Gaussian 09 GINC-KIMIK2030 CBGUSER 000290087 EM64L-G09RevD.01 12-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 264.19079999999985 0 1 AuxInfo=1/0/N:19,20,21,14,13,7,18,10,6,11,15,16,12,9,8,5,17,4,1,2,3/CRV:4.3,5.3,7.3,11.3,12.3,13.3,14.3,15.3,17.3,20.1/rA:43OO1OCCCCC3C3CCC3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s4;s5;s6;s1s4;s9s10;s7s8;s9;s12;s2s8;s3s15;s14s17;s15;s16;s3;s5;s6;s6;s7;s7;s10;s10;s11;s11;s13;s14;s18;s1;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13715.inp" -scrdir="/scratch/" chk=000290087.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000290087 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 16 16 16 12 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 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 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 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 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 R42 R43 R44 R45 1 1 2 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 12 13 14 14 15 15 16 17 18 19 19 19 20 20 20 21 21 21 11 34 16 17 21 5 6 8 11 7 9 22 10 23 24 13 25 26 13 16 12 14 12 27 28 29 30 15 31 18 32 17 19 20 18 33 35 36 37 38 39 40 41 42 43 1.4356 0.9773 1.2148 1.3836 1.4466 1.5684 1.5381 1.5322 1.5449 1.5571 1.5056 1.1253 1.5281 1.1099 1.1089 1.5007 1.103 1.1085 1.3439 1.4808 1.4135 1.3999 1.5039 1.1112 1.1109 1.1068 1.106 1.4042 1.0803 1.3972 1.0897 1.4175 1.4941 1.5048 1.396 1.0839 1.0985 1.0986 1.1022 1.0974 1.1014 1.0962 1.0976 1.0936 1.0938 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A80 A81 A82 A83 11 17 5 5 5 6 6 8 4 4 4 7 7 9 4 4 4 10 10 23 5 5 5 13 13 25 4 4 13 5 5 12 6 6 6 12 12 27 1 1 1 4 4 29 9 9 10 7 7 8 9 9 18 12 12 17 2 2 8 3 3 15 14 14 17 15 15 15 35 35 36 16 16 16 38 38 39 3 3 3 41 41 42 1 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 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 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 34 21 6 8 11 8 11 11 7 9 22 9 22 22 10 23 24 23 24 24 13 25 26 25 26 26 13 16 16 12 14 14 12 27 28 27 28 28 4 29 30 29 30 30 10 15 15 8 31 31 18 32 32 17 19 19 8 20 20 15 18 18 17 33 33 35 36 37 36 37 37 38 39 40 39 40 40 41 42 43 42 43 43 110.1015 117.7125 112.369 103.7106 110.5265 108.7033 109.9222 111.4759 105.1076 116.2641 106.9963 112.5148 108.2827 107.3353 112.0055 109.728 109.256 110.6609 109.2996 105.6854 104.9764 111.6084 111.1858 112.3422 110.4784 106.3489 111.615 120.9047 127.4081 122.7881 117.6905 119.4864 112.1839 110.7323 108.7576 108.7759 110.8582 105.3185 111.6732 109.2515 102.5768 111.4483 111.669 109.8628 120.0382 120.3319 119.6189 112.432 120.1479 127.4166 121.3933 119.8974 118.7083 118.3929 122.1824 119.4227 122.1896 120.8528 116.9575 113.3818 124.701 121.9172 118.4726 119.8121 121.7139 111.6306 111.2049 111.8353 108.1033 106.9242 106.8949 111.606 110.7155 112.278 106.9058 107.7616 107.3161 101.7391 110.4095 110.4043 110.9793 110.9485 111.923 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D121 34 34 34 21 21 17 17 17 6 6 6 8 8 8 11 11 11 5 5 5 8 8 8 11 11 11 5 5 6 6 11 11 5 5 5 6 6 6 8 8 8 4 4 4 9 9 9 22 22 22 4 4 7 7 22 22 4 4 4 23 23 23 24 24 24 5 5 25 25 26 26 4 4 16 16 4 4 13 13 5 5 14 14 5 5 12 12 6 6 27 27 28 28 9 9 10 10 9 9 32 32 12 12 19 19 12 12 12 17 17 17 2 2 2 8 8 8 3 3 15 15 1 1 1 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 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 14 14 14 14 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 11 11 11 17 17 21 21 21 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 13 16 16 16 16 12 12 12 12 14 14 14 14 12 12 12 12 12 12 15 15 15 15 18 18 18 18 17 17 17 17 19 19 19 19 19 19 20 20 20 20 20 20 18 18 18 18 4 29 30 15 18 41 42 43 7 9 22 7 9 22 7 9 22 10 23 24 10 23 24 10 23 24 13 16 13 16 13 16 1 29 30 1 29 30 1 29 30 13 25 26 13 25 26 13 25 26 12 14 12 14 12 14 12 27 28 12 27 28 12 27 28 8 31 8 31 8 31 7 31 7 31 2 20 2 20 10 15 10 15 18 32 18 32 9 15 9 15 9 15 17 19 17 19 17 33 17 33 3 18 3 18 35 36 37 35 36 37 38 39 40 38 39 40 14 33 14 33 -61.812 61.9384 178.4679 179.3203 -0.6202 -179.6898 62.4385 -61.8559 -103.1589 21.9761 141.8616 14.0562 139.1912 -100.9232 133.643 -101.222 18.6636 -51.6548 -174.968 69.5958 -165.8544 