Gaussian 09 GINC-KIMIK2030 CBGUSER 000142558 EM64L-G09RevD.01 17-Jul-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 172.13849999999996 0 1 AuxInfo=1/0/N:6,7,8,9,10,11,12,13,14,3,4,5,2,1/E:(1,2,3,4,5,6,7,8,9)(10,11,12)/rA:42OCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9256.inp" -scrdir="/scratch/" chk=000142558.chk nprocshared=4 mem=7GB #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 000142558 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 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R41 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 2 42 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 1.4563 0.9712 1.6646 1.6625 1.6674 1.5661 1.5519 1.5424 1.5519 1.5639 1.5428 1.5434 1.565 1.5528 1.0918 1.1003 1.089 1.096 1.0981 1.0886 1.0972 1.0964 1.0813 1.0981 1.0906 1.0901 1.094 1.0991 1.0897 1.089 1.0944 1.0977 1.0951 1.0988 1.0843 1.0869 1.0946 1.0981 1.091 1.0904 1.0981 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A79 2 1 1 1 3 3 4 2 2 2 6 6 7 2 2 2 9 9 10 2 2 2 12 12 13 3 3 3 15 15 16 3 3 3 18 18 19 3 3 3 21 21 22 4 4 4 24 24 25 4 4 4 27 27 28 4 4 4 30 30 31 5 5 5 33 33 34 5 5 5 36 36 37 5 5 5 39 39 40 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 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 42 3 4 5 4 5 5 6 7 8 7 8 8 9 10 11 10 11 11 12 13 14 13 14 14 15 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 108.6155 102.3212 104.0873 104.5501 114.5075 114.4813 114.8308 113.4763 113.1374 114.4325 101.5558 106.9404 106.225 113.4087 113.9154 114.0164 101.2164 106.0711 107.1218 114.078 113.3492 113.852 107.0746 105.6553 101.7767 112.6606 109.4422 113.0588 104.6695 113.0369 103.1098 111.993 111.4764 113.5572 105.8387 107.7681 105.7111 110.3339 112.2976 116.763 105.5427 103.8188 107.1981 111.2246 112.749 113.0579 105.0633 107.1087 107.1442 111.5773 110.1134 116.1645 104.4452 110.8301 102.705 113.492 111.0526 111.2261 109.9968 104.274 106.3708 109.985 110.2936 118.0396 104.6182 108.3079 104.6757 115.1924 111.2985 110.3832 107.9631 105.4167 106.0401 113.3561 112.9343 111.0185 107.6898 105.0372 106.2576 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 42 42 42 1 1 1 4 4 4 5 5 5 1 1 1 3 3 3 5 5 5 1 1 1 3 3 3 4 4 4 2 2 2 7 7 7 8 8 8 2 2 2 6 6 6 8 8 8 2 2 2 6 6 6 7 7 7 2 2 2 10 10 10 11 11 11 2 2 2 9 9 9 11 11 11 2 2 2 9 9 9 10 10 10 2 2 2 13 13 13 14 14 14 2 2 2 12 12 12 14 14 14 2 2 2 12 12 12 13 13 13 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 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 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 3 4 5 6 7 8 6 7 8 6 7 8 9 10 11 9 10 11 9 10 11 12 13 14 12 13 14 12 13 14 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 -74.9226 165.5678 44.7414 -81.9201 33.1098 154.971 30.0042 145.0341 -93.1046 165.6218 -79.3482 42.513 170.8659 55.7879 -67.5907 59.9992 -55.0788 -178.4574 -75.461 169.461 46.0824 -81.1151 41.7859 157.503 30.0111 152.912 -91.3709 165.483 -71.616 44.1011 57.338 173.3394 -72.3501 -64.402 51.5995 165.9099 -175.5271 -59.5257 54.7848 -61.3025 -179.6759 61.0502 60.6724 -57.701 -176.9749 172.3412 53.9678 -65.3061 97.0706 -145.4888 -21.1053 -29.4974 87.9432 -147.6734 -137.3598 -19.9192 104.4643 -167.3341 74.9452 -46.7827 -44.9089 -162.6297 75.6424 66.7741 -50.9467 -172.6746 -37.8263 -153.3256 90.5148 -159.8996 84.6011 -31.5584 89.2214 -26.2779 -142.4374 -73.23 51.3006 169.5618 52.2905 176.8211 -64.9177 159.7818 -75.6876 42.5736 65.0341 179.9193 -59.8833 -61.2207 53.6645 173.8619 -169.1482 -54.263 65.9345 67.819 -55.4928 -172.9594 -165.4931 71.1951 -46.2715 -54.859 -178.1708 64.3626 -73.8718 48.9557 168.1802 160.1717 -77.0009 42.2236 48.4614 171.2889 -69.4866 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 241 252 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 42 42 42 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= 9870 NPrTT= 47964 LenC2= 9600 LenP2D= 32087. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 1.94D-03 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 241 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00077 0.00132 0.00208 0.00231 0.00237 0.00241 0.00295 0.00513 0.00656 0.00937 0.01853 0.02136 0.03661 0.04102 0.04555 0.04583 0.04713 0.04873 0.04966 0.04979 0.05037 0.05090 0.05130 0.05176 0.05205 0.05277 0.05335 0.05431 0.05593 0.05646 0.05680 0.05716 0.05745 0.05758 0.05887 0.05918 0.06438 0.06566 0.06616 0.07640 0.09091 0.10453 0.11141 0.13675 0.14180 0.14256 0.14923 0.15226 0.15515 0.15643 0.15756 0.15823 0.15905 0.15951 0.15955 0.15983 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16003 0.16007 0.16034 0.16074 0.16084 0.16115 0.16151 0.16200 0.16227 0.16327 0.16890 0.18325 0.18706 0.20423 0.22755 0.23987 0.26421 0.26568 0.26663 0.27220 0.27570 0.27978 0.28203 0.28383 0.28559 0.30404 0.33277 0.33707 0.33793 0.33828 0.33855 0.33889 0.33907 0.33934 0.33954 0.34065 0.34133 0.34216 0.34312 0.34350 0.34456 0.34576 0.34603 0.34709 0.34745 0.34962 0.35026 0.35224 0.35389 0.35569 0.35667 0.35775 0.36535 0.37716 0.52861 0.58242 0.62369 RFO step: Lambda=-5.90420136D-07. 1 2 3 0.00181200 0.00000225 0.00000000 0.00000211 0.00000012 0.00000012 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 R41 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 A79 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 2.82106 1.87171 3.10628 3.08986 3.13087 2.95384 2.97037 2.94649 2.94737 2.97072 2.95331 2.96215 2.97576 2.94429 2.08117 2.09262 2.07937 2.08929 2.09041 2.07278 2.08224 2.09226 2.08211 2.09226 2.08268 2.08117 2.08034 2.09031 2.07590 2.07899 2.08236 2.09015 2.09315 2.09008 2.07777 2.07771 2.08306 2.09051 2.07985 2.08131 2.09277 1.88449 1.83750 1.77666 1.84856 1.99559 1.98792 1.98982 1.98248 1.95166 1.99974 1.76472 1.85202 1.89580 1.99694 1.95460 1.96611 1.87700 1.85565 1.79973 1.98093 1.95167 1.99719 1.79584 1.84673 1.87654 1.94012 1.88341 1.98626 1.88006 1.90429 1.86523 1.92805 1.88619 2.02145 1.86375 1.89492 1.86217 1.95737 1.89477 1.98131 1.87283 1.88525 1.86726 1.88614 1.97689 1.97208 1.87264 1.86562 1.88480 1.93193 1.89293 1.98097 1.89035 1.90155 1.86289 1.98234 1.94398 1.88513 1.90342 1.86233 1.88223 1.96252 1.87853 1.99583 1.85424 1.89759 1.86729 1.97192 1.94394 1.90664 1.88677 1.86307 1.88807 1.96098 1.97297 1.89492 1.88824 1.86571 1.87621 -1.14644 3.04983 0.96493 -1.28943 0.69435 2.86117 0.64552 2.62931 -1.48706 2.97626 -1.32314 0.84368 2.86351 0.72188 -1.29753 0.89213 -1.24951 3.01427 -1.43772 2.70382 0.68442 -1.31764 0.70454 2.84342 0.69335 2.71553 -1.42877 3.02680 -1.23420 0.90469 0.91672 2.97465 -1.24174 -1.17666 0.88127 2.94808 3.12917 -1.09608 0.97072 -1.22197 3.02810 0.94112 0.89323 -1.13988 3.05632 2.83727 0.80416 -1.28283 0.94096 3.00727 -1.20190 -1.26105 0.80526 2.87928 3.13719 -1.07969 0.99433 3.10668 1.03447 -1.11592 -0.99334 -3.06556 1.06724 0.92498 -1.14723 2.98557 -0.70239 -2.77393 1.44217 -2.91071 1.30094 -0.76616 1.41589 -0.65565 -2.72274 -1.18712 0.97023 3.03409 1.01338 -3.11246 -1.04860 2.98561 -1.14023 0.92363 1.10843 -3.13856 -1.06669 -1.00380 