894132 2.443592 0.000000 1.216751 2.369523 1.529281 2.360107 2.425218 2.850886 1.498251 0.000000 3.796219 1.545424 2.615852 2.604450 3.874982 3.861696 2.933228 2.930501 0.000000 4.922298 1.541969 2.613305 2.593903 2.995232 2.966995 3.817024 3.810865 2.471255 0.000000 2.957256 2.630338 1.509529 3.726825 2.582647 3.820037 3.784419 2.556275 3.217465 3.251740 0.000000 2.998726 3.619510 3.713986 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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 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 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 1.13246 0.85917 0.97496 0.84841 1.22078 0.97358 1.20399 0.29456 0.33266 0.30252 1.17439 0.81394 0.72050 0.49638 0.86104 0.85867 0.84681 -0.04477 -0.07232 0.00271 1.17429 0.81380 0.71882 0.52964 0.87159 0.85812 0.88094 -0.03602 -0.02821 -0.03129 1.17429 0.81392 0.71819 0.67702 0.86062 0.85480 0.92274 0.07413 0.04508 0.29868 1.17427 0.81414 0.72094 0.63090 0.92643 0.86096 0.88098 0.29691 0.10703 0.14146 1.17428 0.81415 0.72299 0.61831 0.92396 0.88583 0.85615 0.25337 0.14915 0.09981 1.17438 0.81376 0.75679 0.30495 0.93194 0.78129 0.89252 -0.18414 0.18839 -0.17659 1.17456 0.81349 0.78689 0.34381 0.91765 0.68495 0.89213 0.12203 0.18844 0.16763 1.17421 0.81422 0.72268 0.71405 0.92862 0.87531 0.92242 0.23840 0.15410 0.23080 1.17421 0.81422 0.72392 0.71482 0.87399 0.93076 0.92249 0.15593 0.24942 0.24149 1.17416 0.81426 0.72263 0.72356 0.92317 0.92089 0.90297 0.22650 0.22610 0.19717 1.17434 0.81387 0.74656 0.64034 0.93903 0.75233 0.93815 0.10500 0.24749 0.25106 1.17430 0.81386 0.75965 0.37671 0.88493 0.93042 0.81944 -0.04389 -0.18347 0.06231 1.17434 0.81399 0.75220 0.52878 0.89738 0.92310 0.81978 0.11783 0.14838 0.22547 1.17434 0.81399 0.75265 0.52958 0.89572 0.93442 0.80870 0.10525 0.21243 0.17554 1.17438 0.81410 0.75644 0.50456 0.89115 0.93288 0.79996 0.05341 0.13471 0.16460 1.17438 0.81411 0.75661 0.50396 0.89327 0.92690 0.80366 0.07124 0.06746 0.21389 1.17438 0.81414 0.75499 0.51730 0.90684 0.91178 0.80821 0.16640 -0.01090 0.20516 0.52231 0.20013 0.51880 0.23188 0.51848 0.23663 0.51864 0.24488 0.52060 0.23737 0.51611 0.23821 0.51397 0.26869 0.51433 0.26435 0.51422 0.26342 0.51903 0.24223 0.51463 0.26191 0.51430 0.25593 0.51561 0.26730 0.51178 0.25217 0.52026 0.21923 0.52025 0.23879 0.52021 0.23760 0.52117 0.25045 0.52115 0.25049 0.52087 0.24939 -2.1784 -0.5598 -2.0237 3.0256 -98.8569 -101.3581 -110.2359 0.7138 1.3975 -2.3926 4.6267 2.1255 -6.7522 0.7138 1.3975 -2.3926 49.8999 -6.2807 -14.4579 23.9174 2.1482 23.4976 2.5707 -6.0203 2.1090 -5.0810 -4713.0468 -865.7498 -811.5443 58.6910 117.9253 18.5818 -3.0823 -2.0848 -0.9613 -906.7368 -969.9211 -285.8395 -15.7145 -0.2169 -2.4065 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 0 220.1812999999999 AuxInfo=1/0/N:9,10,11,18,16,17,14,15,6,5,12,13,7,4,8,2,3,1/E:(1,2)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,15.3,18.1/rA:38O1CCCCCC3C3CCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s4;s1s3s7;s2;s2;s3;s7;s12;s13;s13;s14;s15;s16s17;s4;s5;s5;s6;s6;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.581846 0.000000 2.494241 1.584264 0.000000 3.639548 1.575505 2.295622 0.000000 3.357584 2.458437 1.579669 2.445027 0.000000 4.041476 2.455340 2.483946 1.567221 1.567979 0.000000 2.507282 2.422558 2.435329 1.534237 2.899162 2.480134 0.000000 1.265475 2.415502 1.550586 2.391888 2.451127 2.908879 1.501568 0.000000 3.852163 1.547554 2.617685 2.608866 3.888641 3.884641 2.944384 2.947385 0.000000 4.984552 1.544788 2.628387 2.620125 3.000750 2.976828 3.854118 3.851850 2.502958 0.000000 2.941881 2.683566 1.524838 3.778044 2.617119 3.880090 3.816922 2.585742 3.264547 3.293958 0.000000 3.254915 3.674407 3.801633 2.556446 4.139191 3.462830 1.377097 2.643061 3.914188 5.057089 5.131284 0.000000 3.521869 4.963795 4.852727 3.991616 5.260169 4.779567 2.621646 3.429237 5.002441 6.422516 5.995956 1.469692 0.000000 4.949596 6.100047 6.175201 4.978700 6.480517 5.771659 3.816537 4.816427 6.070277 7.481306 7.381903 2.468637 1.430382 0.000000 3.011480 5.461250 4.993024 4.778972 5.536615 5.446078 3.255693 3.445180 5.434124 6.987260 5.850121 2.572800 1.428585 2.452527 0.000000 5.754617 7.376686 7.324272 6.329175 7.667720 7.074664 5.068130 5.871102 7.258295 8.804601 8.416888 3.781179 2.474849 1.407824 2.837918 0.000000 4.203297 6.855975 6.358243 6.169717 6.886942 6.808655 4.655645 4.807887 6.733463 8.387628 7.112007 3.842199 2.460818 2.813269 1.409777 2.446217 0.000000 5.451827 7.707458 7.406855 6.840271 7.848012 7.527991 5.413175 5.871630 7.550701 9.210430 8.303482 4.322616 2.855985 2.442544 2.457982 1.415443 1.415639 0.000000 4.588582 2.281269 3.349631 1.102902 3.446559 2.258184 2.225216 3.380120 2.960647 2.985548 4.781759 2.759221 4.215921 4.933729 5.244405 6.333032 