70.8324 -44.6039 71.8814 -51.4318 -166.8681 -9.6288 173.2395 110.1179 -67.0137 -128.5651 54.3033 -50.006 -172.5077 64.2005 -174.6125 62.8858 -60.406 64.7825 -57.7191 178.9891 -13.8296 -135.7815 105.6484 -141.2799 96.7682 -21.8019 100.2536 -21.6983 -140.2684 4.6475 -177.5176 125.9235 -56.2416 -115.0551 62.7797 55.2468 -66.4894 178.2418 178.0326 56.2964 -58.9724 -65.9786 172.2852 57.0164 8.5482 -172.0878 130.021 -50.615 -111.4014 67.9626 0.7706 -178.5369 177.672 -1.6355 6.4873 -173.39 -170.1551 9.9677 -1.3176 177.4722 -179.1152 -0.3253 -178.303 1.3207 -0.394 179.2297 -28.6657 152.5358 94.1822 -84.6162 -150.4684 30.7331 0.7435 -178.7376 179.5384 0.0573 0.6575 -179.7761 -178.9705 0.5959 179.5805 -0.4772 -0.9237 179.0186 -56.1135 64.71 -175.8659 124.4106 -114.7659 4.6582 114.2483 -4.71 -124.6318 -65.8728 175.169 55.2472 179.7196 0.1618 -0.216 -179.7738 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 258 258 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 43 43 43 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= 14535 NPrTT= 73660 LenC2= 12882 LenP2D= 41358. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 2.92D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 258 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00241 0.00338 0.00637 0.00713 0.00745 0.00778 0.01051 0.01075 0.01120 0.01344 0.01463 0.01470 0.01608 0.01682 0.01785 0.01904 0.01964 0.02005 0.02107 0.02114 0.02134 0.02642 0.03270 0.03712 0.03966 0.04052 0.04824 0.04901 0.04961 0.05184 0.05395 0.05678 0.05803 0.05854 0.06580 0.07125 0.07244 0.07271 0.07283 0.07434 0.08136 0.08228 0.08495 0.09562 0.09610 0.09942 0.10596 0.10870 0.11873 0.12017 0.14139 0.14389 0.14532 0.15894 0.15996 0.15999 0.16000 0.16001 0.16001 0.16006 0.16044 0.16110 0.16271 0.16358 0.17078 0.18457 0.21006 0.22205 0.22285 0.22573 0.24042 0.24553 0.24746 0.24976 0.25114 0.25341 0.25931 0.26158 0.27070 0.27581 0.28219 0.28720 0.29245 0.30938 0.31048 0.31186 0.31680 0.32023 0.32458 0.32528 0.32628 0.32714 0.32760 0.32863 0.32945 0.33282 0.33358 0.33457 0.33549 0.33826 0.33843 0.33894 0.33972 0.34003 0.34160 0.34393 0.34592 0.34878 0.35577 0.36048 0.38566 0.39581 0.40005 0.41946 0.42768 0.44023 0.45698 0.46020 0.46590 0.48782 0.52096 0.52792 0.83506 RFO step: Lambda=-1.26324194D-07. 1 2 0.00085795 0.00000061 0.00000042 0.00000021 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 R42 R43 R44 R45 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 A80 A81 A82 A83 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 D121 2.76117 1.88284 2.41274 2.66685 2.76345 2.95704 2.94603 2.91990 2.93881 2.96257 2.87987 2.09757 2.91672 2.09283 2.09307 2.85834 2.08977 2.09919 2.58962 2.80383 2.69560 2.67092 2.88343 2.09811 2.09098 2.09659 2.08709 2.69243 2.07098 2.66081 2.07342 2.69024 2.86982 2.88097 2.67437 2.06683 2.09373 2.08978 2.07816 2.08907 2.08001 2.08903 2.07921 2.09351 2.09331 1.83933 2.05307 1.90629 1.77533 1.94491 1.89394 1.91511 2.02185 1.82707 2.00900 1.85332 2.00310 1.86101 1.89930 1.95653 1.91522 1.90139 1.91649 1.90329 1.86873 1.79333 1.97248 1.94243 1.97258 1.92949 1.85561 1.92734 2.18580 2.16980 2.14236 2.06830 2.07246 1.97792 1.91651 1.90111 1.90595 1.91801 1.83923 1.97600 1.93025 1.83569 1.91450 1.90509 1.89950 2.10185 2.10455 2.07644 1.95560 2.14412 2.18345 2.12484 2.07959 2.07870 2.07560 2.11695 2.09061 2.11002 2.08910 2.08403 2.02076 2.15147 2.11093 2.07782 2.08918 2.11611 1.94511 1.94278 1.93095 1.86714 1.88150 1.89376 1.93118 1.90544 1.94087 1.90989 1.87243 1.90352 1.83488 1.94564 1.94511 1.91296 1.91383 1.91003 -1.37701 0.77961 2.82757 3.11664 -0.01866 -3.13206 1.07979 -1.05996 -1.50879 0.70686 2.80938 0.49081 2.70646 -1.47421 2.65566 -1.41188 0.69064 -1.04171 3.10710 1.06637 -2.96326 1.18555 -0.85518 1.09500 -1.03937 -3.08010 -0.35784 2.80685 1.65088 -1.46762 -2.46985 0.69483 -1.31435 2.80359 0.72383 2.85523 0.68999 -1.38977 0.70383 -1.46141 2.74201 -0.45801 -2.58946 1.60716 -2.67730 1.47444 -0.61212 1.50152 -0.62993 -2.71649 -0.21450 2.91477 1.90842 -1.24550 -2.29163 0.83764 0.85985 -1.27667 3.00061 2.99350 0.85698 -1.14892 -1.24713 2.89953 0.89363 0.24938 -2.88735 2.38077 -0.75597 -1.82487 1.32158 0.07036 -3.07623 -3.09407 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0.00004 