1.03240 3.10427 -2.97062 -0.93442 1.13745 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0.00137 0.00104 0.00081 0.00132 0.00098 0.00085 0.00136 0.00103 -0.00012 -0.00009 0.00034 0.00031 -0.00009 -0.00002 -0.00013 -0.00003 -0.00019 -0.00017 -0.00007 -0.00005 -0.00006 -0.00005 -0.00001 -0.00007 -0.00009 -0.00014 0.00002 -0.00021 -0.00018 -0.00001 0.00012 -0.00007 -0.00010 -0.00003 -0.00003 -0.00005 -0.00008 -0.00018 0.00005 0.00000 -0.00017 -0.00005 -0.00009 -0.00030 0.00001 -0.00004 -0.00002 -0.00009 -0.00006 -0.00006 0.00017 -0.00019 -0.00014 -0.00024 0.00014 0.00022 -0.00039 0.00062 -0.00015 -0.00014 0.00023 -0.00018 0.00004 0.00017 0.00038 0.00003 -0.00003 -0.00069 0.00043 0.00000 -0.00009 -0.00030 -0.00042 0.00035 -0.00021 0.00003 0.00017 -0.00004 0.00015 -0.00011 -0.00001 0.00003 -0.00016 -0.00001 0.00015 0.00000 0.00055 0.00014 -0.00048 -0.00020 -0.00002 0.00000 0.00016 -0.00012 -0.00024 -0.00002 0.00003 0.00020 -0.00020 -0.00005 0.00030 -0.00004 0.00011 -0.00013 0.00030 -0.00026 -0.00010 0.00026 -0.00010 -0.00011 0.00018 0.00001 0.00008 -0.00015 0.00011 -0.00027 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0.00128 0.00108 0.00143 0.00110 0.00146 0.00181 0.00148 2.82095 1.87162 3.10663 3.09017 3.13078 2.95382 2.97024 2.94646 2.94718 2.97055 2.95324 2.96210 2.97570 2.94424 2.08115 2.09255 2.07928 2.08916 2.09042 2.07258 2.08206 2.09225 2.08223 2.09219 2.08258 2.08114 2.08031 2.09026 2.07582 2.07881 2.08241 2.09015 2.09298 2.09003 2.07768 2.07742 2.08307 2.09047 2.07983 2.08122 2.09271 1.88443 1.83767 1.77647 1.84842 1.99534 1.98806 1.99004 1.98209 1.95229 1.99959 1.76458 1.85226 1.89562 1.99699 1.95477 1.96649 1.87702 1.85562 1.79904 1.98136 1.95166 1.99710 1.79554 1.84632 1.87689 1.93991 1.88344 1.98643 1.88002 1.90444 1.86512 1.92804 1.88621 2.02130 1.86374 1.89508 1.86217 1.95793 1.89491 1.98083 1.87263 1.88523 1.86726 1.88631 1.97678 1.97184 1.87262 1.86565 1.88500 1.93173 1.89288 1.98128 1.89031 1.90166 1.86277 1.98264 1.94371 1.88503 1.90368 1.86223 1.88212 1.96270 1.87854 1.99591 1.85409 1.89770 1.86702 1.97247 1.94399 1.90663 1.88624 1.86313 1.88792 1.96114 1.97272 1.89516 1.88855 1.86550 1.87595 -1.14873 3.04782 0.96281 -1.28807 0.69570 2.86266 0.64665 2.63041 -1.48581 2.97762 -1.32181 0.84516 2.86337 0.72152 -1.29738 0.89199 -1.24986 3.01443 -1.43805 2.70328 0.68439 -1.31831 0.70377 2.84305 0.69288 2.71496 -1.42895 3.02634 -1.23477 0.90451 0.91363 2.97141 -1.24499 -1.18021 0.87757 2.94435 3.12579 -1.09961 0.96717 -1.22198 3.02809 0.94119 0.89297 -1.14014 3.05614 2.83715 0.80403 -1.28287 0.94106 3.00754 -1.20184 -1.26052 0.80596 2.87977 3.13785 -1.07885 0.99495 3.10721 1.03498 -1.11539 -0.99254 -3.06476 1.06805 0.92501 -1.14721 2.98560 -0.70021 -2.77154 1.44456 -2.90873 1.30312 -0.76396 1.41819 -0.65314 -2.72022 -1.18964 0.96808 3.03158 1.01114 -3.11432 -1.05083 2.98311 -1.14236 0.92114 1.10585 -3.14121 -1.06963 -1.00640 1.02972 3.10130 -2.97333 -0.93721 1.13437 1.60418 -0.52321 -2.60766 -2.54658 1.60921 -0.47524 -0.60224 -2.72963 1.46910 -1.09660 1.04700 3.12684 2.99222 -1.14736 0.93247 1.08276 -3.05682 -0.97699 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000160 0.000031 0.009384 0.001812 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.305078e-06 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 R41 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 2 42 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 1.4928 0.9905 1.6438 1.6351 1.6568 1.5631 1.5719 1.5592 1.5597 1.572 1.5628 1.5675 1.5747 1.558 1.1013 1.1074 1.1004 1.1056 1.1062 1.0969 1.1019 1.1072 1.1018 1.1072 1.1021 1.1013 1.1009 1.1061 1.0985 1.1002 1.1019 1.1061 1.1076 1.106 1.0995 1.0995 1.1023 1.1062 1.1006 1.1014 1.1074 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 A79 2 1 1 1 3 3 4 2 2 2 6 6 7 2 2 2 9 9 10 2 2 2 12 12 13 3 3 3 15 15 16 3 3 3 18 18 19 3 3 3 21 21 22 4 4 4 24 24 25 4 4 4 27 27 28 4 4 4 30 30 31 5 5 5 33 33 34 5 5 5 36 36 37 5 5 5 39 39 40 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 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 42 3 4 5 4 5 5 6 7 8 7 8 8 9 10 11 10 11 11 12 13 14 13 14 14 15 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 107.9735 105.2811 101.7952 105.9148 114.3387 113.8996 114.0084 113.5876 111.8221 114.5769 101.111 106.1132 108.6213 114.4163 111.9902 112.6498 107.5439 106.3207 103.1171 113.499 111.8223 114.4305 102.8941 105.81 107.5179 111.1607 107.9115 113.8045 107.7193 109.1077 106.8695 110.4692 108.0705 115.8207 106.7849 108.5711 106.6947 112.1493 108.5625 113.5207 107.3053 108.0169 106.9858 108.0681 113.2677 112.9919 107.2946 106.892 107.9911 110.6916 108.457 113.5015 108.3091 108.9509 106.736 113.5799 111.3817 108.0101 109.0578 106.7039 107.844 112.444 107.632 114.3524 106.2401 108.724 106.9876 112.9826 111.3794 109.2424 108.1039 106.7463 108.1783 112.3556 113.0429 108.5711 108.1879 106.8976 107.499 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 42 42 42 1 1 1 4 4 4 5 5 5 1 1 1 3 3 3 5 5 5 1 1 1 3 3 3 4 4 4 2 2 2 7 7 7 8 8 8 2 2 2 6 6 6 8 8 8 2 2 2 6 6 6 7 7 7 2 2 2 10 10 10 11 11 11 2 2 2 9 9 9 11 11 11 2 2 2 9 9 9 10 10 10 2 2 2 13 13 13 14 14 14 2 2 2 12 12 12 14 14 14 2 2 2 12 12 12 13 13 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 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 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 3 4 5 6 7 8 6 7 8 6 7 8 9 10 11 9 10 11 9 10 11 12 13 14 12 13 14 12 13 14 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 -65.6863 174.7425 55.2863 -73.8788 39.7835 163.9331 36.9858 150.6481 -85.2023 170.5274 -75.8103 48.3393 164.0673 41.3605 -74.3428 51.1152 -71.5916 172.7051 -82.3755 154.9177 39.2144 -75.4954 40.3672 162.9162 39.7259 155.5885 -81.8625 173.4232 -70.7143 51.8347 52.524 170.4347 -71.1463 -67.4174 50.4933 168.9123 179.2884 -62.8009 55.6181 -70.0136 173.4974 53.9221 51.1786 -65.3104 175.1143 162.5638 46.0748 -73.5005 53.9133 172.3041 -68.8636 -72.2528 46.138 164.9704 179.7476 -61.8616 56.9707 177.9998 59.2706 -63.9374 -56.9143 -175.6435 61.1485 52.9977 -65.7315 171.0605 -40.2439 -158.9342 82.6301 -166.7715 74.5381 -43.8976 81.1246 -37.5657 -156.0014 -68.0168 55.5902 173.8403 58.0622 -178.3308 -60.0806 171.0628 -65.3302 52.9199 63.5081 -179.826 -61.1168 -57.5137 59.1521 177.8613 -170.2042 -53.5383 65.1709 92.1296 -29.7753 -149.2149 -145.7102 92.385 -27.0547 -34.2813 -156.1861 84.3742 -62.9023 59.897 179.0814 171.3798 -65.8208 53.3635 61.9544 -175.2462 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.13849999999996 AuxInfo=1/0/N:6,7,8,9,10,11,12,13,14,3,4,5,2,1/E:(1,2,3,4,5,6,7,8,9)(10,11,12)/rA:42OCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.456267 0.000000 2.434342 1.664561 0.000000 2.462341 1.662485 2.798294 0.000000 2.474054 1.667391 2.802008 2.805746 0.000000 3.204509 2.701918 1.566085 3.075232 4.179239 0.000000 2.709653 2.685014 1.551910 4.080223 3.511682 2.415529 0.000000 3.800789 2.696972 1.542404 3.666518 3.177133 2.497858 2.474887 0.000000 3.864003 2.687396 3.314070 1.551862 