6.573691 7.046207 0.000000 4.268588 2.913385 2.208220 3.220128 1.104984 2.232045 3.930599 3.425814 4.371001 2.894279 2.760295 5.196129 6.356438 7.564668 6.622786 8.767524 7.968327 8.949785 4.107603 0.000000 3.165930 3.417462 2.230967 3.211700 1.104294 2.239985 3.230439 2.607846 4.725895 4.096072 3.013673 4.306871 5.197692 6.435900 5.285708 7.505003 6.543960 7.555850 4.224233 1.778168 0.000000 4.237522 3.421898 3.270324 2.220760 2.237114 1.103212 2.656461 3.268528 4.732604 4.069605 4.668268 3.278417 4.444139 5.312632 5.158134 6.563838 6.435535 7.054744 2.727403 2.986428 2.419028 0.000000 5.088782 2.887205 3.225897 2.217580 2.227763 1.104309 3.456764 3.926858 4.343005 2.830418 4.476770 4.370916 5.745427 6.629258 6.505591 7.969979 7.864710 8.520125 2.535979 2.393176 2.999057 1.781726 0.000000 3.267623 2.223557 2.849245 2.847276 4.205557 4.214297 2.584964 2.583601 1.104232 3.494790 3.517194 3.338181 4.196848 5.283442 4.517660 6.375977 5.754940 6.581832 3.239734 4.887817 4.849069 4.876088 4.880085 0.000000 4.823226 2.192502 3.569007 2.925038 4.635213 4.311348 3.487119 3.859951 1.106444 2.741932 4.310070 4.225091 5.362802 6.231591 6.002052 7.457596 7.264546 7.917474 2.855643 5.071707 5.544097 5.136347 4.590593 1.783534 0.000000 4.235574 2.195473 2.947292 3.562752 4.341802 4.641464 3.877642 3.524190 1.105825 2.736104 3.052105 4.912874 5.904638 7.029546 6.153601 8.150859 7.407943 8.321729 3.993936 4.636369 5.168312 5.565812 5.037406 1.786142 1.783698 0.000000 5.768687 2.187224 3.573383 2.919637 3.904567 3.491694 4.275534 4.585450 2.749854 1.106709 4.336562 5.293610 6.702026 7.606547 7.435745 8.964966 8.818805 9.511158 2.863457 3.855291 5.003304 4.508790 3.166493 3.776676 2.523309 3.093503 0.000000 5.318439 2.229759 2.866426 2.892144 2.643778 2.640250 4.208222 4.188033 3.499260 1.102779 3.549193 5.422527 6.811148 7.866517 7.383325 9.203140 8.792543 9.619668 3.311665 2.246028 3.715810 3.706724 2.216750 4.399537 3.781265 3.759357 1.783518 0.000000 5.290996 2.189205 2.968166 3.569450 3.589930 3.926032 4.604383 4.312907 2.714449 1.105972 3.099026 5.858585 7.141738 8.270314 7.556858 9.545442 8.933999 9.845962 4.004411 3.310804 4.621863 5.026613 3.825646 3.747621 3.049097 2.478917 1.782358 1.782567 0.000000 3.075695 2.950777 2.186692 4.201338 3.576088 4.649559 4.100258 2.890519 2.966913 3.648244 1.104976 5.322290 6.082665 7.454036 5.860752 8.429371 7.060362 8.261360 5.109649 3.795761 4.002249 5.452627 5.266318 3.104965 4.027846 2.495000 4.564445 4.173171 3.280865 0.000000 4.018743 3.007231 2.181463 4.233115 2.861064 4.140162 4.605210 3.540312 3.720226 3.064860 1.105535 5.967295 6.952274 8.308517 6.900206 9.403073 8.186038 9.353270 5.163701 2.560525 3.394151 5.034844 4.484925 4.233207 4.642120 3.363054 4.138919 3.155355 2.643728 1.793766 0.000000 2.757995 3.611252 2.172259 4.445556 2.904134 4.337715 4.224203 2.813440 4.222989 4.303465 1.104613 5.449923 6.124596 7.545745 5.764472 8.467962 6.928771 8.202662 5.515587 3.087804 2.885076 4.938731 5.031575 4.284448 5.299411 4.057026 5.366030 4.408165 4.159044 1.775111 1.792066 0.000000 4.307324 3.992070 4.446969 2.662832 4.616462 3.589718 2.080762 3.541063 4.253862 5.181538 5.872624 1.103614 2.147310 2.544588 3.484911 3.952226 4.606283 4.802272 2.421464 5.598749 4.908085 3.348246 4.293630 3.841224 4.297932 5.333620 5.206729 5.517349 6.091238 6.092902 6.596760 6.301276 0.000000 5.609304 6.139405 6.445228 4.889496 6.646761 5.702837 4.011403 5.246986 6.151312 7.393447 7.766847 2.647454 2.185625 1.097834 3.447050 2.170740 3.911103 3.435692 4.612828 7.686440 6.721221 5.232163 6.423503 5.494209 6.139752 7.182491 7.375297 7.756778 8.261327 7.880213 8.609660 8.045337 2.240291 0.000000 2.021766 4.959549 4.257070 4.522374 4.905044 5.103416 3.008663 2.726134 4.986240 6.480280 4.936937 2.816674 2.180791 3.443903 1.094446 3.932354 2.182511 3.451989 5.185593 5.948234 4.610499 4.950108 6.195523 4.107916 5.720457 5.577849 7.060482 6.863485 6.944933 4.946747 6.011590 4.761373 3.882087 4.350527 0.000000 6.833859 8.257518 8.307634 7.140379 8.598883 7.886750 5.983238 6.891222 8.117942 9.636855 9.448322 4.642566 3.464487 2.173998 3.933552 1.095638 3.441669 2.182364 7.017598 9.689753 8.460096 7.329815 8.716339 7.263247 8.212983 9.041344 9.711632 10.030816 10.416985 9.461290 10.414155 9.531866 4.609561 2.497733 5.027982 0.000000 4.391677 7.422866 6.752716 6.893267 7.336379 7.464353 5.359549 5.231006 7.275232 8.957291 7.303057 4.735070 3.449698 3.909168 2.168290 3.439210 1.095899 2.178506 7.405735 8.379233 6.902555 7.129630 8.550154 6.279293 7.904860 7.828631 9.476646 9.359203 9.409699 7.204321 8.396484 6.986143 5.589524 5.007001 2.506126 4.347911 0.000000 6.377455 8.778603 8.437128 7.934618 8.883702 8.600971 6.498756 6.892332 8.579392 10.289568 9.268481 5.418361 3.951954 3.436909 3.449249 2.182655 2.183966 1.095975 8.137439 9.981940 8.540481 8.100515 9.597461 7.583035 8.946003 9.314311 10.595573 10.703490 10.903317 9.194304 10.334402 9.110304 5.872288 4.341775 4.356144 2.516920 2.512452 0.000000 0.9785272 0.2331611 0.2166349 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= 215 215 216 216 216 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 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 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 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 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= 10031 LenP2D= 33001. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 8.48D-04 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= 215 215 215 215 215 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -733.616413528622 -733.755099376428 -0.138685847805 -733.913475332586 -0.158375956159 -731.620458052255 2.293017280331 -733.703319697395 -2.082861645139 -733.983351094713 -0.280031397318 -733.996766805277 -0.013415710564 -733.997725685196 -0.000958879920 -733.998057137840 -0.000331452643 -733.998060769673 -0.000003631833 -733.998493262856 -0.000432493182 -733.998493291393 -0.000000028538 -733.998493671513 -0.000000380119 -733.998493845883 -0.000000174370 -733.998493852872 -0.000000006989 -733.998493854182 -0.000000001310 -733.998493854309 -0.000000000127 -733.998493854332 -0.000000000024 -733.998493854 18 7.312253413136e+02 -4.365228352528e+03 1.570689501339e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063931. IVT= 166906 IEndB= 166906 NGot= 2818572288 MDV= 2522905178 LenX= 2522905178 LenY= 2522856337 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. -8.57047441e-01 -2.20229439e-01 -7.96192803e-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 6 6 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 0.038114160 0.012009819 0.047140536 -0.009306707 0.005405998 -0.006410440 -0.006881363 0.009330052 0.010881420 0.005125839 -0.003589087 -0.012019225 0.002310516 -0.005731431 -0.003298818 -0.003853590 -0.008601616 -0.002825842 -0.025144346 0.005035796 0.008974485 -0.023124551 -0.010236333 -0.031463309 0.002110851 -0.002843818 0.002328601 0.001418822 -0.002524438 0.001951958 0.000525657 0.001216596 0.003917412 0.013728458 -0.003640826 -0.015884426 -0.027052246 -0.005351841 -0.008619911 0.007944077 0.018031278 -0.002771796 0.010481431 -0.015662282 0.007362190 0.005169613 0.010735270 -0.000671735 0.005940651 -0.009230266 0.004789350 0.011725892 0.002435446 0.005828497 -0.000670167 -0.000241159 -0.007086539 -0.005022890 0.002311268 0.004205739 0.001716974 -0.000821306 0.006033435 0.003643038 -0.002718721 -0.003216614 -0.004325881 -0.001604002 -0.004428025 0.007647314 -0.000969260 0.001347574 -0.001853179 0.000955813 -0.006120394 -0.004250218 0.003521224 0.003202873 -0.000640476 0.002288957 -0.006330444 -0.001350656 -0.007278090 0.001919180 -0.002042755 0.005314906 0.002959740 0.002231457 0.006116483 0.000459243 -0.007278234 -0.000341072 0.000100111 0.002503742 -0.002043287 0.005113676 -0.002146853 -0.002531126 -0.010372052 -0.004887090 0.002925288 -0.002850712 -0.004571608 -0.004204076 -0.000569930 0.002732501 0.006257206 0.000070635 0.003302738 -0.004940173 0.003307564 0.006029079 0.001212811 0.003045994 0.047140536 0.009597614 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -734.023522247072 -734.023537357607 -0.000015110535 -734.023536950005 0.000000407601 -734.023537429821 -0.000000479816 -734.023537444094 -0.000000014274 -734.023537445911 -0.000000001817 -734.023537445960 -0.000000000049 -734.023537445990 -0.000000000030 -734.023537446 8 7.301141116672e+02 -4.297664590881e+03 1.537485210785e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063931. IVT= 166906 IEndB= 166906 NGot= 2818572288 MDV= 2522905178 LenX= 2522905178 LenY= 2522856337 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.750264 -9.977333 -9.921983 -9.919930 -9.917695 -9.914929 -9.912601 -9.909736 -9.909508 -9.909257 -9.908086 -9.904070 -9.899230 -9.897933 -9.895859 -9.885825 -9.881811 -9.878802 -0.941646 -0.808444 -0.778920 -0.722972 -0.690355 -0.683661 -0.673461 -0.666638 -0.624364 -0.605744 -0.599253 -0.559352 -0.543282 -0.534853 -0.506012 -0.477354 -0.466698 -0.435696 -0.426379 -0.426205 -0.415784 -0.402365 -0.399496 -0.382385 -0.380329 -0.368809 -0.359884 -0.357911 -0.347008 -0.343037 -0.337245 -0.334034 -0.333603 -0.324856 -0.317678 -0.311971 -0.302124 -0.300764 -0.292483 -0.291295 -0.288714 -0.273982 -0.263534 -0.255427 -0.226161 -0.202537 -0.191114 -0.101061 -0.036578 -0.029732 0.037030 0.067956 0.083688 0.088215 0.095513 0.103533 0.107439 0.111258 0.112927 0.123623 0.125201 0.131482 0.134207 0.134389 0.138691 0.141745 0.153543 0.156260 0.165270 0.167703 0.171072 0.180034 0.182688 0.186390 0.194285 0.204259 0.207084 0.212226 