0.00004 0.00004 0.00002 -0.00007 0.00001 0.00006 0.00012 -0.00014 0.00004 -0.00014 -0.00003 -0.00001 0.00017 0.00007 -0.00007 0.00011 -0.00006 -0.00009 -0.00003 0.00005 0.00002 -0.00004 0.00003 0.00007 -0.00020 0.00017 -0.00002 -0.00004 -0.00008 0.00012 0.00000 0.00003 -0.00003 0.00009 0.00015 -0.00015 -0.00004 -0.00003 -0.00002 -0.00005 0.00008 0.00016 -0.00017 0.00011 -0.00012 0.00001 0.00003 -0.00004 0.00000 -0.00003 0.00004 0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00009 -0.00008 0.00001 0.00005 -0.00006 0.00003 -0.00004 0.00000 0.00003 0.00005 -0.00001 -0.00011 0.00005 -0.00001 -0.00005 0.00003 -0.00002 -0.00008 0.00008 0.00004 0.00001 0.00001 0.00004 0.00000 -0.00002 -0.00005 0.00062 0.00042 0.00041 0.00012 0.00014 -0.00018 -0.00020 -0.00017 0.00011 0.00020 0.00010 0.00022 0.00031 0.00020 0.00030 0.00039 0.00029 0.00007 0.00008 0.00014 0.00003 0.00004 0.00010 0.00000 0.00001 0.00007 0.00030 0.00051 0.00027 0.00047 0.00020 0.00041 0.00079 0.00085 0.00103 0.00094 0.00100 0.00118 0.00087 0.00093 0.00112 -0.00060 -0.00035 -0.00039 -0.00057 -0.00032 -0.00036 -0.00064 -0.00039 -0.00043 -0.00025 -0.00054 -0.00032 -0.00061 -0.00018 -0.00046 -0.00030 -0.00042 -0.00040 -0.00032 -0.00044 -0.00042 -0.00029 -0.00041 -0.00039 0.00086 0.00012 0.00076 0.00002 0.00072 -0.00002 -0.00074 0.00002 -0.00095 -0.00019 0.00131 0.00160 0.00155 0.00184 -0.00004 -0.00018 0.00024 0.00011 0.00019 0.00013 -0.00008 -0.00015 0.00035 0.00048 0.00057 0.00070 0.00051 0.00064 -0.00009 -0.00007 -0.00022 -0.00020 0.00003 -0.00006 0.00010 0.00001 0.00006 0.00004 0.00004 0.00002 0.00081 0.00072 0.00073 0.00083 0.00074 0.00075 -0.00045 -0.00035 -0.00040 -0.00074 -0.00063 -0.00068 -0.00004 0.00005 -0.00001 0.00008 2.76132 1.88287 2.41263 2.66688 2.76347 2.95718 2.94598 2.91995 2.93871 2.96255 2.87990 2.09754 2.91670 2.09284 2.09306 2.85831 2.08977 2.09921 2.58966 2.80398 2.69559 2.67095 2.88339 2.09814 2.09101 2.09662 2.08710 2.69244 2.07102 2.66082 2.07343 2.69025 2.86983 2.88106 2.67443 2.06685 2.09375 2.08982 2.07817 2.08910 2.08001 2.08903 2.07921 2.09356 2.09335 1.83937 2.05308 1.90621 1.77534 1.94497 1.89406 1.91496 2.02190 1.82693 2.00897 1.85331 2.00326 1.86107 1.89923 1.95664 1.91516 1.90130 1.91646 1.90333 1.86875 1.79329 1.97251 1.94250 1.97238 1.92966 1.85559 1.92729 2.18572 2.16992 2.14236 2.06833 2.07243 1.97800 1.91666 1.90096 1.90591 1.91798 1.83921 1.97595 1.93033 1.83586 1.91433 1.90520 1.89938 2.10186 2.10458 2.07639 1.95560 2.14408 2.18349 2.12485 2.07960 2.07870 2.07562 2.11694 2.09060 2.11001 2.08920 2.08395 2.02077 2.15152 2.11088 2.07785 2.08914 2.11611 1.94514 1.94283 1.93094 1.86703 1.88155 1.89375 1.93113 1.90547 1.94085 1.90981 1.87251 1.90356 1.83490 1.94565 1.94515 1.91296 1.91381 1.90998 -1.37639 0.78003 2.82797 3.11675 -0.01851 -3.13224 1.07959 -1.06014 -1.50868 0.70706 2.80947 0.49103 2.70677 -1.47400 2.65596 -1.41149 0.69093 -1.04164 3.10717 1.06651 -2.96323 1.18559 -0.85507 1.09500 -1.03936 -3.08003 -0.35754 2.80736 1.65115 -1.46714 -2.46965 0.69524 -1.31357 2.80444 0.72486 2.85617 0.69099 -1.38859 0.70470 -1.46048 2.74313 -0.45861 -2.58981 1.60677 -2.67787 1.47412 -0.61248 1.50088 -0.63032 -2.71692 -0.21475 2.91423 1.90810 -1.24611 -2.29180 0.83717 0.85955 -1.27709 3.00022 2.99318 0.85654 -1.14934 -1.24742 2.89912 0.89324 0.25024 -2.88723 2.38153 -0.75594 -1.82416 1.32156 0.06962 -3.07621 -3.09502 0.04234 -0.39707 2.75216 2.77097 -0.36299 0.01353 3.12622 -3.11541 -0.00273 -3.14131 -0.00999 -0.01182 3.11950 -0.33524 2.83480 1.80736 -1.30578 -2.46645 0.70359 0.01544 -3.11817 3.12854 -0.00507 0.01311 3.14152 -3.11821 0.01020 3.13354 -0.01421 -0.01591 3.11952 -1.18544 0.89742 3.00451 1.96420 -2.23613 -0.12903 2.05691 -0.04592 -2.14709 -1.09223 3.08813 0.98696 3.13515 0.00695 0.00019 -3.12801 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000078 0.000015 0.004705 0.000858 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.512834e-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 R41 R42 R43 R44 R45 1 1 2 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 12 13 14 14 15 15 16 17 18 19 19 19 20 20 20 21 21 21 11 34 16 17 21 5 6 8 11 7 9 22 10 23 24 13 25 26 13 16 12 14 12 27 28 29 30 15 