3.480207 3.429516 4.831448 3.573099 0.000000 2.965736 2.705114 3.283393 1.563904 4.191374 2.800432 4.385991 4.382439 2.407953 0.000000 3.075475 2.689195 4.175249 1.542772 3.203305 4.578377 5.295181 5.011770 2.472646 2.499317 0.000000 3.232678 2.694860 3.083016 4.165328 1.543435 4.643765 3.225436 3.125430 4.740188 5.397341 4.727109 0.000000 2.841138 2.701428 4.135239 3.447951 1.564967 5.389880 4.632588 4.725151 4.377522 4.774599 3.138049 2.499946 0.000000 3.845089 2.699159 3.650443 3.190095 1.552827 4.882836 4.674389 3.477288 3.187713 4.728170 3.433614 2.467174 2.419165 0.000000 2.973156 2.950824 2.227571 3.179970 4.563517 1.091772 2.698533 3.477186 3.881271 2.491901 4.529813 5.123766 5.535743 5.459166 0.000000 4.077744 3.645617 2.193242 4.162893 4.983511 1.100269 2.541735 2.715403 4.376885 3.838721 5.673747 5.176680 6.272312 5.673016 1.735215 0.000000 3.853071 3.075744 2.230349 2.946238 4.501331 1.088980 3.402507 2.727542 2.843391 2.611584 4.462810 5.156289 5.738658 4.886308 1.818886 1.714644 0.000000 2.437134 2.954241 2.209899 4.199475 3.973972 2.653309 1.096020 3.455044 5.204441 4.235847 5.297227 3.872306 4.817653 5.297049 2.469676 2.857042 3.720768 0.000000 3.768168 3.649263 2.205018 4.917419 4.471203 2.620144 1.098104 2.672984 5.470931 5.068539 6.241726 4.033073 5.681627 5.484148 3.010258 2.259346 3.574435 1.750446 0.000000 2.957991 2.972426 2.223514 4.568803 3.262653 3.420729 1.088642 2.792997 5.341982 5.139462 5.605799 2.550346 4.287579 4.484804 3.733863 3.567661 4.331940 1.764831 1.743099 0.000000 4.460245 3.250023 2.181541 3.751354 3.898089 2.506835 3.330377 1.097240 3.255908 4.307258 5.161578 4.094739 5.429731 3.895590 3.583995 2.668301 2.301307 4.208369 3.382814 3.824542 0.000000 4.473323 3.586803 2.205497 4.697167 3.965173 2.999175 2.475647 1.096357 4.651521 5.290198 6.049882 3.515000 5.482165 4.352336 3.947231 2.819497 3.384748 3.540131 2.265850 2.679620 1.746603 0.000000 4.044513 2.808078 2.247259 3.792842 2.704213 3.435000 3.152325 1.081280 3.591907 4.829797 4.919568 2.578700 4.256262 2.679512 4.354987 3.780500 3.560533 4.136475 3.509489 3.147060 1.714602 1.752768 0.000000 4.638400 3.637913 4.235418 2.201824 4.506735 4.031555 5.733688 4.542754 1.098122 2.501121 2.774241 5.820509 5.238908 4.163829 4.344361 4.950872 3.276810 6.005536 6.326722 6.331604 4.075808 5.589844 4.633196 0.000000 4.352258 3.079031 3.866033 2.215093 3.324282 4.295371 5.356172 3.844742 1.090606 3.390901 2.663409 4.585959 4.141534 2.572184 4.833347 5.196831 3.768141 5.838659 6.032805 5.683266 3.589791 4.923805 3.548088 1.737176 0.000000 4.136644 2.864241 2.899012 2.218521 3.752986 2.863001 4.445181 2.869045 1.090131 2.794360 3.455710 4.740509 4.933982 3.491314 3.556230 3.644422 2.132440 4.956170 4.898509 5.034125 2.317755 3.883664 3.056198 1.760282 1.754631 0.000000 2.527154 2.805826 3.300530 2.213796 4.363543 2.805595 4.043036 4.653933 3.377082 1.093960 3.004392 5.422946 4.824804 5.213584 2.125895 3.769529 2.996708 3.636183 4.750376 4.814379 4.766511 5.435224 5.193646 3.587744 4.309509 3.674046 0.000000 3.763950 3.608383 4.365685 2.199092 4.932014 3.859041 5.458869 5.409530 2.849736 1.099104 2.500253 6.261040 5.277865 5.334718 3.478630 4.860743 3.551176 5.242381 6.157418 6.180353 5.264187 6.351587 5.778661 2.551680 3.732773 3.451910 1.733392 0.000000 3.727843 3.268391 3.352742 2.266308 4.801470 2.441516 4.518425 4.251935 2.498292 1.089697 3.414611 5.882400 5.616183 5.200260 2.281366 3.336533 1.937552 4.471724 4.991203 5.397991 3.944852 5.093630 4.841780 2.438149 3.585278 2.514665 1.797775 1.709470 0.000000 3.684939 3.077226 4.602666 2.214823 3.035495 5.233245 5.760120 5.173206 2.681482 3.460206 1.088982 4.564467 2.837514 2.862039 5.352923 6.297610 5.071981 5.912447 6.714913 5.916922 5.336932 6.224343 4.852569 3.068351 2.408149 3.685648 4.034184 3.489809 4.263026 0.000000 2.722760 2.869692 4.434066 2.188831 3.333174 4.904578 5.282502 5.477285 3.450231 2.874838 1.094426 4.756852 2.884159 3.932229 4.669818 5.985051 5.002450 5.104111 6.300152 5.518932 5.793517 6.437757 5.424864 3.792320 3.686834 4.340191 2.986237 2.871566 3.928742 1.788512 0.000000 3.976985 3.641066 4.979459 2.193516 4.278136 5.104915 6.159581 5.801858 2.755555 2.606036 1.097749 5.805327 4.189657 4.349594 4.977403 6.196163 4.825640 6.103521 7.048971 6.574460 5.789338 6.859430 5.773089 2.604358 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4.153129 1.567501 4.655854 3.093457 3.363303 4.861943 5.333529 4.613790 0.000000 2.833812 2.676616 4.105319 3.373237 1.574704 5.344693 4.575905 4.754566 4.423339 4.533345 2.970435 2.457311 0.000000 3.913251 2.703275 3.531446 3.228697 1.558049 4.839470 4.488606 3.303149 3.327717 4.780255 3.396622 2.493060 2.526700 0.000000 2.845033 2.880551 2.213370 3.171978 4.478440 1.101306 2.709410 3.479051 3.814452 2.632883 4.584111 5.030324 5.412070 5.394988 0.000000 4.049031 3.615389 2.175830 4.173862 4.937780 1.107365 2.508074 2.714786 4.306080 4.079633 5.716099 5.161162 6.213785 5.579600 1.783671 0.000000 3.792780 3.066731 2.245551 2.928935 4.521637 1.100358 3.431745 2.740006 2.758389 2.815199 4.470950 5.261278 5.711966 4.917958 1.793610 1.773202 0.000000 2.578845 2.987215 2.215525 4.241754 3.977713 2.557308 1.105606 3.494311 5.159758 4.295412 5.413213 3.780533 4.858752 5.225438 2.375681 2.687337 3.642157 0.000000 3.872229 3.606136 2.184739 4.893048 4.339593 2.650010 1.106196 2.637267 5.343001 5.235341 6.227247 3.869137 5.597767 5.196121 3.113224 2.254989 3.616196 1.775499 0.000000 3.014268 2.933932 2.275028 4.523764 3.152853 3.445528 1.096871 2.969701 5.291315 5.147988 5.532259 2.364357 4.189437 4.275323 3.716531 3.575437 4.394434 1.788278 1.767461 0.000000 4.313129 2.923287 2.222787 3.293335 3.407770 2.857103 3.526197 1.101876 2.653072 4.309338 4.535406 3.941296 4.911927 3.105396 3.855629 3.245773 2.667054 4.377721 3.685754 3.973717 0.000000 4.669039 3.630657 2.180851 4.435560 4.261324 2.583359 2.769693 1.107176 4.145809 5.106733 5.842597 4.238778 5.806930 4.384124 3.633435 2.338419 2.839605 3.679218 2.407205 3.340515 1.779259 0.000000 4.239963 3.059805 2.239717 4.151178 2.981099 3.482009 2.802344 1.101804 4.049078 5.257493 5.242494 2.759580 4.536413 2.951188 4.377372 3.653992 3.822129 3.872746 2.915140 2.811535 1.783005 1.775545 0.000000 4.590928 3.620494 4.246631 2.174763 4.447219 4.168033 5.775088 4.443715 1.107177 2.698512 2.635013 5.867218 5.104671 4.176959 4.473914 5.114238 3.418438 6.069963 6.359610 6.338977 3.663241 5.148476 5.140228 0.000000 4.322272 2.972390 3.527430 2.237252 3.291603 4.030265 5.043228 3.296136 1.102108 3.520488 2.819889 4.578295 4.245805 2.623674 4.631555 4.880196 3.520222 5.620491 5.599271 5.398360 2.443821 4.167750 3.725950 1.779324 0.000000 4.169432 3.004052 2.937671 2.233235 4.057893 2.741292 4.487594 2.925933 1.101307 2.806766 3.490238 5.166030 5.174843 3.916941 3.375244 3.534641 1.927744 4.918305 4.867957 5.174850 2.183838 3.458628 3.806136 1.774070 1.782500 0.000000 2.215338 2.756329 3.523430 2.214992 4.182360 3.232213 4.269619 4.869583 