0.222001 0.229676 0.231955 0.236729 0.239891 0.250267 0.252960 0.260310 0.261911 0.271553 0.276731 0.281810 0.284520 0.297417 0.303754 0.307587 0.318755 0.325949 0.331529 0.333873 0.347194 0.351752 0.357028 0.363056 0.372088 0.373798 0.378896 0.386190 0.389746 0.395265 0.398867 0.406806 0.410915 0.414043 0.425274 0.430226 0.440901 0.442163 0.445266 0.461585 0.472867 0.480319 0.489980 0.491123 0.506726 0.531616 0.535764 0.547744 0.567470 0.570900 0.580619 0.597040 0.598775 0.611474 0.615672 0.623656 0.637988 0.665256 0.674308 0.688211 0.695785 0.728730 0.734223 0.778794 0.798509 0.851152 0.877648 0.896466 0.902462 0.912089 0.917201 0.928878 0.950962 0.966110 0.978016 0.985561 0.999560 1.020589 1.040501 1.056870 1.066525 1.081316 1.097144 1.102812 1.115413 1.126735 1.137047 1.150231 1.156477 1.181941 1.195082 1.200724 1.219858 1.229436 1.232166 1.248575 1.274943 1.293347 1.308406 1.351915 1.382172 1.429769 1.456252 1.504108 1.522439 1.805923 22.334432 22.458990 22.534233 22.558219 22.587328 22.601079 22.617686 22.637454 22.648508 22.661250 22.673735 22.684544 22.693526 22.711844 22.726204 22.780100 22.807751 41.582985 29.116491 15.954283 15.953527 15.954657 15.959606 15.953084 15.956826 15.955930 15.954419 15.956739 15.955682 15.955391 15.957578 15.957641 15.953525 15.955978 15.956022 15.955894 2.630964 1.344736 1.483571 1.524624 1.381089 1.493154 1.604216 1.511175 1.434707 1.439624 1.447882 1.470147 1.454886 1.498137 1.399265 1.309408 1.099594 1.399347 1.227007 1.082900 1.060319 1.307075 1.227765 1.320748 1.412306 1.179864 1.324413 1.232595 1.196930 1.150757 1.189989 1.092713 1.105299 1.325131 1.396379 1.400785 1.272875 1.296708 1.369568 1.429089 1.391003 1.400165 1.271864 1.339696 1.134559 1.372540 2.256214 1.686892 1.367548 1.634050 1.751094 1.026212 1.162799 1.197384 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-0.20559 1.96209 -0.03857 0.10450 -0.71541 -0.18341 -0.69318 0.60453 0.41232 1.25529 0.48094 -0.71085 -1.82739 1.47728 -1.12617 0.59531 0.21385 -0.06111 0.07849 0.07518 -0.01257 -0.07053 0.03887 -0.00454 -0.01098 0.02768 -0.02388 -0.04111 -0.01308 0.04297 0.01113 -0.00696 0.04860 -0.05259 0.01723 1 O 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 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 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 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 1.13252 0.85915 0.97263 0.87633 1.25594 0.97357 1.14244 0.36597 0.36195 0.28767 1.17443 0.81395 0.72008 0.50965 0.85648 0.85691 0.83511 -0.04355 -0.07952 0.03430 1.17437 0.81380 0.71760 0.55421 0.85636 0.83919 0.87839 -0.01575 -0.02188 -0.02257 1.17435 0.81393 0.71708 0.69304 0.85430 0.85248 0.90400 0.09147 0.09476 0.24013 1.17432 0.81415 0.72042 0.64564 0.91987 0.86313 0.85988 0.27153 0.13048 0.12731 1.17432 0.81417 0.72276 0.62953 0.91552 0.86535 0.86427 0.23336 0.12995 0.12703 1.17440 0.81374 0.74881 0.38253 0.91893 0.77802 0.88168 -0.14754 0.20827 -0.19320 1.17465 0.81357 0.78479 0.37580 0.91142 0.66123 0.87962 0.10256 0.20324 0.11030 1.17423 0.81424 0.72161 0.71829 0.92460 0.86764 0.91913 0.23339 0.14775 0.23152 1.17423 0.81424 0.72224 0.72476 0.87372 0.92514 0.91377 0.16034 0.24707 0.23162 1.17419 0.81428 0.72132 0.73331 0.91074 0.92659 0.88988 0.21643 0.24768 0.18374 1.17442 0.81377 0.75021 0.66417 0.92733 0.72930 0.93647 0.03847 0.24589 0.23190 1.17438 0.81388 0.75682 0.42919 0.90215 0.77212 0.92331 -0.11624 0.21039 -0.30916 1.17441 0.81399 0.75391 0.55247 0.92408 0.74923 0.92932 0.06045 0.25611 0.18503 1.17440 0.81389 0.75541 0.59550 0.95029 0.71894 0.93517 0.09025 0.22353 0.13527 1.17440 0.81412 0.75227 0.54434 0.92751 0.75696 0.92470 0.08098 0.24604 0.03189 1.17441 0.81409 0.75435 0.53632 0.91839 0.74891 0.93777 -0.01332 0.24892 0.13519 1.17444 0.81413 0.75709 0.53971 0.93903 0.74127 0.91407 0.13290 0.24159 -0.01838 0.51794 0.22551 0.51469 0.24852 0.51474 0.24298 0.51519 0.25121 0.51644 0.25017 0.51111 0.24823 0.51019 0.27770 0.51050 0.27468 0.51004 0.27256 0.51463 0.25210 0.51052 0.26930 0.51008 0.26488 0.51099 0.27841 0.50721 0.25397 0.51650 0.26278 0.51663 0.25951 0.50309 0.17958 0.51630 0.25635 0.51579 0.25503 0.51585 0.25482 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 C C 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 -0.228168 0.322155 0.226279 -0.435542 -0.526736 -0.476261 0.434361 -0.017190 -0.752401 -0.787132 -0.818170 -0.511927 0.443162 -0.398993 -0.392655 -0.253204 -0.255026 -0.235830 0.256557 0.236795 0.242286 0.233607 0.233395 0.240659 0.212106 0.214828 0.217394 0.233267 0.220176 0.225037 0.210596 0.238821 0.220714 0.223859 0.317331 0.227346 0.229171 0.229332 0.00000 -4.45853712e-01 -3.04968914e-02 -1.06691134e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.1332 -0.0775 -2.7118 2.9401 -93.4947 -110.3954 -106.7594 0.8696 -0.7128 -0.1111 10.0551 -6.8455 -3.2096 0.8696 -0.7128 -0.1111 85.1547 -14.2045 -32.2178 -6.9244 -0.9102 0.4733 26.9849 -1.5658 0.4953 -0.5584 -5128.4677 -653.5535 -1062.5816 22.3630 128.1310 -24.6003 4.1171 139.5439 -3.6311 -1101.6323 -1033.1223 -287.5060 1.1036 49.0016 -5.7013 0 -734.0235374 7.677E-9 1.693E-5 7.4757415,-5.0894933,-2.3862482,0.6465612,-0.5299694,-0.0825812 C01 [X(C17H20O1)] -0.4458537 -0.0304969 -1.0669113 @ -0.000002874 0.000018344 0.000019107 -0.000018718 0.000037140 0.000023951 0.000005804 -0.000049888 -0.000051039 0.000038502 -0.000028676 -0.000014654 -0.000000020 0.000021173 0.000046080 -0.000017165 0.000011402 -0.000018633 -0.000015761 0.000044433 0.000041840 0.000009047 -0.000037259 -0.000049958 0.000008190 -0.000004235 -0.000017691 -0.000002467 -0.000011433 -0.000012579 -0.000007756 0.000019140 0.000028575 -0.000010301 -0.000026195 -0.000021864 0.000001097 -0.000005943 0.000052915 0.000011974 -0.000002719 -0.000006029 -0.000003458 0.000029045 -0.000033824 -0.000004588 -0.000002936 0.000001322 -0.000002341 -0.000005738 0.000005614 -0.000003615 -0.000005855 0.000003804 -0.000005647 0.000003810 0.000006118 -0.000000522 0.000013242 -0.000012066 -0.000001877 0.000000711 -0.000005565 0.000003258 -0.000003942 0.000011741 0.000000135 -0.000010475 0.000007757 -0.000004684 0.000002682 -0.000000363 0.000001567 -0.000003954 -0.000005312 -0.000000328 0.000009400 -0.000004628 0.000006389 0.000003763 0.000003463 0.000006981 0.000005026 -0.000000974 -0.000000073 0.000004261 0.000003183 -0.000006011 0.000008313 -0.000011163 0.000001765 0.000003265 -0.000002644 0.000003510 0.000008674 -0.000005742 0.000003187 -0.000009863 0.000007995 0.000002909 -0.000005943 0.000000747 0.000009174 -0.000018661 0.000004918 -0.000001379 -0.000011941 0.000001263 -0.000002356 0.000003665 0.000001288 -0.000001546 -0.000001835 0.000003047 220.1812999999999 AuxInfo=1/0/N:9,10,11,18,16,17,14,15,6,5,12,13,7,4,8,2,3,1/E:(1,2)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,15.3,18.1/rA:38O1CCCCCC3C3CCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s4;s1s3s7;s2;s2;s3;s7;s12;s13;s13;s14;s15;s16s17;s4;s5;s5;s6;s6;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2104 CBGUSER 000027021 EM64L-G09RevD.01 30-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C17H20O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 220.1812999999999 0 1 AuxInfo=1/0/N:9,10,11,18,16,17,14,15,6,5,12,13,7,4,8,2,3,1/E:(1,2)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,15.3,18.1/rA:38O1CCCCCC3C3CCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s4;s1s3s7;s2;s2;s3;s7;s12;s13;s13;s14;s15;s16s17;s4;s5;s5;s6;s6;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1276.inp" -scrdir="/scratch/" chk=000027021-Freq.chk nprocshared=8 mem=21GB #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 000027021 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 12 12 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 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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| 0.000191 0.000055 0.066930 0.017144 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.447471e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1296.0417502429 220 512 220 65 65 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 0 220.1812999999999 AuxInfo=1/0/N:9,10,11,18,16,17,14,15,6,5,12,13,7,4,8,2,3,1/E:(1,2)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,15.3,18.1/rA:38O1CCCCCC3C3CCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s4;s1s3s7;s2;s2;s3;s7;s12;s13;s13;s14;s15;s16s17;s4;s5;s5;s6;s6;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.581846 0.000000 2.494241 1.584264 0.000000 3.639548 1.575506 2.295622 0.000000 3.357584 2.458437 1.579669 2.445027 0.000000 4.041476 2.455340 2.483945 1.567221 1.567980 0.000000 2.507282 2.422558 2.435328 1.534237 2.899162 2.480134 0.000000 1.265475 2.415503 1.550586 2.391888 2.451127 2.908879 1.501568 0.000000 3.852163 1.547554 2.617684 2.608867 3.888640 3.884641 2.944384 2.947385 0.000000 4.984553 1.544788 2.628388 2.620125 3.000750 2.976828 3.854118 3.851851 2.502957 0.000000 2.941881 2.683565 1.524838 3.778044 2.617119 3.880090 3.816921 2.585742 3.264546 3.293958 0.000000 3.254916 3.674407 3.801632 2.556445 4.139191 3.462830 1.377097 2.643062 3.914188 5.057089 5.131284 0.000000 3.521869 4.963795 4.852726 3.991616 5.260169 4.779567 2.621646 3.429237 5.002441 6.422516 5.995955 1.469693 0.000000 4.949596 6.100047 6.175201 4.978700 6.480517 5.771659 3.816537 4.816427 6.070277 7.481306 7.381903 2.468637 1.430382 0.000000 3.011480 5.461251 4.993024 4.778972 5.536614 5.446078 3.255693 3.445180 5.434124 6.987261 5.850121 2.572801 1.428585 2.452527 0.000000 5.754617 7.376685 7.324271 6.329174 7.667720 7.074663 5.068130 5.871102 7.258294 8.804601 