31 18 32 17 19 20 18 33 35 36 37 38 39 40 41 42 43 1.4611 0.9964 1.2768 1.4112 1.4624 1.5648 1.559 1.5451 1.5551 1.5677 1.524 1.11 1.5435 1.1075 1.1076 1.5126 1.1059 1.1108 1.3704 1.4837 1.4265 1.4134 1.5258 1.1103 1.1065 1.1095 1.1044 1.4248 1.0959 1.408 1.0972 1.4236 1.5186 1.5245 1.4152 1.0937 1.108 1.1059 1.0997 1.1055 1.1007 1.1055 1.1003 1.1078 1.1077 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 A80 A81 A82 A83 11 17 5 5 5 6 6 8 4 4 4 7 7 9 4 4 4 10 10 23 5 5 5 13 13 25 4 4 13 5 5 12 6 6 6 12 12 27 1 1 1 4 4 29 9 9 10 7 7 8 9 9 18 12 12 17 2 2 8 3 3 15 14 14 17 15 15 15 35 35 36 16 16 16 38 38 39 3 3 3 41 41 42 1 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 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 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 34 21 6 8 11 8 11 11 7 9 22 9 22 22 10 23 24 23 24 24 13 25 26 25 26 26 13 16 16 12 14 14 12 27 28 27 28 28 4 29 30 29 30 30 10 15 15 8 31 31 18 32 32 17 19 19 8 20 20 15 18 18 17 33 33 35 36 37 36 37 37 38 39 40 39 40 40 41 42 43 42 43 43 105.3859 117.632 109.2222 101.7187 111.4354 108.5149 109.7275 115.8438 104.6834 115.107 106.1871 114.7689 106.6278 108.8218 112.1009 109.7341 108.9413 109.807 109.0502 107.0705 102.7502 113.015 111.2929 113.0203 110.5515 106.3187 110.4282 125.237 124.3206 122.7479 118.5049 118.7435 113.3263 109.8078 108.9259 109.203 109.894 105.3799 113.2162 110.5952 105.1774 109.6927 109.1535 108.8332 120.4271 120.5817 118.971 112.0478 122.8489 125.1026 121.7446 119.152 119.1009 118.923 121.2924 119.7831 120.8954 119.6969 119.4063 115.7811 123.2703 120.9476 119.0502 119.7014 121.244 111.4466 111.3131 110.6355 106.9794 107.802 108.5042 110.6485 109.1735 111.2039 109.4285 107.2823 109.0638 105.1311 111.477 111.4465 109.6045 109.6544 109.4365 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D120 34 34 34 21 21 17 17 17 6 6 6 8 8 8 11 11 11 5 5 5 8 8 8 11 11 11 5 5 6 6 11 11 5 5 5 6 6 6 8 8 8 4 4 4 9 9 9 22 22 22 4 4 7 7 22 22 4 4 4 23 23 23 24 24 24 5 5 25 25 26 26 4 4 16 16 4 4 13 13 5 5 14 14 5 5 12 12 6 6 27 27 28 28 9 9 10 10 9 9 32 32 12 12 19 19 12 12 12 17 17 17 2 2 2 8 8 8 3 3 15 1 1 1 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 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 14 14 14 14 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 11 11 11 17 17 21 21 21 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 13 16 16 16 16 12 12 12 12 14 14 14 14 12 12 12 12 12 12 15 15 15 15 18 18 18 18 17 17 17 17 19 19 19 19 19 19 20 20 20 20 20 20 18 18 18 4 29 30 15 18 41 42 43 7 9 22 7 9 22 7 9 22 10 23 24 10 23 24 10 23 24 13 16 13 16 13 16 1 29 30 1 29 30 1 29 30 13 25 26 13 25 26 13 25 26 12 14 12 14 12 14 12 27 28 12 27 28 12 27 28 8 31 8 31 8 31 7 31 7 31 2 20 2 20 10 15 10 15 18 32 18 32 9 15 9 15 9 15 17 19 17 19 17 33 17 33 3 18 3 18 35 36 37 35 36 37 38 39 40 38 39 40 14 33 14 -78.8967 44.6685 162.0076 178.5701 -1.069 -179.4538 61.8674 -60.7313 -86.4474 40.4999 160.9654 28.1214 155.0687 -84.4659 152.1578 -80.8949 39.5706 -59.6858 178.0236 61.0986 -169.7824 67.927 -48.9981 62.739 -59.5516 -176.4767 -20.5026 160.8205 94.5885 -84.0883 -141.5121 39.8111 -75.3069 160.6337 41.4723 163.5929 39.5334 -79.628 40.3266 -83.7328 157.1058 -26.2423 -148.3652 92.0836 -153.3978 84.4793 -35.0719 86.0307 -36.0923 -155.6435 -12.2898 167.0037 109.3444 -71.3621 -131.3005 47.993 49.2659 -73.1479 171.9225 171.515 49.1012 -65.8284 -71.4554 166.1308 51.2012 14.2885 -165.433 136.4079 -43.3137 -104.5575 75.7209 4.0311 -176.2549 -177.2774 2.4366 -22.8255 157.5957 158.6758 -20.903 0.7779 179.1293 -178.514 -0.1626 -179.9952 -0.5799 -0.6729 178.7424 -19.2275 162.3948 103.5216 -74.8562 -141.3463 40.276 0.8896 -178.6544 179.2647 -0.2793 0.7495 179.9992 -178.6661 0.5837 179.5353 -0.8165 -0.9137 178.7345 -67.9669 51.3769 172.1042 112.493 -128.1632 -7.436 117.8781 -2.6112 -122.9964 -62.538 176.9728 56.5876 179.6327 0.395 0.0116 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 264.19079999999985 AuxInfo=1/0/N:19,20,21,14,13,7,18,10,6,11,15,16,12,9,8,5,17,4,1,2,3/CRV:4.3,5.3,7.3,11.3,12.3,13.3,14.3,15.3,17.3,20.1/rA:43OO1OCCCCC3C3CCC3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s4;s5;s6;s1s4;s9s10;s7s8;s9;s12;s2s8;s3s15;s14s17;s15;s16;s3;s5;s6;s6;s7;s7;s10;s10;s11;s11;s13;s14;s18;s1;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.846713 