3.487765 1.100867 2.873318 5.253097 4.415538 5.168579 2.547299 4.235811 3.377723 3.853394 5.114337 4.882959 4.933365 5.485791 5.576516 3.760073 4.391540 3.754718 0.000000 3.630156 3.576612 4.432554 2.189954 4.830448 4.039732 5.574869 5.410006 2.864259 1.106142 2.463758 6.190373 5.046885 5.348300 3.658228 5.083804 3.669622 5.381303 6.336528 6.211460 5.095990 6.066093 6.180805 2.594007 3.842435 3.308770 1.789003 0.000000 3.338540 3.130240 3.305293 2.248410 4.703753 2.459453 4.415388 4.296580 2.686813 1.098521 3.424199 5.800810 5.388542 5.301902 2.116436 3.414821 2.062992 4.239116 4.975395 5.263220 4.127487 4.717284 5.235996 2.869628 3.759738 2.523822 1.790010 1.769214 0.000000 3.691660 3.014149 4.488180 2.242397 2.852999 5.226854 5.658259 4.940081 2.760415 3.461031 1.100157 4.393581 2.668516 2.764672 5.359337 6.270851 5.064980 5.946984 6.570744 5.740473 4.531054 5.989703 5.122913 2.960593 2.633027 3.826029 3.910579 3.497434 4.342456 0.000000 2.771835 2.882703 4.460893 2.216394 3.225245 4.991468 5.356459 5.423839 3.483904 2.733873 1.101939 4.623750 2.679701 3.915246 4.752639 6.073394 5.034133 5.308028 6.379092 5.500421 5.281967 6.394140 5.735683 3.662771 3.843689 4.382226 2.719344 2.769028 3.814179 1.793405 0.000000 3.979931 3.600437 4.924562 2.175934 4.152168 5.143118 6.171179 5.607522 2.695623 2.573550 1.106061 5.700224 4.033653 4.297504 5.050546 6.240874 4.796530 6.231572 7.049676 6.515250 5.135397 6.514188 6.092224 2.355751 3.147309 3.676697 3.160115 2.102179 3.469381 1.770090 1.784543 0.000000 2.982957 2.999443 3.394731 4.543562 2.238227 4.820867 2.936560 3.999557 5.500996 5.484092 4.987781 1.107646 2.683307 3.485918 4.991083 5.283040 5.587455 3.366339 3.789611 2.051941 4.717374 4.758344 3.528327 6.479094 5.390659 5.780764 5.179541 6.376762 5.974022 4.936414 4.771032 6.083663 0.000000 4.152850 3.632116 4.163044 4.928997 2.175000 5.716788 4.163810 4.200096 5.546258 6.217845 5.136345 1.106023 2.624521 2.625873 6.117111 6.218307 6.255470 4.855244 4.866348 3.350801 4.658948 5.078101 3.426517 6.500773 5.090079 5.950082 6.168054 6.987846 6.757540 4.705538 5.133139 6.215703 1.770703 0.000000 3.725592 3.005336 2.829833 4.490428 2.255509 4.364384 2.710071 2.707987 4.952630 5.636081 5.228734 1.099508 3.472792 2.823015 4.919715 4.670280 4.984833 3.626714 3.218207 2.011760 3.439090 3.429093 1.921527 6.028864 4.643735 5.037788 5.646319 6.569635 5.908917 5.042776 5.388612 6.265631 1.793793 1.772794 0.000000 3.526314 3.220191 4.756789 3.407551 2.245120 5.880472 5.465987 5.294257 4.298253 4.616195 2.555100 3.384554 1.099478 2.619620 5.960907 6.828963 6.065134 5.755480 6.470414 5.181685 5.230921 6.386532 5.136431 4.789046 4.040738 5.211820 4.652856 4.906825 5.548625 1.978519 2.368645 3.485831 3.757308 3.410661 4.327204 0.000000 2.285181 2.720151 4.180931 3.384433 2.227177 5.239599 4.487307 5.146249 4.711211 4.199798 2.988457 2.988419 1.102306 3.468753 5.083558 6.130911 5.696136 4.513748 5.576383 4.180561 5.397836 6.130925 5.079163 5.329105 4.781151 5.421515 3.837441 4.711940 5.109072 3.055942 2.344940 4.002119 2.830536 3.363244 3.989159 1.782454 0.000000 3.660567 3.570082 4.803562 4.444209 2.202657 6.165238 5.030657 5.317880 5.412257 5.612491 4.046320 2.413074 1.106249 2.965455 6.271163 6.939054 6.614785 5.367371 6.002821 4.418670 5.571092 6.338626 4.888980 6.130945 5.113750 6.123013 5.436408 6.148743 6.438543 3.621582 3.716017 5.086158 2.547162 2.156691 3.491123 1.770184 1.788777 0.000000 4.196237 2.999733 4.035170 2.932249 2.223357 5.112098 5.203829 3.890747 2.844468 4.490882 2.784773 3.482007 2.803480 1.100607 5.606830 5.966181 4.989743 5.837189 5.943311 5.138580 3.428036 4.964199 3.773397 3.473133 2.060281 3.652711 5.022119 4.851180 5.082627 1.976824 3.488610 3.518153 4.379770 3.620729 3.876738 2.474052 3.676640 3.432870 0.000000 4.368991 2.986861 3.292494 3.550534 2.232469 4.548508 4.314005 2.600263 3.281250 5.046360 4.080364 2.808521 3.518910 1.101381 5.295429 5.139347 4.562326 5.197685 4.814577 4.199992 2.306659 3.598754 2.187619 4.218248 2.492994 3.592873 5.538286 5.691390 5.352027 3.566836 4.727192 4.890781 3.869467 3.047126 2.694629 3.703504 4.379484 3.923370 1.783566 0.000000 4.679203 3.644614 4.462261 4.256026 2.180140 5.858263 5.202416 4.156029 4.392388 5.798948 4.188162 2.636758 2.698857 1.107447 6.400517 6.542906 5.997024 5.962699 5.892327 4.784057 4.037953 5.188444 3.568370 5.173009 3.611027 5.003858 6.111221 6.327299 6.377275 3.396741 4.573619 5.087907 3.632613 2.285970 3.057727 2.740200 3.775308 2.729080 1.773789 1.781290 0.000000 0.990468 2.030305 2.674369 3.316785 2.606057 3.560658 2.436595 4.022115 4.642427 3.693918 3.936814 2.790026 2.910363 4.130340 3.288278 4.242437 4.360368 2.191290 3.530376 2.369564 4.636926 4.726990 4.173340 5.470426 4.989910 4.889533 3.120756 4.615505 4.203512 4.388843 3.553338 4.893996 2.270475 3.733566 3.304100 3.821702 2.363886 3.473871 4.628208 4.559790 4.745714 0.000000 0.7246611 0.7182511 0.5331399 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 195 195 195 195 195 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 9870 NPrTT= 47964 LenC2= 9599 LenP2D= 32195. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 2.30D-03 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 195 195 195 195 195 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -585.989973564533 -586.134096564742 -0.144123000209 -586.495157105860 -0.361060541118 -586.499641129210 -0.004484023350 -586.503943424823 -0.004302295614 -586.504098923797 -0.000155498974 -586.504104087453 -0.000005163656 -586.504379075534 -0.000274988081 -586.504380004139 -0.000000928606 -586.504379967329 0.000000036811 -586.504380104062 -0.000000136733 -586.504380106298 -0.000000002236 -586.504380106524 -0.000000000226 -586.504380106559 -0.000000000035 -586.504380106562 -0.000000000002 -586.504380107 15 5.837261378157e+02 -3.575148100535e+03 1.298555393974e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329293. IVT= 136234 IEndB= 136234 NGot= 939524096 MDV= 753017392 LenX= 753017392 LenY= 752978535 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.30595081e-01 4.67228859e-01 3.32589989e-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 39 40 41 42 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.003508805 -0.028117373 -0.014025017 0.001513557 0.002208671 0.004585557 0.004740215 -0.003807317 0.006564128 0.013343051 0.004680025 0.016678845 -0.004667806 -0.018138437 0.022546072 0.001300035 0.012848112 0.004277347 -0.007478603 0.000844110 -0.011482320 0.009234679 -0.007566895 0.016681719 -0.009271947 0.005407669 0.008275226 -0.006177383 -0.008355794 -0.022129627 -0.000283170 -0.000079525 -0.009559671 -0.007597283 0.004297128 -0.015490442 0.006359526 0.010941635 -0.011177076 0.004915942 0.001566541 0.008868154 -0.001861401 -0.005927068 -0.002378792 0.000587911 0.010155880 0.001263254 -0.001534148 -0.009158611 0.001371401 0.000878479 -0.003608449 -0.005097775 0.003805755 -0.000735839 0.005932632 -0.008112863 0.006178075 -0.000861811 0.004993637 -0.004115939 