8.416887 3.781178 2.474848 1.407824 2.837918 0.000000 4.203297 6.855975 6.358243 6.169717 6.886943 6.808655 4.655646 4.807887 6.733463 8.387629 7.112007 3.842200 2.460818 2.813269 1.409777 2.446217 0.000000 5.451826 7.707458 7.406854 6.840271 7.848012 7.527990 5.413175 5.871629 7.550701 9.210430 8.303482 4.322616 2.855985 2.442544 2.457981 1.415444 1.415639 0.000000 4.588583 2.281269 3.349631 1.102902 3.446559 2.258184 2.225216 3.380120 2.960647 2.985547 4.781758 2.759221 4.215921 4.933729 5.244405 6.333032 6.573691 7.046207 0.000000 4.268588 2.913385 2.208220 3.220127 1.104984 2.232045 3.930598 3.425814 4.371001 2.894279 2.760295 5.196129 6.356438 7.564668 6.622786 8.767524 7.968327 8.949785 4.107603 0.000000 3.165931 3.417462 2.230966 3.211700 1.104294 2.239985 3.230439 2.607846 4.725894 4.096072 3.013674 4.306871 5.197692 6.435901 5.285708 7.505003 6.543961 7.555850 4.224232 1.778168 0.000000 4.237522 3.421898 3.270323 2.220760 2.237114 1.103212 2.656461 3.268528 4.732603 4.069605 4.668268 3.278417 4.444139 5.312632 5.158134 6.563838 6.435536 7.054744 2.727403 2.986427 2.419027 0.000000 5.088782 2.887204 3.225897 2.217579 2.227763 1.104309 3.456764 3.926858 4.343004 2.830417 4.476769 4.370916 5.745427 6.629258 6.505591 7.969979 7.864711 8.520125 2.535979 2.393175 2.999057 1.781727 0.000000 3.267624 2.223557 2.849245 2.847276 4.205557 4.214297 2.584964 2.583601 1.104233 3.494790 3.517194 3.338181 4.196847 5.283441 4.517660 6.375977 5.754940 6.581832 3.239734 4.887817 4.849069 4.876088 4.880085 0.000000 4.823226 2.192502 3.569007 2.925039 4.635212 4.311348 3.487118 3.859952 1.106444 2.741932 4.310069 4.225090 5.362802 6.231590 6.002051 7.457596 7.264546 7.917473 2.855643 5.071707 5.544096 5.136347 4.590592 1.783534 0.000000 4.235575 2.195473 2.947293 3.562752 4.341802 4.641464 3.877641 3.524190 1.105824 2.736104 3.052105 4.912874 5.904638 7.029546 6.153601 8.150859 7.407943 8.321728 3.993936 4.636369 5.168312 5.565812 5.037405 1.786142 1.783698 0.000000 5.768688 2.187224 3.573383 2.919638 3.904567 3.491694 4.275534 4.585450 2.749854 1.106708 4.336562 5.293610 6.702027 7.606548 7.435745 8.964966 8.818806 9.511158 2.863457 3.855290 5.003303 4.508790 3.166492 3.776677 2.523310 3.093503 0.000000 5.318439 2.229759 2.866426 2.892144 2.643777 2.640250 4.208221 4.188033 3.499259 1.102779 3.549193 5.422526 6.811148 7.866517 7.383325 9.203139 8.792543 9.619668 3.311665 2.246027 3.715809 3.706723 2.216749 4.399538 3.781266 3.759357 1.783518 0.000000 5.290997 2.189205 2.968167 3.569450 3.589930 3.926032 4.604382 4.312907 2.714448 1.105972 3.099026 5.858584 7.141737 8.270314 7.556858 9.545442 8.933999 9.845962 4.004411 3.310804 4.621863 5.026612 3.825645 3.747621 3.049097 2.478918 1.782358 1.782567 0.000000 3.075696 2.950776 2.186692 4.201339 3.576087 4.649558 4.100257 2.890519 2.966912 3.648244 1.104976 5.322290 6.082665 7.454036 5.860752 8.429371 7.060363 8.261360 5.109648 3.795761 4.002249 5.452627 5.266317 3.104966 4.027846 2.495000 4.564444 4.173170 3.280865 0.000000 4.018743 3.007231 2.181463 4.233115 2.861063 4.140161 4.605209 3.540311 3.720225 3.064860 1.105534 5.967295 6.952273 8.308517 6.900206 9.403072 8.186038 9.353269 5.163700 2.560525 3.394150 5.034843 4.484924 4.233208 4.642120 3.363054 4.138918 3.155354 2.643728 1.793765 0.000000 2.757996 3.611253 2.172259 4.445556 2.904134 4.337715 4.224203 2.813440 4.222988 4.303465 1.104613 5.449924 6.124596 7.545746 5.764472 8.467962 6.928772 8.202662 5.515587 3.087805 2.885077 4.938731 5.031575 4.284449 5.299411 4.057026 5.366029 4.408164 4.159044 1.775111 1.792066 0.000000 4.307324 3.992070 4.446969 2.662832 4.616462 3.589718 2.080762 3.541063 4.253863 5.181538 5.872623 1.103614 2.147310 2.544587 3.484911 3.952225 4.606283 4.802272 2.421464 5.598749 4.908085 3.348246 4.293630 3.841225 4.297932 5.333620 5.206730 5.517349 6.091238 6.092902 6.596760 6.301276 0.000000 5.609305 6.139404 6.445227 4.889495 6.646761 5.702836 4.011403 5.246987 6.151312 7.393447 7.766847 2.647454 2.185626 1.097834 3.447050 2.170740 3.911103 3.435693 4.612827 7.686440 6.721221 5.232163 6.423503 5.494208 6.139751 7.182490 7.375297 7.756778 8.261327 7.880213 8.609659 8.045337 2.240290 0.000000 2.021765 4.959549 4.257069 4.522374 4.905043 5.103416 3.008663 2.726134 4.986240 6.480280 4.936936 2.816674 2.180791 3.443903 1.094446 3.932353 2.182511 3.451988 5.185593 5.948234 4.610500 4.950108 6.195523 4.107917 5.720456 5.577849 7.060482 6.863485 6.944933 4.946747 6.011590 4.761373 3.882087 4.350527 0.000000 6.833858 8.257519 8.307633 7.140379 8.598883 7.886750 5.983238 6.891223 8.117943 9.636855 9.448322 4.642566 3.464487 2.173998 3.933552 1.095638 3.441669 2.182364 7.017599 9.689753 8.460096 7.329815 8.716340 7.263246 8.212983 9.041344 9.711632 10.030815 10.416985 9.461290 10.414154 9.531866 