0.000000 7.893132 9.154678 0.000000 2.467020 2.931969 6.543600 0.000000 2.882612 4.417123 5.676187 1.568362 0.000000 3.803759 3.114662 6.072799 1.538102 2.581011 0.000000 3.791871 4.709784 6.448116 2.481368 1.557072 3.436229 0.000000 3.023433 2.363310 7.733499 1.532239 2.438580 2.494990 2.365890 0.000000 4.056088 5.484390 4.171418 2.610784 1.505551 2.869902 2.546859 3.718786 0.000000 4.375745 4.499931 4.853848 2.542099 2.981947 1.528118 4.171280 3.856410 2.527388 0.000000 1.435642 3.047817 7.225093 1.544947 2.558485 2.524288 3.699347 2.543216 3.519150 3.129128 0.000000 4.657635 5.539093 3.635305 2.974868 2.563079 2.516397 3.702369 4.272316 1.413463 1.503885 3.747364 0.000000 3.696898 3.609543 7.670421 2.381400 2.425740 3.359883 1.500684 1.343944 3.679618 4.547641 3.548370 4.553894 0.000000 4.986248 6.776695 3.703778 3.888586 2.486998 4.245933 3.033007 4.808869 1.399889 3.808575 4.730404 2.430116 4.447139 0.000000 5.937794 6.863013 2.340993 4.378605 3.842757 3.775872 4.858052 5.650726 2.444200 2.514083 5.064940 1.404150 5.841236 2.811637 0.000000 3.651691 1.214798 8.968235 2.621331 3.857556 3.170664 3.807775 1.480831 5.079354 4.654863 3.117726 5.409724 2.533188 6.248197 6.776697 0.000000 6.589022 7.922441 1.383622 5.225046 4.295863 4.898352 5.095402 6.398586 2.792160 3.805912 5.958176 2.423569 6.322969 2.400165 1.417458 7.673772 0.000000 6.204224 7.903051 2.462233 5.049851 3.791023 5.105859 4.357493 6.066209 2.439160 4.327515 5.840044 2.823690 5.750430 1.397183 2.459769 7.465411 1.396032 0.000000 6.897353 7.407904 2.700792 5.305706 5.099857 4.369697 6.164341 6.600796 3.829098 2.943507 5.849419 2.537471 6.975460 4.305018 1.494098 7.529986 2.514412 3.811923 0.000000 4.710134 2.369647 10.185449 3.966536 4.949566 4.573327 4.483641 2.545145 6.245823 6.081208 4.480786 6.725052 2.999213 7.274438 8.079162 1.504828 8.876124 8.539976 8.892695 0.000000 8.812534 10.335641 1.446618 7.610712 6.542087 7.304677 7.144791 8.723284 5.078163 6.176060 8.309975 4.843062 8.487596 4.249565 3.677453 10.042140 2.422544 2.854232 4.143675 11.181134 0.000000 2.297384 4.869029 6.079171 2.181278 1.125341 3.428242 2.188661 3.015120 2.131369 3.684766 2.500006 3.231081 3.012519 2.771157 4.406724 4.337436 4.721272 4.079747 5.682451 5.375215 6.839618 0.000000 4.070797 2.497029 6.968292 2.179520 3.537286 1.109950 4.334707 2.825238 3.948563 2.182669 2.694219 3.478037 3.944394 5.337165 4.640868 2.954414 5.866607 6.172058 4.978312 4.382698 8.260522 4.257326 0.000000 4.622603 3.451311 6.090639 2.172647 2.897261 1.108899 3.291392 2.602981 3.082432 2.164465 3.474663 2.812769 3.167764 4.314636 3.935533 3.293465 4.951835 5.125122 4.549472 4.485179 7.272424 3.932776 1.768379 0.000000 4.035776 5.528786 6.843544 3.346114 2.214956 4.462346 1.103002 3.183164 3.126111 5.088102 4.302435 4.452092 2.174193 3.206359 5.505162 4.561838 5.511989 4.539519 6.902271 5.053226 7.356278 2.349966 5.350610 4.388496 0.000000 4.807799 5.294927 5.994437 3.131334 2.213768 3.652337 1.108495 3.054402 2.599103 4.256654 4.522101 3.625424 2.155174 2.879118 4.588553 4.420163 4.718003 4.009527 5.878662 5.042878 6.642461 3.041064 4.618858 3.211804 1.770227 0.000000 4.084079 4.658484 5.225880 2.858373 3.398421 2.184531 4.792365 4.299631 3.064662 1.111213 2.854648 2.138278 5.136736 4.297604 2.981041 4.982176 4.248480 4.795569 3.234592 6.471226 6.546803 3.802783 2.512241 3.092883 5.607969 5.065562 0.000000 5.420568 4.987103 4.872376 3.492605 3.998866 2.158902 5.034541 4.636573 3.403142 1.110852 4.103714 2.164558 5.336525 4.560833 2.667377 5.263916 4.057708 4.840864 2.559602 6.654044 6.273108 4.772952 2.498675 2.464520 6.004473 4.948319 1.766636 0.000000 2.081802 2.360661 8.074412 2.205085 3.530841 2.813168 4.499865 2.797964 4.487286 3.602623 1.106803 4.531537 4.024120 5.762738 5.828235 2.805887 6.849979 6.841301 6.426531 4.166806 9.232840 3.571912 2.524098 3.749537 5.165120 5.291152 3.269461 4.395254 0.000000 1.993970 3.962862 6.641557 2.207285 2.857644 2.795937 4.267806 3.513142 3.386678 2.819876 1.106044 3.383310 4.419343 4.550827 4.543366 4.160344 5.460200 5.483414 5.227653 5.564398 7.750647 