0.004769729 0.002326465 0.005446225 -0.002295130 -0.011406470 0.000969421 -0.000089766 0.002952137 -0.005455355 -0.004168484 -0.006883032 0.002439067 0.004550945 0.006297819 0.005608417 0.002653842 0.003876470 0.004464476 -0.004689320 -0.008132021 -0.006169912 0.000344097 0.002225455 0.007328242 0.002764051 -0.007903809 0.005313872 0.003532249 -0.002926279 0.001902965 -0.005706216 0.006901677 -0.004148473 0.001789721 0.002759450 0.006074083 -0.007902485 -0.007176354 -0.003355390 0.000656204 0.009249197 -0.000268850 0.004445808 0.003849070 -0.007169322 0.001346491 0.000983100 -0.001020794 -0.008431930 -0.002645721 0.006598051 0.004668357 0.000831356 -0.008122748 -0.001413685 0.005458993 0.000509201 0.006713830 -0.004516137 0.005928393 -0.002031357 -0.004318352 0.013611833 -0.006348757 0.028117373 0.007493544 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -586.530082268378 -586.530121197446 -0.000038929068 -586.530329381840 -0.000208184394 -586.530330423748 -0.000001041908 -586.530330454029 -0.000000030281 -586.530330578952 -0.000000124923 -586.530330581517 -0.000000002565 -586.530330581990 -0.000000000472 -586.530330582002 -0.000000000013 -586.530330581993 0.000000000010 -586.530330582 10 5.832096888154e+02 -3.576483179828e+03 1.299536833468e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329293. IVT= 136234 IEndB= 136234 NGot= 939524096 MDV= 753017392 LenX= 753017392 LenY= 752978535 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 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 -18.746302 -9.959777 -9.917546 -9.916089 -9.910186 -9.882607 -9.877538 -9.877266 -9.876336 -9.872411 -9.870652 -9.867694 -9.865914 -9.857719 -0.915430 -0.741090 -0.717495 -0.712334 -0.619420 -0.612488 -0.607251 -0.606439 -0.599972 -0.593724 -0.585237 -0.490633 -0.489387 -0.458132 -0.437073 -0.411716 -0.404812 -0.392091 -0.389093 -0.381864 -0.363629 -0.362772 -0.362342 -0.344989 -0.337573 -0.335976 -0.326396 -0.323293 -0.322179 -0.313895 -0.310112 -0.306400 -0.300776 -0.299709 -0.294134 -0.289819 -0.278216 -0.269616 -0.264448 -0.260217 -0.250059 -0.238998 -0.204122 0.042721 0.073138 0.086524 0.093633 0.098380 0.098970 0.101552 0.108459 0.112427 0.122058 0.122757 0.126155 0.127816 0.133375 0.136899 0.143810 0.149525 0.154954 0.155616 0.161669 0.167338 0.174392 0.176898 0.180018 0.186614 0.190640 0.202375 0.209820 0.215290 0.217540 0.221133 0.227302 0.232984 0.243811 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15.962013 15.955595 15.955625 15.955840 15.955674 15.955767 15.955401 15.955727 15.955415 15.955643 2.485139 1.373815 1.322214 1.320416 1.285732 1.302220 1.346874 1.308674 1.363884 1.513807 1.411634 1.363415 1.354303 1.487028 1.161934 0.972659 1.011228 0.957678 0.925317 0.941785 1.015326 1.046519 1.017445 1.294419 1.070838 1.065883 1.107472 1.066402 1.069378 1.083705 1.172341 1.141186 1.190312 1.130468 1.189655 1.369161 1.270131 1.350415 1.579670 1.474413 1.361306 1.602069 2.157504 1.417520 1.369296 1.170212 1.255002 1.058056 1.071405 1.199220 1.263350 1.292916 1.436659 1.270061 1.074953 1.039200 1.072871 1.332327 0.985986 1.204888 1.179126 1.078330 1.234948 1.174134 1.131550 1.056465 1.048486 1.261898 1.162334 1.232086 1.320551 1.373650 1.316805 1.228240 1.363549 1.424721 1.312853 1.299056 1.660237 1.482633 1.758459 1.433645 1.312488 1.417068 1.420226 1.252912 1.413505 1.238459 1.346883 1.304355 1.612597 1.917098 2.002299 1.620872 1.685241 1.742925 1.835536 1.847146 2.209933 1.506497 1.854381 1.816440 2.112455 2.488765 2.338477 2.369797 2.062124 1.979021 2.032909 2.063052 1.991849 1.946484 1.865012 2.118289 2.054149 1.961980 1.900833 2.009328 1.944675 2.179794 2.253691 2.480673 2.400921 2.467273 2.297014 2.837609 2.801175 3.126005 2.850645 3.030077 2.972104 3.068268 3.125723 3.063539 2.950865 2.773768 2.871211 2.971184 2.855258 2.664646 2.809563 2.740707 2.768934 2.670753 2.775507 2.707469 2.741104 2.753183 2.688551 2.861235 2.662569 2.705628 2.768201 2.733496 2.786075 2.723350 2.710919 2.781409 2.800105 2.712199 2.711775 2.863758 2.842754 2.859072 3.256150 3.217793 3.220820 5.098470 57.420471 57.407029 57.407451 57.390648 57.382620 57.389903 57.391710 57.398667 57.398414 57.399868 57.391989 57.391788 57.390891 105.845166 5.832096888154D+02 PT6989.500S 2017-07-17T20:27:54.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.462129 0.286232 0.320068 0.316085 0.164772 -0.771324 -0.860975 -0.806241 -0.803732 -0.806008 -0.786769 -0.783874 -0.742606 -0.749033 0.246319 0.211652 0.213022 0.241361 0.223776 0.253203 0.219621 0.226219 0.235500 0.228098 0.240429 0.229627 0.252481 0.212954 0.232394 0.202862 0.251718 0.211419 0.194389 0.220004 0.261607 0.256682 0.214655 0.206002 0.214023 0.233525 0.209866 0.342123 0.00000 -9.88261 -9.87754 -9.87727 -9.87634 -9.87241 -9.87065 -9.86769 -9.86591 -9.85772 -0.91543 -0.74109 -0.71749 -0.71233 -0.61942 -0.61249 -0.60725 -0.60644 -0.59997 -0.59372 -0.58524 -0.49063 -0.48939 -0.45813 -0.43707 -0.41172 -0.40481 -0.39209 -0.38909 -0.38186 -0.36363 -0.36277 -0.36234 -0.34499 -0.33757 -0.33598 -0.32640 -0.32329 -0.32218 -0.31390 -0.31011 -0.30640 -0.30078 -0.29971 -0.29413 -0.28982 -0.27822 -0.26962 -0.26445 -0.26022 -0.25006 -0.23900 -0.20412 0.04272 0.07314 0.08652 0.09363 0.09838 0.09897 0.10155 0.10846 0.11243 0.12206 0.12276 0.12616 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22.71073 22.73252 22.73662 41.57849 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 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 -18.74630 -9.95978 -9.91755 -9.91609 -9.91019 -9.88261 -9.87754 -9.87727 -9.87634 -9.87241 -9.87065 -9.86769 -9.86591 -9.85772 -0.91543 -0.74109 -0.71749 -0.71233 -0.61942 -0.61249 -0.60725 -0.60644 -0.59997 -0.59372 -0.58524 -0.49063 -0.48939 -0.45813 -0.43707 -0.41172 -0.40481 -0.39209 -0.38909 -0.38186 -0.36363 -0.36277 -0.36234 -0.34499 -0.33757 -0.33598 -0.32640 -0.32329 -0.32218 -0.31390 -0.31011 -0.30640 -0.30078 -0.29971 -0.29413 -0.28982 -0.27822 -0.26962 -0.26445 -0.26022 -0.25006 -0.23900 -0.20412 0.04272 0.07314 0.08652 0.09363 0.09838 0.09897 0.10155 0.10846 0.11243 0.12206 0.12276 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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 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 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 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S 1.13235 0.85941 0.94008 0.94668 1.33487 1.09994 1.00133 0.52924 0.33928 0.30262 1.17475 0.81372 0.73505 0.66715 0.85168 0.87066 0.66948 -0.05673 0.02656 -0.05013 1.17449 0.81396 0.72456 0.52963 0.83897 0.83622 0.84416 0.00399 0.00923 -0.02438 1.17447 0.81397 0.72490 0.53714 0.85671 0.81760 0.85062 -0.02536 0.06194 -0.05690 1.17450 0.81397 0.72313 0.54406 0.82508 0.83892 0.85193 0.01785 -0.01416 -0.01332 1.17427 0.81417 0.72268 0.73037 0.85671 0.91707 0.92625 0.16324 0.18321 0.25926 1.17426 0.81421 0.71936 0.74415 0.92379 0.88021 0.89981 0.26499 0.19137 0.21526 1.17425 0.81422 0.72144 0.72980 0.92025 0.91467 0.87059 0.21617 0.23806 0.16010 1.17425 