4.609561 2.497734 5.027982 0.000000 4.391676 7.422866 6.752715 6.893266 7.336379 7.464353 5.359549 5.231006 7.275232 8.957292 7.303056 4.735071 3.449698 3.909168 2.168290 3.439211 1.095899 2.178505 7.405735 8.379233 6.902556 7.129630 8.550154 6.279292 7.904860 7.828631 9.476646 9.359203 9.409699 7.204321 8.396483 6.986144 5.589524 5.007002 2.506126 4.347910 0.000000 6.377454 8.778602 8.437127 7.934617 8.883701 8.600970 6.498756 6.892331 8.579392 10.289567 9.268480 5.418360 3.951953 3.436909 3.449249 2.182655 2.183965 1.095975 8.137439 9.981940 8.540481 8.100514 9.597461 7.583035 8.946002 9.314310 10.595573 10.703490 10.903316 9.194304 10.334401 9.110304 5.872288 4.341776 4.356143 2.516920 2.512452 0.000000 C17H20O 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 0 220.1812999999999 AuxInfo=1/0/N:9,10,11,18,16,17,14,15,6,5,12,13,7,4,8,2,3,1/E:(1,2)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,15.3,18.1/rA:38O1CCCCCC3C3CCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s4;s1s3s7;s2;s2;s3;s7;s12;s13;s13;s14;s15;s16s17;s4;s5;s5;s6;s6;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9785272 0.2331611 0.2166349 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= 10031 LenP2D= 33001. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 8.48D-04 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 -733.673773629739 -733.799164045540 -0.125390415800 -733.913794610760 -0.114630565221 -731.356624581276 2.557170029484 -733.744282314693 -2.387657733417 -734.011189836028 -0.266907521335 -734.021009000282 -0.009819164254 -734.023061107962 -0.002052107680 -734.023620329273 -0.000559221311 -734.023626407751 -0.000006078479 -734.023628813648 -0.000002405897 -734.023498919832 0.000129893816 -734.023499308709 -0.000000388877 -734.023499196843 0.000000111866 -734.023499347735 -0.000000150892 -734.023499353035 -0.000000005301 -734.023499353822 -0.000000000787 -734.023499353984 -0.000000000161 -734.023499353990 -0.000000000006 -734.023499353996 -0.000000000006 -734.023499354 20 7.301143506520e+02 -4.297664996968e+03 1.537485396719e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=301064299. IVT= 167274 IEndB= 167274 NGot= 2818572288 MDV= 2522904810 LenX= 2522904810 LenY= 2522855969 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= 2818571684 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=300908161. 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= 1.01D-14 1.00D-09 XBig12= 7.62D+02 2.24D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.01D-14 1.00D-09 XBig12= 1.40D+02 2.14D+00. 114 vectors produced by pass 2 Test12= 1.01D-14 1.00D-09 XBig12= 5.80D-01 6.31D-02. 114 vectors produced by pass 3 Test12= 1.01D-14 1.00D-09 XBig12= 2.29D-04 1.33D-03. 64 vectors produced by pass 4 Test12= 1.01D-14 1.00D-09 XBig12= 1.88D-08 1.26D-05. 3 vectors produced by pass 5 Test12= 1.01D-14 1.00D-09 XBig12= 1.10D-12 8.40D-08. 2 vectors produced by pass 6 Test12= 1.01D-14 1.00D-09 XBig12= 1.07D-15 2.51D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 525 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 196.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 297.172 2.724 173.315 -5.246 0.497 120.426 523.545 20.630 364.884 -15.623 -0.330 191.384 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2350.500S 2017-04-30T08:37:36.000+02:00 -18.75027 -9.97733 -9.92198 -9.91993 -9.91769 -9.91492 -9.91261 -9.90973 -9.90950 -9.90925 -9.90808 -9.90406 -9.89923 -9.89793 -9.89585 -9.88582 -9.88181 -9.87880 -0.94165 -0.80845 -0.77891 -0.72297 -0.69035 -0.68366 -0.67346 -0.66664 -0.62436 -0.60574 -0.59925 -0.55935 -0.54328 -0.53485 -0.50601 -0.47735 -0.46669 -0.43570 -0.42638 -0.42620 -0.41578 -0.40236 -0.39950 -0.38239 -0.38033 -0.36881 -0.35988 -0.35791 -0.34701 -0.34303 -0.33724 -0.33403 -0.33360 -0.32485 -0.31768 -0.31197 -0.30212 -0.30076 -0.29248 -0.29129 -0.28871 -0.27398 -0.26353 -0.25543 -0.22616 -0.20254 -0.19112 -0.10106 -0.03658 -0.02973 0.03703 0.06796 0.08370 0.08822 0.09552 0.10353 0.10746 0.11126 0.11293 0.12363 0.12520 0.13149 0.13421 0.13439 0.13870 0.14175 0.15354 0.15627 0.16527 0.16770 0.17109 0.18004 0.18269 0.18639 0.19429 0.20426 0.20709 0.21223 0.22200 0.22968 0.23195 0.23673 0.23989 0.25027 0.25297 0.26031 0.26192 0.27156 0.27676 0.28182 0.28452 0.29743 0.30376 0.30760 0.31875 0.32594 0.33153 0.33388 0.34719 0.35176 0.35703 0.36306 0.37209 0.37383 0.37889 0.38623 0.38977 0.39528 0.39888 0.40681 0.41092 0.41405 0.42531 0.43023 0.44090 0.44216 0.44527 0.46159 0.47287 0.48032 0.48998 0.49113 0.50674 0.53164 0.53577 0.54773 0.56746 0.57088 0.58062 0.59705 0.59878 0.61148 0.61568 0.62366 0.63800 0.66525 0.67431 0.68822 0.69580 0.72875 0.73421 0.77882 0.79852 0.85115 0.87764 0.89647 0.90246 0.91211 0.91720 0.92887 0.95096 0.96611 0.97803 0.98557 0.99956 1.02059 1.04051 