2.688217 3.030748 3.851229 4.833587 4.993239 2.219628 3.794165 1.811138 0.000000 4.538510 4.108283 8.522867 3.433189 3.449579 4.320253 2.246634 2.176554 4.646448 5.564421 4.523155 5.553592 1.080255 5.264077 6.793034 2.917457 7.197393 6.547068 7.932694 2.817603 9.264756 3.957111 4.810783 3.982971 2.601535 2.670759 6.191865 6.287101 4.890224 5.448915 0.000000 5.006957 7.057613 4.597520 4.224126 2.671208 4.878406 2.816110 4.903313 2.160561 4.685558 5.036078 3.419669 4.308028 1.089745 3.901295 6.381491 3.384274 2.145321 5.394469 7.246628 4.901968 2.715798 5.957826 4.916172 2.611309 2.770182 5.141088 5.513373 6.097723 4.996411 4.993247 0.000000 7.004084 8.875859 2.761928 6.004057 4.639265 6.151556 5.014069 6.930877 3.415223 5.411322 6.779259 3.907528 6.473315 2.152397 3.448044 8.366454 2.171330 1.083917 4.685109 9.361202 2.566026 4.813263 7.229737 6.124363 5.001422 4.620151 5.857293 5.906998 7.812392 6.433724 7.180309 2.459587 0.000000 0.977298 3.546577 8.552448 2.672856 3.160639 4.100449 3.678221 2.688039 4.531680 4.941238 1.995143 5.245250 3.279826 5.431407 6.583692 3.160999 7.209805 6.734794 7.587954 3.988053 9.443812 2.690718 4.309365 4.769033 3.862344 4.746311 4.796688 5.954703 2.365654 2.835134 3.958381 5.328363 7.503205 0.000000 7.159207 7.079932 3.501426 5.303039 5.319618 4.122123 6.257107 6.461413 4.191945 2.871668 5.978092 2.847440 6.891257 4.838894 2.156159 7.255250 3.275334 4.491114 1.098494 8.579723 4.916001 6.058591 4.606201 4.138056 7.112276 5.895970 3.362370 2.128085 6.420766 5.493452 7.797440 5.913456 5.395917 7.766490 0.000000 6.701032 7.368569 3.408877 5.390472 5.344105 4.497608 6.592694 6.791689 4.209888 2.981735 5.644516 2.896100 7.327015 4.812367 2.150943 7.627498 3.213922 4.434017 1.098567 9.062507 4.804454 5.784791 4.955958 4.911771 7.319948 6.474900 2.882740 2.655761 6.150074 4.876961 8.340014 5.879325 5.320299 7.472821 1.778624 0.000000 7.880062 8.493745 2.202330 6.332322 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0.88620 0.90072 0.81345 -0.04678 -0.10534 0.16033 1.17430 0.81379 0.74971 0.40734 0.90609 0.92138 0.79379 -0.08151 -0.17241 0.19841 1.17420 0.81410 0.71802 0.67282 0.87767 0.90021 0.91791 0.09608 0.17208 0.25511 1.17437 0.81407 0.73910 0.66514 0.95969 0.80184 0.83881 0.28000 0.09410 0.11624 1.17433 0.81368 0.75005 0.43197 0.91685 0.91069 0.78043 -0.10937 -0.05263 0.18324 1.17446 0.81385 0.75517 0.60107 0.90324 0.90597 0.77433 0.12098 0.12942 0.21005 1.17431 0.81398 0.74706 0.55481 0.92069 0.93700 0.78476 0.02699 0.16573 0.24967 1.17430 0.81380 0.74873 0.41391 0.92089 0.89774 0.79889 -0.07484 -0.04251 0.22399 1.17454 0.81377 0.79219 0.30627 0.93217 0.86077 0.71243 0.05941 0.08545 0.13957 1.17439 0.81381 0.77208 0.33285 0.77466 0.95980 0.82398 -0.03393 0.00824 0.19796 1.17425 0.81405 0.74210 0.53167 0.93431 0.91492 0.81644 0.11028 0.11933 0.28755 1.17413 0.81428 0.72111 0.72119 0.95000 0.88446 0.92022 0.27094 0.17361 0.21583 1.17416 0.81422 0.72647 0.71463 0.90112 0.93352 0.92146 0.19669 0.22293 0.20383 1.17432 0.81427 0.75139 0.67779 0.82391 0.85571 0.97231 0.14167 0.13896 0.18655 0.50314 0.21645 0.50958 0.23373 0.51326 0.26602 0.51321 0.26027 0.50698 0.24698 0.51164 0.25672 0.51256 0.26019 0.51302 0.24582 0.51817 0.25354 0.52186 0.22136 0.52170 0.24669 0.52068 0.23698 0.49574 0.16766 0.51254 0.26517 0.51174 0.25840 0.50670 0.21376 0.50783 0.25246 0.50619 0.23514 0.50964 0.25423 0.51493 0.24460 0.51744 0.26190 0.51715 0.26092 0.6996 3.4704 2.4605 4.3113 -108.3889 -119.5940 -132.4161 -6.3025 -4.5088 2.3238 11.7441 0.5390 -12.2831 -6.3025 -4.5088 2.3238 68.3317 41.0112 21.1360 19.1823 102.4242 20.1480 0.2372 3.4262 -4.6259 1.7322 -6481.8945 -1360.7187 -854.0797 12.1296 -169.7813 -7.3523 -14.2597 -273.5903 4.2605 -1495.1452 -1348.9770 -342.5879 11.3961 -64.2882 5.6128 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 0 264.19079999999985 AuxInfo=1/0/N:19,20,21,14,13,7,18,10,6,11,15,16,12,9,8,5,17,4,1,2,3/CRV:4.3,5.3,7.3,11.3,12.3,13.3,14.3,15.3,17.3,20.1/rA:43OO1OCCCCC3C3CCC3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s4;s5;s6;s1s4;s9s10;s7s8;s9;s12;s2s8;s3s15;s14s17;s15;s16;s3;s5;s6;s6;s7;s7;s10;s10;s11;s11;s13;s14;s18;s1;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.842615 