0.81420 0.72103 0.73667 0.91901 0.91598 0.87019 0.23982 0.21813 0.15554 1.17425 0.81421 0.72172 0.73626 0.88879 0.89591 0.91994 0.17593 0.19270 0.24312 1.17427 0.81416 0.72379 0.72266 0.88846 0.88712 0.92465 0.15647 0.20006 0.24653 1.17429 0.81416 0.72304 0.72685 0.92051 0.86695 0.90625 0.26754 0.15592 0.23013 1.17426 0.81421 0.72151 0.73531 0.87712 0.91908 0.90577 0.19556 0.18810 0.22425 1.17425 0.81420 0.72168 0.73511 0.91115 0.92304 0.87202 0.22123 0.23544 0.15957 0.51336 0.23885 0.51219 0.28856 0.51790 0.27411 0.51109 0.26117 0.51105 0.26717 0.51902 0.21799 0.51551 0.23802 0.51109 0.28269 0.51654 0.27326 0.51064 0.28045 0.51639 0.24628 0.51688 0.26891 0.50705 0.22161 0.51285 0.29423 0.51870 0.25045 0.51917 0.28097 0.51269 0.24355 0.51295 0.28602 0.51417 0.28718 0.51211 0.27062 0.51790 0.25709 0.51704 0.25532 0.50832 0.24887 0.51326 0.27683 0.51655 0.26496 0.51623 0.23843 0.51089 0.28293 0.48958 0.16804 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.485797 0.297798 0.249187 0.244912 0.238049 -0.747218 -0.827395 -0.759541 -0.764840 -0.762831 -0.738162 -0.785636 -0.755173 -0.767697 0.247793 0.199246 0.207995 0.227743 0.221786 0.262984 0.246470 0.206213 0.210197 0.208910 0.237338 0.214211 0.271347 0.192924 0.230846 0.199864 0.243766 0.201030 0.198647 0.217265 0.225011 0.227640 0.242808 0.209907 0.218498 0.245343 0.206187 0.342377 0.00000 -1.26384043e-01 5.40006261e-01 2.93984760e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3212 1.3726 0.7472 1.5955 -92.4537 -91.2952 -94.0260 0.1046 0.7050 -2.8750 0.1379 1.2965 -1.4344 0.1046 0.7050 -2.8750 -0.6242 -3.1349 -16.6974 0.0610 5.4101 -1.2748 -0.8647 6.8432 -4.2713 0.8021 -1538.5440 -1517.6169 -765.0283 0.0268 -21.7874 2.2788 -8.2245 -17.1830 -22.4658 -507.1825 -388.9227 -382.2719 -0.8098 -2.0744 -0.1843 0 -586.5303306 3.945E-9 2.793E-5 0.1025289,0.9638991,-1.0664279,0.0777819,0.5241837,-2.1374672 C01 [X(C13H28O1)] -0.126384 0.5400063 0.2939848 @ 0.000016708 -0.000064872 0.000003278 -0.000056591 0.000001832 0.000008796 0.000020572 0.000079580 -0.000041622 0.000010255 0.000031815 -0.000022512 0.000055855 -0.000013563 -0.000037339 -0.000002620 -0.000011221 0.000005762 0.000046651 0.000021968 0.000004291 0.000044472 -0.000076066 0.000016153 -0.000002288 0.000007119 0.000016825 -0.000056393 -0.000004502 0.000052406 0.000003825 -0.000014477 0.000066937 0.000005852 -0.000019760 -0.000003327 -0.000030992 0.000052301 0.000015354 0.000044630 0.000045526 0.000025306 -0.000011590 0.000004987 -0.000002458 -0.000005426 -0.000009892 -0.000006735 0.000009053 0.000052648 -0.000008455 0.000006152 0.000000528 0.000047318 0.000004279 0.000003548 -0.000000767 0.000026023 -0.000026922 0.000017270 0.000024472 0.000054566 -0.000011923 -0.000007517 0.000001297 0.000016324 -0.000029793 0.000001690 -0.000008789 -0.000002943 0.000020670 0.000005250 0.000008159 -0.000017803 -0.000034261 -0.000012053 -0.000002816 -0.000013108 -0.000016590 0.000013782 0.000002193 -0.000025872 -0.000000782 0.000005420 -0.000024506 -0.000038405 -0.000010791 0.000070394 -0.000045882 -0.000033097 0.000005593 0.000004572 -0.000008093 0.000016255 -0.000013967 -0.000004693 0.000008373 -0.000006505 0.000032885 -0.000003675 -0.000001742 -0.000029509 -0.000060105 -0.000004478 -0.000006818 0.000005411 0.000011151 -0.000045703 -0.000018760 0.000014208 0.000008758 0.000007074 -0.000004700 -0.000033180 -0.000021481 -0.000002639 -0.000002763 -0.000033739 0.000027155 -0.000026128 0.000012149 -0.000014675 0.000016186 -0.000029270 -0.000055272 0.000025356 172.13849999999996 AuxInfo=1/0/N:6,7,8,9,10,11,12,13,14,3,4,5,2,1/E:(1,2,3,4,5,6,7,8,9)(10,11,12)/rA:42OCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000142558 EM64L-G09RevD.01 17-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C13H28O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 172.13849999999996 0 1 AuxInfo=1/0/N:6,7,8,9,10,11,12,13,14,3,4,5,2,1/E:(1,2,3,4,5,6,7,8,9)(10,11,12)/rA:42OCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4799.inp" -scrdir="/scratch/" chk=000142558-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 000142558 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 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000421 0.000110 0.038622 0.012301 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.208540e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1107.2063021918 196 448 196 57 57 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.13849999999996 AuxInfo=1/0/N:6,7,8,9,10,11,12,13,14,3,4,5,2,1/E:(1,2,3,4,5,6,7,8,9)(10,11,12)/rA:42OCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.492843 0.000000 2.494804 1.643774 0.000000 2.428993 1.635085 2.755154 0.000000 2.515935 1.656785 2.766515 2.760951 0.000000 3.173358 2.683575 1.563105 3.086107 4.156127 0.000000 2.801035 2.663386 1.571853 4.069352 3.427242 2.420946 0.000000 3.901520 2.695390 1.559218 3.560148 3.198739 2.495453 2.543042 0.000000 3.850413 2.685970 3.214787 1.559680 3.530244 3.362225 4.761851 3.370331 0.000000 2.730925 2.658907 3.377263 1.572039 4.099865 3.012046 4.476203 4.471769 2.526278 0.000000 3.088727 2.661587 4.135466 1.562825 3.076090 4.624521 5.295373 4.867280 2.498994 2.455370 0.000000 3.214961 2.696856 3.113053 4.153129 1.567501 4.655855 3.093457 3.363304 4.861943 5.333530 4.613790 0.000000 2.833812 2.676616 4.105319 3.373236 1.574704 5.344693 4.575905 4.754566 4.423339 4.533345 2.970435 2.457311 0.000000 3.913251 2.703275 3.531446 3.228695 1.558049 4.839470 4.488606 3.303150 3.327716 4.780255 3.396622 2.493060 2.526700 0.000000 2.845033 2.880552 2.213371 3.171979 4.478440 1.101307 2.709410 3.479051 3.814453 2.632883 4.584112 5.030324 5.412070 5.394988 0.000000 4.049030 3.615389 2.175830 4.173862 4.937779 1.107364 2.508074 2.714786 4.306080 4.079633 5.716099 5.161162 6.213784 5.579599 1.783670 0.000000 3.792779 3.066731 2.245551 2.928935 4.521636 1.100357 3.431745 2.740006 2.758389 2.815199 4.470951 5.261278 5.711965 4.917957 1.793610 1.773201 0.000000 2.578845 2.987215 2.215525 4.241754 3.977714 2.557308 1.105605 3.494311 5.159758 4.295413 5.413213 3.780532 4.858752 5.225438 2.375681 2.687337 3.642157 0.000000 3.872229 3.606136 2.184738 4.893047 4.339593 2.650009 1.106196 2.637266 5.343000 5.235341 6.227247 3.869136 5.597767 5.196120 3.113224 2.254989 3.616196 1.775499 0.000000 3.014269 2.933932 2.275028 4.523764 3.152853 3.445528 1.096871 2.969702 5.291316 5.147989 5.532259 2.364356 4.189437 4.275323 3.716532 3.575438 4.394434 1.788278 1.767461 0.000000 4.313129 2.923287 2.222787 3.293335 3.407770 2.857103 3.526196 1.101875 2.653072 4.309339 4.535407 3.941296 4.911927 3.105396 3.855629 3.245772 2.667054 4.377721 3.685753 3.973716 0.000000 4.669039 3.630657 2.180851 4.435559 4.261324 2.583358 2.769692 1.107175 4.145808 5.106732 5.842597 4.238778 5.806929 4.384123 3.633435 2.338419 2.839605 3.679218 2.407204 3.340515 1.779258 0.000000 4.239963 3.059806 2.239717 4.151178 2.981099 3.482010 2.802345 1.101805 4.049078 5.257494 5.242495 2.759581 4.536414 2.951188 4.377373 3.653992 