1.05688 1.06652 1.08132 1.09715 1.10282 1.11542 1.12674 1.13705 1.15024 1.15648 1.18195 1.19508 1.20073 1.21986 1.22943 1.23216 1.24856 1.27495 1.29334 1.30840 1.35191 1.38216 1.42976 1.45625 1.50410 1.52243 1.80592 22.33444 22.45899 22.53424 22.55823 22.58733 22.60108 22.61768 22.63745 22.64851 22.66125 22.67374 22.68454 22.69353 22.71185 22.72620 22.78011 22.80775 41.58298 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 C C 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 -0.228178 0.322548 0.225815 -0.435607 -0.526625 -0.476204 0.434445 -0.017128 -0.752416 -0.787162 -0.818139 -0.511982 0.443178 -0.398992 -0.392680 -0.253194 -0.255036 -0.235833 0.256535 0.236797 0.242283 0.233574 0.233373 0.240641 0.212091 0.214823 0.217386 0.233265 0.220182 0.225049 0.210604 0.238819 0.220719 0.223855 0.317355 0.227336 0.229177 0.229325 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 C C C C C C C C C C C C C C C C C -0.228178 0.322548 0.225815 -0.179071 -0.047544 -0.009257 0.434445 -0.017128 -0.084861 -0.116329 -0.143667 -0.291263 0.443178 -0.175137 -0.075324 -0.025859 -0.025859 -0.006508 0.00000 3.79624425e-01 -1.09163579e+00 -4.62382679e-02 2.97171991e+02 2.72405100e+00 1.73314630e+02 -5.24625300e+00 4.96749268e-01 1.20426336e+02 -4.7690 -1.2291 -0.0004 0.0006 0.0008 9.6816 38.5078 54.5965 114.2454 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 38.3825 54.5864 114.2287 116.5782 146.7383 151.3647 169.3686 188.8438 205.9178 218.8440 238.1729 253.1650 272.7339 282.0313 311.7005 321.4148 378.4210 388.9220 407.9091 465.7261 498.2077 507.4984 534.7910 554.9578 566.9561 608.1051 621.4701 634.5854 700.3952 708.0364 731.1774 774.2822 799.1866 815.1418 843.8034 858.2563 863.0935 898.4617 910.8951 927.4545 942.0860 943.8029 960.7163 967.6916 983.1371 988.3418 990.4173 1006.3267 1011.3819 1029.8918 1030.3542 1058.0129 1089.8556 1101.2706 1130.3962 1140.1779 1156.0089 1173.2698 1181.0440 1191.5390 1203.1447 1216.2355 1225.8663 1227.1627 1248.2033 1282.4489 1290.8883 1312.2408 1338.1048 1369.9381 1382.4722 1390.2985 1400.4722 1403.5987 1445.5138 1458.5193 1459.7819 1468.5146 1471.9743 1477.7027 1482.4163 1483.8430 1491.8698 1493.6962 1568.5442 1587.6035 1612.9133 1641.8867 2975.0111 2978.7451 2981.9133 3002.9949 3016.9551 3046.9462 3053.7560 3056.8549 3058.7405 3065.5303 3074.3445 3076.3404 3078.4689 3080.9582 3089.0062 3112.5188 3125.7752 3136.9056 3146.1172 3161.8772 4.1310 3.8980 4.1145 4.7080 2.9502 1.1903 1.1412 3.4042 2.3972 1.1341 2.4722 3.6845 3.5914 2.2729 3.2507 2.6269 2.5345 2.9433 2.8928 3.5736 3.9932 2.8571 4.1532 4.7569 4.4152 5.2257 5.2898 4.2459 2.3145 2.5748 2.4379 1.7653 3.6663 2.5459 2.0613 2.4202 1.2821 2.8970 2.1183 1.3741 1.6091 1.5498 1.5450 2.7511 2.2250 3.0139 1.3586 1.9826 2.0669 1.8332 1.4942 1.5456 1.6222 1.7259 2.0764 2.1081 2.1557 1.0889 1.7483 1.8702 1.1429 1.3903 2.0850 2.6099 1.8270 2.4139 1.5328 2.5566 1.5584 2.3562 1.2122 1.2417 1.7359 1.4855 2.1197 1.0595 1.0544 1.0510 1.0593 1.0624 2.0530 1.1009 1.0726 1.0617 6.6600 7.1152 5.8906 8.4622 1.0364 1.0370 1.0363 1.0592 1.0628 1.0874 1.0883 1.1038 1.0992 1.0979 1.0995 1.0994 1.0988 1.1027 1.0976 1.0875 1.0872 1.0929 1.0963 1.1014 0.0036 0.0068 0.0316 0.0377 0.0374 0.0161 0.0193 0.0715 0.0599 0.0320 0.0826 0.1391 0.1574 0.1065 0.1861 0.1599 0.2138 0.2623 0.2836 0.4567 0.5840 0.4336 0.6998 0.8632 0.8362 1.1385 1.2037 1.0074 0.6689 0.7605 0.7679 0.6236 1.3797 0.9967 0.8647 1.0504 0.5627 1.3778 1.0356 0.6964 0.8414 0.8133 0.8402 1.5179 1.2671 1.7346 0.7852 1.1829 1.2457 1.1456 0.9346 1.0193 1.1352 1.2333 1.5632 1.6147 1.6973 0.8831 1.4368 1.5644 0.9747 1.2117 1.8461 2.3157 1.6771 2.3391 1.5049 2.5938 1.6440 2.6053 1.3651 1.4141 2.0059 1.7243 2.6096 1.3280 1.3238 1.3354 1.3522 1.3668 2.6581 1.4281 1.4065 1.3956 9.6542 10.5663 9.0288 13.4406 5.4043 5.4211 5.4290 5.6277 5.6993 5.9480 5.9796 6.0769 6.0591 6.0788 6.1229 6.1300 6.1354 6.1668 6.1704 6.2075 6.2587 6.3363 6.3934 6.4876 0.8272 0.5609 1.2670 0.6539 0.9939 0.2582 0.1317 0.0556 0.2527 0.0700 0.7690 0.1761 5.2344 0.1132 3.1743 0.3991 0.4503 2.0792 0.2785 2.4892 2.8130 8.0815 3.4252 0.4456 13.5628 0.0810 4.0040 2.9037 24.6235 31.7628 10.5732 44.9125 5.4299 14.4564 2.2482 2.3371 1.0991 4.9949 5.6437 0.8550 1.2024 3.7942 18.1200 59.5693 13.8057 2.5631 0.0987 49.7593 32.5562 10.2445 6.2080 44.3885 10.6896 24.1280 0.4295 4.8473 9.3606 0.4083 1.0888 2.7429 10.4410 1.3538 6.9447 3.1902 2.4832 9.5961 2.9423 5.6028 5.8516 13.6263 12.5146 20.6555 8.9621 44.2365 18.6614 5.7837 6.2260 4.7731 6.5135 10.4131 16.6420 10.9570 15.2441 8.8876 79.2292 84.7445 18.5486 101.3587 22.2318 32.6299 46.1750 30.3776 56.0350 0.8494 41.4571 0.7617 3.6698 59.1380 22.2551 21.0275 3.1786 112.6434 28.8027 8.8625 8.4950 28.1973 21.9747 58.9183 8 6 6 6 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