0.000000 7.965546 9.593977 0.000000 2.518914 3.070825 6.610182 0.000000 3.199802 4.408702 5.772222 1.564798 0.000000 3.846932 3.786302 6.229859 1.558972 2.546623 0.000000 4.256904 4.767145 6.582855 2.479920 1.567724 3.212158 0.000000 2.959065 2.403536 7.933851 1.545143 2.412099 2.519468 2.392059 0.000000 4.219134 5.657386 4.248602 2.606671 1.523959 2.899283 2.604251 3.789029 0.000000 4.487922 5.069801 4.942480 2.573573 3.023821 1.543460 4.021924 3.903146 2.562722 0.000000 1.461146 2.954143 6.946850 1.555149 2.577931 2.546685 3.831599 2.626960 3.330862 3.061113 0.000000 4.759268 5.932003 3.711202 2.980608 2.590189 2.564281 3.648807 4.352192 1.426450 1.525844 3.539995 0.000000 3.934894 3.642931 7.889845 2.396557 2.406725 3.237445 1.512571 1.370370 3.767439 4.493638 3.703941 4.592992 0.000000 5.134532 6.868850 3.750574 3.895343 2.525076 4.303472 3.254480 4.922029 1.413392 3.848970 4.494611 2.443667 4.643348 0.000000 5.998849 7.310723 2.401225 4.398778 3.891808 3.863012 4.860078 5.773393 2.476436 2.542476 4.802859 1.424771 5.940200 2.831042 0.000000 3.250044 1.276769 9.264534 2.689672 3.836234 3.416598 3.820756 1.483722 5.187355 4.873006 3.209772 5.600205 2.524307 6.359033 7.017392 0.000000 6.663052 8.271210 1.411238 5.253798 4.362106 5.000623 5.209955 6.553835 2.839131 3.846679 5.666772 2.453279 6.505303 2.433229 1.423614 7.905733 0.000000 6.300652 8.088055 2.487109 5.061775 3.838938 5.187516 4.552761 6.206311 2.464627 4.366347 5.548659 2.840710 5.964040 1.408040 2.470154 7.630868 1.415214 0.000000 6.915972 7.981043 2.792223 5.326361 5.155795 4.451383 6.118262 6.714990 3.875313 2.952875 5.595266 2.565923 7.039017 4.349370 1.518646 7.803809 2.545728 3.853890 0.000000 4.692219 2.425488 10.427859 4.026623 4.983655 4.540262 4.534476 2.597486 6.354916 6.071891 4.726858 6.802095 3.043999 7.463921 8.205874 1.524541 9.071327 8.753230 8.978587 0.000000 8.861077 10.677361 1.462357 7.657641 6.618096 7.454392 7.321867 8.914145 5.137835 6.263543 7.994180 4.911101 8.729806 4.275515 3.738865 10.301793 2.458529 2.868131 4.252992 11.442582 0.000000 2.737937 4.510893 6.204994 2.156169 1.109984 3.459794 2.164653 2.811023 2.155459 3.879505 2.611317 3.353972 2.831099 2.726917 4.538926 4.078252 4.814670 4.085623 5.860520 5.270134 6.903160 0.000000 4.036632 3.369490 7.102163 2.196098 3.513080 1.107479 4.116231 2.821209 3.966985 2.183395 2.779212 3.507397 3.797683 5.378897 4.703775 3.225439 5.943138 6.232085 5.033204 4.293433 8.389234 4.307780 0.000000 4.666144 4.303551 6.363511 2.185901 2.776195 1.107603 2.895253 2.652205 3.121571 2.173714 3.503174 2.902080 2.957030 4.413404 4.110798 3.633966 5.153008 5.286636 4.732444 4.451620 7.542790 3.824576 1.781418 0.000000 4.771118 5.540075 6.838048 3.419806 2.244177 4.285855 1.105860 3.251251 3.105124 4.968510 4.592402 4.353634 2.195230 3.293446 5.422893 4.591706 5.500352 4.589910 6.794514 5.190057 7.371974 2.406121 5.204438 3.981690 0.000000 5.152878 5.415685 6.246384 3.013752 2.226327 3.206900 1.110843 3.033307 2.729775 3.889231 4.488267 3.504839 2.168301 3.358408 4.577010 4.414669 4.951854 4.447549 5.744104 4.986191 7.023958 3.073502 4.143972 2.569171 1.774044 0.000000 4.251001 5.045302 5.232649 2.929832 3.580693 2.185492 4.805177 4.348824 3.169445 1.110272 2.821876 2.162253 5.161636 4.386139 2.938113 5.126805 4.239484 4.834270 3.102910 6.449553 6.567235 4.213931 2.453259 3.084580 5.718900 4.845418 0.000000 5.534054 5.790339 4.986874 3.517128 3.966009 2.171283 4.732816 4.670575 3.388768 1.106500 4.089845 2.168310 5.186962 4.557304 2.716300 5.553911 4.099554 4.857298 2.638996 6.606816 6.384619 4.902797 2.544727 2.437923 5.698317 4.369653 1.763150 0.000000 2.122817 2.710015 7.467840 2.193682 3.512533 2.628371 4.655004 3.079150 4.148632 3.151527 1.109469 4.031503 4.335115 5.403932 5.224560 3.264338 6.267761 6.352381 5.744758 4.743316 8.625144 3.695101 2.412420 3.668715 5.519889 5.185979 2.695385 4.015167 0.000000 2.049322 4.049894 6.130240 2.182967 2.670166 2.943222 4.164335 3.522640 2.941755 2.888767 1.104439 3.058620 4.401182 3.959929 4.136259 4.285417 4.912663 4.849613 4.949880 5.790678 7.145515 2.617101 3.358179 3.922763 4.828134 4.758482 2.481602 3.959228 1.800507 0.000000 4.762301 4.083837 8.824994 3.455776 