3.822129 3.872746 2.915140 2.811535 1.783005 1.775545 0.000000 4.590928 3.620494 4.246632 2.174763 4.447219 4.168033 5.775088 4.443716 1.107178 2.698512 2.635013 5.867219 5.104671 4.176959 4.473915 5.114237 3.418438 6.069964 6.359610 6.338978 3.663242 5.148476 5.140229 0.000000 4.322271 2.972390 3.527430 2.237252 3.291603 4.030265 5.043228 3.296136 1.102108 3.520489 2.819889 4.578295 4.245805 2.623673 4.631556 4.880195 3.520222 5.620491 5.599271 5.398360 2.443822 4.167749 3.725950 1.779325 0.000000 4.169431 3.004052 2.937671 2.233236 4.057893 2.741292 4.487594 2.925933 1.101308 2.806767 3.490238 5.166031 5.174843 3.916941 3.375244 3.534640 1.927744 4.918305 4.867956 5.174851 2.183837 3.458627 3.806135 1.774070 1.782500 0.000000 2.215337 2.756329 3.523431 2.214993 4.182360 3.232214 4.269619 4.869584 3.487765 1.100867 2.873319 5.253097 4.415538 5.168579 2.547299 4.235811 3.377723 3.853394 5.114337 4.882960 4.933365 5.485791 5.576517 3.760073 4.391540 3.754718 0.000000 3.630155 3.576611 4.432554 2.189955 4.830447 4.039731 5.574868 5.410006 2.864259 1.106142 2.463759 6.190373 5.046884 5.348300 3.658227 5.083803 3.669622 5.381303 6.336527 6.211460 5.095990 6.066092 6.180805 2.594007 3.842435 3.308770 1.789003 0.000000 3.338540 3.130240 3.305293 2.248411 4.703753 2.459453 4.415388 4.296579 2.686814 1.098522 3.424200 5.800811 5.388542 5.301901 2.116436 3.414819 2.062991 4.239116 4.975394 5.263220 4.127486 4.717283 5.235996 2.869628 3.759738 2.523822 1.790011 1.769214 0.000000 3.691660 3.014149 4.488181 2.242397 2.852999 5.226854 5.658259 4.940082 2.760415 3.461032 1.100157 4.393582 2.668516 2.764672 5.359338 6.270851 5.064981 5.946984 6.570744 5.740473 4.531055 5.989703 5.122914 2.960594 2.633027 3.826029 3.910579 3.497434 4.342457 0.000000 2.771834 2.882703 4.460893 2.216394 3.225244 4.991469 5.356458 5.423839 3.483904 2.733873 1.101939 4.623750 2.679700 3.915245 4.752639 6.073394 5.034133 5.308028 6.379092 5.500421 5.281967 6.394139 5.735683 3.662772 3.843689 4.382227 2.719343 2.769028 3.814180 1.793406 0.000000 3.979930 3.600436 4.924562 2.175934 4.152167 5.143118 6.171178 5.607522 2.695623 2.573550 1.106060 5.700224 4.033652 4.297503 5.050547 6.240873 4.796530 6.231572 7.049675 6.515250 5.135397 6.514188 6.092224 2.355752 3.147308 3.676698 3.160115 2.102180 3.469382 1.770089 1.784543 0.000000 2.982958 2.999444 3.394730 4.543562 2.238228 4.820867 2.936560 3.999557 5.500996 5.484093 4.987782 1.107646 2.683307 3.485918 4.991084 5.283040 5.587455 3.366340 3.789611 2.051940 4.717373 4.758344 3.528327 6.479095 5.390658 5.780764 5.179542 6.376762 5.974023 4.936414 4.771032 6.083663 0.000000 4.152851 3.632117 4.163044 4.928997 2.175000 5.716789 4.163811 4.200096 5.546258 6.217846 5.136345 1.106024 2.624522 2.625873 6.117112 6.218307 6.255470 4.855244 4.866348 3.350801 4.658948 5.078101 3.426518 6.500774 5.090079 5.950082 6.168054 6.987847 6.757541 4.705539 5.133139 6.215703 1.770703 0.000000 3.725592 3.005336 2.829832 4.490428 2.255510 4.364384 2.710071 2.707987 4.952630 5.636082 5.228734 1.099508 3.472792 2.823015 4.919715 4.670280 4.984833 3.626713 3.218206 2.011759 3.439090 3.429093 1.921527 6.028864 4.643735 5.037787 5.646319 6.569635 5.908916 5.042776 5.388611 6.265630 1.793792 1.772794 0.000000 3.526314 3.220191 4.756789 3.407551 2.245120 5.880472 5.465987 5.294257 4.298253 4.616195 2.555101 3.384554 1.099478 2.619620 5.960907 6.828963 6.065133 5.755480 6.470414 5.181685 5.230921 6.386531 5.136432 4.789047 4.040738 5.211820 4.652857 4.906825 5.548625 1.978519 2.368645 3.485831 3.757308 3.410661 4.327203 0.000000 2.285182 2.720151 4.180931 3.384433 2.227177 5.239600 4.487307 5.146249 4.711212 4.199799 2.988458 2.988419 1.102306 3.468753 5.083559 6.130911 5.696136 4.513749 5.576383 4.180561 5.397837 6.130925 5.079164 5.329106 4.781151 5.421515 3.837442 4.711940 5.109073 3.055943 2.344940 4.002119 2.830537 3.363244 3.989159 1.782454 0.000000 3.660568 3.570082 4.803563 4.444209 2.202657 6.165238 5.030658 5.317881 5.412257 5.612492 4.046320 2.413074 1.106249 2.965455 6.271164 6.939054 6.614785 5.367372 6.002821 4.418670 5.571092 6.338626 4.888981 6.130945 5.113750 6.123013 5.436408 6.148743 6.438543 3.621582 3.716017 5.086157 2.547162 2.156691 3.491123 1.770184 1.788777 0.000000 4.196238 2.999734 4.035170 2.932249 2.223357 5.112099 5.203829 3.890748 2.844468 4.490883 2.784773 3.482007 2.803480 1.100607 5.606831 5.966180 4.989743 5.837189 5.943310 5.138580 3.428037 4.964199 3.773397 3.473135 2.060281 3.652711 5.022119 4.851180 5.082628 1.976824 3.488610 3.518153 4.379770 3.620729 3.876738 2.474052 3.676640 3.432870 0.000000 4.368991 2.986861 3.292494 3.550533 2.232470 4.548508 4.314005 2.600264 3.281249 5.046360 4.080364 2.808521 3.518910 1.101382 5.295430 5.139346 4.562325 5.197685 4.814576 4.199992 2.306659 3.598754 2.187619 4.218249 2.492993 3.592873 5.538286 5.691389 5.352027 3.566836 4.727192 4.890780 3.869467 3.047126 2.694629 3.703504 4.379485 3.923371 1.783566 0.000000 4.679203 3.644614 4.462260 4.256025 2.180140 5.858262 5.202416 4.156029 4.392388 5.798948 4.188161 2.636758 2.698857 1.107447 6.400517 6.542905 5.997023 5.962699 5.892326 4.784057 4.037953 5.188444 3.568370 5.173009 3.611026 5.003857 6.111221 6.327299 6.377275 3.396741 4.573619 5.087906 3.632613 2.285970 3.057727 2.740199 3.775308 2.729080 1.773789 1.781290 0.000000 0.990469 2.030305 2.674369 3.316785 2.606056 3.560659 2.436594 4.022115 4.642427 3.693919 3.936814 2.790025 2.910363 4.130339 3.288279 4.242436 4.360368 2.191291 3.530376 2.369564 4.636926 4.726990 4.173340 5.470427 4.989910 4.889533 3.120756 4.615505 4.203512 4.388843 3.553338 4.893995 2.270475 3.733566 3.304099 3.821702 2.363886 3.473871 4.628208 4.559790 4.745714 0.000000 C13H28O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.13849999999996 AuxInfo=1/0/N:6,7,8,9,10,11,12,13,14,3,4,5,2,1/E:(1,2,3,4,5,6,7,8,9)(10,11,12)/rA:42OCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7246611 0.7182511 0.5331398 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= 9870 NPrTT= 47964 LenC2= 9599 LenP2D= 32195. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 2.30D-03 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 195 195 195 195 195 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -586.046023614361 -586.181684466638 -0.135660852277 -586.520004747542 -0.338320280904 -586.524433279513 -0.004428531971 -586.529984470343 -0.005551190831 -586.530179006589 -0.000194536246 -586.530183508559 -0.000004501970 -586.530224271369 -0.000040762811 -586.530224957356 -0.000000685986 -586.530224911991 0.000000045365 -586.530225049396 -0.000000137405 -586.530225050566 -0.000000001170 -586.530225050871 -0.000000000305 -586.530225050860 0.000000000011 -586.530225050896 -0.000000000036 -586.530225051 15 5.832102412017e+02 -3.576483599899e+03 1.299536831455e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=190329629. IVT= 136570 IEndB= 136570 NGot= 939524096 MDV= 753017056 LenX= 753017056 LenY= 752978199 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= 19306 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= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 939523476 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=190205066. 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 7.92D-15 1.00D-09 XBig12= 1.32D+02 2.32D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 7.92D-15 1.00D-09 XBig12= 9.21D+00 3.08D-01. 126 vectors produced by pass 2 Test12= 7.92D-15 1.00D-09 XBig12= 8.04D-03 6.58D-03. 126 vectors produced by pass 3 Test12= 7.92D-15 1.00D-09 XBig12= 1.62D-06 1.02D-04. 45 vectors produced by pass 4 Test12= 7.92D-15 1.00D-09 XBig12= 6.03D-11 5.55D-07. 3 vectors produced by pass 5 Test12= 7.92D-15 1.00D-09 XBig12= 2.99D-15 3.15D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 552 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 144.53 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 150.876 -0.379 151.447 -0.162 0.672 131.264 235.799 -1.209 239.402 0.034 0.363 230.457 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3368.700S 2017-07-17T20:42:14.000+02:00 -18.74631 -9.95976 -9.91753 -9.91609 -9.91016 -9.88261 -9.87755 -9.87727 -9.87634 -9.87240 -9.87065 -9.86769 -9.86590 -9.85771 -0.91543 -0.74109 -0.71750 -0.71233 -0.61942 -0.61249 -0.60725 -0.60644 -0.59997 -0.59372 -0.58524 -0.49063 -0.48939 -0.45813 -0.43707 -0.41171 -0.40481 -0.39209 -0.38910 -0.38187 -0.36362 -0.36277 -0.36234 -0.34499 -0.33758 -0.33598 -0.32640 -0.32329 -0.32218 -0.31390 -0.31012 -0.30640 -0.30078 -0.29971 -0.29413 -0.28982 -0.27822 -0.26962 -0.26445 -0.26022 -0.25006 -0.23900 -0.20413 0.04272 0.07314 0.08654 0.09363 0.09838 0.09897 0.10156 0.10848 0.11243 0.12207 0.12276 0.12615 0.12783 0.13338 0.13690 0.14381 0.14953 0.15495 0.15564 0.16167 0.16734 0.17440 0.17691 0.18002 0.18662 0.19064 0.20238 0.20982 0.21529 0.21754 0.22113 0.22731 0.23298 0.24381 0.24918 0.25610 0.26193 0.26741 0.27667 0.28429 0.29325 0.29462 0.29695 0.30223 0.31993 0.32746 0.32995 0.33865 0.35335 0.35715 0.37324 0.37839 0.38498 0.38897 0.39388 0.40233 0.40779 0.41095 0.41535 0.42757 0.43290 0.43815 0.44207 0.46184 0.46981 0.49276 0.51442 0.52107 0.53088 0.55013 0.56266 0.57695 0.59149 0.60624 0.61511 0.62726 0.64726 0.74658 0.78132 0.79270 0.82230 0.84500 0.88245 0.89600 0.91480 0.92380 0.95828 0.98881 0.99160 1.00565 1.01469 1.02629 1.03954 1.05137 1.05448 1.07601 1.09288 1.10121 1.11035 1.13424 1.14961 1.15048 1.16344 1.18157 1.18399 1.20795 1.21667 1.21859 1.23048 1.24087 1.25067 1.25671 1.27192 1.27590 1.28279 1.30181 1.31656 1.33186 1.35640 1.40308 1.41113 1.44540 1.48318 1.50024 1.80455 22.47313 22.56756 22.57989 22.63933 22.64215 22.65170 22.65797 22.67366 22.68656 22.69334 22.71074 22.73253 22.73664 41.57849 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.485806 0.298047 0.248714 0.245520 0.238263 -0.747026 -0.827445 -0.759398 -0.764955 -0.763028 -0.738020 -0.785744 -0.755253 -0.767867 0.247772 0.199232 0.207920 0.227774 0.221825 0.263002 0.246438 0.206194 0.210178 0.208892 0.237329 0.214164 0.271364 0.192918 0.230819 0.199809 0.243700 0.200976 0.198634 0.217263 0.225037 0.227616 0.242815 0.209888 0.218509 0.245360 0.206210 0.342362 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 O C C C C C C C C C C C C C -0.143444 0.298047 0.248714 0.245520 0.238263 -0.092103 -0.114845 -0.096588 -0.104570 -0.067927 -0.093535 -0.144810 -0.074934 -0.097788 0.00000 6.84858817e-02 -5.52805770e-01 2.89983729e-01 1.50875650e+02 -3.78860247e-01 1.51446702e+02 -1.62276405e-01 6.71660628e-01 1.31263866e+02 -23.1947 -19.1641 0.0002 0.0005 0.0006 5.7441 98.7964 122.1143 128.6076 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 98.6660 122.0866 128.5526 168.2389 173.9847 188.9823 211.6854 221.1122 242.7469 251.0923 256.5217 276.8844 290.0351 303.0444 303.6105 317.8226 326.7157 335.1739 355.6078 362.1518 365.7571 373.3400 390.1394 395.6764 418.8437 424.1022 428.1368 454.4014 464.1636 470.7873 548.4612 555.8067 561.6066 601.0349 766.9541 777.5407 819.3316 862.0458 875.4741 907.7525 912.4537 920.1433 923.9556 925.1896 928.1328 944.1541 945.4803 948.6904 957.3965 1009.6308 1018.5655 1021.8609 1028.6698 1037.5936 1043.5581 1165.6499 1176.3672 1189.5871 1194.5908 1198.8742 1205.4308 1207.9334 1213.6274 1225.4942 1260.1196 1365.4510 1370.1782 1372.9891 1378.2732 1381.0923 1382.5950 1400.8733 1402.7072 1415.7083 1456.1430 1458.2421 1463.6198 1465.7047 1470.8373 1472.8438 1476.8676 1480.3820 1484.7628 1490.2791 1493.6616 1498.6946 1503.8425 1505.1112 1510.6112 1515.6435 1526.1341 1528.1503 2971.4361 2982.8131 2985.1265 2986.6367 2988.6242 2990.2859 2991.0816 2992.4359 2999.2618 3048.5649 3061.4345 3067.3575 3071.4168 3073.7261 3075.8827 3079.6317 3081.8054 3089.7122 3103.6359 3109.7146 3114.4663 3117.5808 3118.0626 3121.7170 3124.8545 3134.1263 3147.8957 3560.2472 1.8076 2.1736 1.5245 1.3833 1.2988 1.5103 1.2886 1.3925 1.9241 1.8462 2.0152 2.4958 1.4816 2.6564 2.6653 2.0875 2.5053 2.6385 1.7981 2.3641 1.2450 2.4192 1.4818 1.4808 1.2030 2.1337 2.2121 2.1400 2.1648 2.3841 3.3292 2.6169 2.2736 2.3898 3.4809 3.5418 2.6127 2.7089 3.3549 2.0748 1.6132 1.9733 1.7951 1.6286 1.6717 1.2414 2.5217 1.2256 1.2355 1.3711 1.3400 1.3377 1.3502 1.4307 1.5113 2.3460 1.9262 2.2761 2.6499 2.4340 2.2191 2.8452 2.9993 3.2061 1.6519 1.1906 1.1821 1.1862 1.1826 1.1757 1.1710 1.1890 1.1824 1.1811 1.0542 1.0538 1.0548 1.0475 1.0525 1.0494 1.0528 1.0514 1.0517 1.0519 1.0525 1.0523 1.0516 1.0481 1.0562 1.0532 1.0509 1.0505 1.0404 1.0407 1.0410 1.0423 1.0405 1.0414 1.0412 1.0414 1.0411 1.0964 1.0975 1.0937 1.0943 1.0931 1.0928 1.0907 1.0907 1.0908 1.0989 1.0987 1.0964 1.0998 1.0972 1.0997 1.0971 1.0991 1.0905 1.0650 0.0104 0.0191 0.0148 0.0231 0.0232 0.0318 0.0340 0.0401 0.0668 0.0686 0.0781 0.1127 0.0734 0.1437 0.1448 0.1242 0.1576 0.1746 0.1340 0.1827 0.0981 0.1987 0.1329 0.1366 0.1243 0.2261 0.2389 0.2603 0.2748 0.3113 0.5900 0.4763 0.4225 0.5086 1.2064 1.2616 1.0334 1.1861 1.5150 1.0073 0.7913 0.9843 0.9029 0.8214 0.8485 0.6520 1.3281 0.6499 0.6672 0.8235 0.8191 0.8230 0.8418 0.9075 0.9697 1.8781 1.5705 1.8977 2.2280 2.0612 1.8998 2.4460 2.6028 2.8369 1.5455 1.3078 1.3076 1.3175 1.3236 1.3212 1.3189 1.3747 1.3707 1.3948 1.3170 1.3203 1.3313 1.3258 1.3416 1.3412 1.3529 1.3576 1.3660 1.3765 1.3835 1.3925 1.4012 1.3990 1.4200 1.4254 1.4421 1.4454 5.4122 5.4554 5.4653 5.4779 5.4759 5.4864 5.4881 5.4943 5.5180 6.0034 6.0605 6.0626 6.0824 6.0845 6.0913 6.0948 6.1033 6.1350 6.2365 6.2600 6.2661 6.2979 6.2850 6.3141 6.3120 6.3612 6.3667 7.9538 0.0982 0.2628 0.2288 1.1809 0.1993 1.6536 0.0901 0.9499 1.7316 0.4519 0.2719 0.3294 1.7735 4.4152 1.7152 13.1135 0.5423 23.0860 5.8364 36.4112 0.7409 9.9315 17.3966 37.2920 1.5222 5.2493 1.3192 0.7109 3.2567 13.5786 2.3798 0.5855 0.6481 0.7367 5.9046 0.1990 0.1767 28.4210 26.5067 1.2148 4.4451 2.3450 3.4622 11.3655 4.7162 3.7190 45.4987 2.1802 1.2326 0.1409 1.1437 1.9604 3.6360 9.9670 12.3027 0.7961 45.9984 21.9509 2.7657 11.4917 0.6051 10.6926 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