3.453703 4.197747 2.299390 2.192292 4.779302 5.513384 4.697322 5.627562 1.095913 5.537567 6.942801 2.856461 7.456462 6.851964 8.035877 2.810092 9.609269 3.773395 4.640896 3.776200 2.639862 2.773461 6.209352 6.125914 5.265690 5.452595 0.000000 5.182242 7.003944 4.645330 4.227703 2.702176 4.925846 3.151049 5.005245 2.170804 4.730080 4.831288 3.437409 4.542665 1.097204 3.928078 6.432298 3.425215 2.165447 5.446222 7.457017 4.922790 2.573480 5.993130 4.987631 2.835672 3.457643 5.256079 5.505445 5.847038 4.399163 5.319348 0.000000 7.099112 9.010161 2.767559 6.022449 4.694136 6.244763 5.270148 7.086584 3.447669 5.459932 6.481261 3.934304 6.730704 2.169072 3.466609 8.526992 2.191971 1.093718 4.736287 9.613377 2.550190 4.791864 7.301501 6.303353 5.104187 5.186016 5.904866 5.933491 7.337123 5.760513 7.547729 2.483613 0.000000 0.996356 2.012841 8.795589 2.811668 3.761239 4.049447 4.568874 2.803847 4.931851 4.937434 1.974890 5.418116 3.908640 5.935333 6.722429 2.632457 7.477196 7.144941 7.568212 4.002093 9.739769 3.424795 4.024385 4.805987 5.135920 5.451369 4.730233 5.907523 2.249187 2.840005 4.591453 5.966737 7.969946 0.000000 7.375312 8.069021 3.469236 5.507907 5.445944 4.388315 6.195222 6.759682 4.284589 3.034662 5.986052 2.949495 7.035393 4.879314 2.182721 7.804269 3.238297 4.480890 1.107954 8.849607 4.894999 6.296194 4.891041 4.469200 6.942749 5.658327 3.403323 2.347984 6.049220 5.513467 7.963729 5.961483 5.373395 7.925900 0.000000 6.554026 7.605592 3.640739 5.212822 5.308835 4.336801 6.436121 6.657447 4.196821 2.805241 5.216736 2.838438 7.189054 4.859028 2.179456 7.600159 3.326562 4.535234 1.105862 8.849189 5.068557 5.947534 4.732097 4.836041 7.190618 6.193792 2.565540 2.562934 5.203028 4.552513 8.223530 5.932390 5.456476 7.175439 1.779355 0.000000 7.803228 9.030679 2.284914 6.332203 6.026904 5.533042 6.982243 7.737832 4.639177 4.034183 6.540776 3.467905 8.002675 4.835834 2.166289 8.862204 2.625559 4.036793 1.099717 10.048222 3.660217 6.653837 6.130106 5.789556 7.561273 6.592477 4.115725 3.727562 6.726455 5.800943 8.994107 5.909635 4.729184 8.511298 1.783805 1.790041 0.000000 5.403634 3.140037 10.319845 4.244466 5.185850 4.402552 4.593637 2.914175 6.424021 5.939428 5.167251 6.738938 3.192624 7.568802 8.091406 2.175997 9.007835 8.785863 8.772316 1.105490 11.376979 5.676267 4.119317 4.097048 5.334901 4.797721 6.436337 6.305916 5.122135 6.186667 2.913270 7.652346 9.673173 4.804132 8.510892 8.703083 9.848728 0.000000 5.106155 2.519999 11.333172 4.823405 5.907630 5.312760 5.585733 3.503034 7.277817 6.817948 5.267171 7.660212 4.102410 8.419700 9.063608 2.153601 9.984690 9.706617 9.760030 1.100694 12.381907 6.118805 4.890650 5.336520 6.229664 6.067788 7.069172 7.338145 5.120580 6.366004 3.869210 8.421315 10.582643 4.269284 9.638744 9.536039 10.841201 1.800869 0.000000 4.984663 3.174108 10.672460 4.419223 5.072890 5.134520 4.387675 2.881590 6.515935 6.642269 5.204144 7.164300 2.888139 7.472341 8.567155 2.182983 9.290268 8.813102 9.479590 1.105468 11.579878 5.240286 5.085714 4.954349 4.829341 4.915315 7.094593 7.236403 5.421728 6.216724 2.326925 7.310611 9.586445 4.362582 9.385453 9.440029 10.518542 1.780529 1.796786 0.000000 9.798858 11.582598 2.046722 8.584326 7.625445 8.267871 8.344862 9.876847 6.122478 6.987578 8.879411 5.739286 9.733233 5.344276 4.447540 11.240611 3.335669 3.942115 4.631172 12.388705 1.100271 7.943904 9.148608 8.359826 8.434243 7.995865 7.234525 6.988393 9.437467 8.005690 10.619960 6.020485 3.643766 10.675077 5.218964 5.420427 3.821554 12.285606 13.315705 12.569168 0.000000 9.125966 10.836228 2.133562 7.774119 6.608492 7.600793 7.085170 8.900237 5.192397 6.555948 8.293848 5.146977 8.548781 4.203141 4.118839 10.337180 2.788086 2.855668 4.800933 11.376200 1.107839 6.923751 8.595176 7.542786 7.030276 6.709256 7.018809 6.667191 8.990919 7.536885 9.343674 4.718583 2.341789 9.974893 5.278953 5.725707 4.338222 11.270455 12.364705 11.431684 1.804401 0.000000 8.585658 10.637566 2.133105 7.680555 6.590768 7.678339 7.403709 8.954534 5.178045 6.528071 7.861345 5.129578 8.804497 4.192308 4.098952 10.328016 2.779519 2.853650 4.769055 11.530460 1.107734 6.698678 8.621403 7.876108 7.373452 7.267492 6.721674 6.813844 8.553700 6.947130 9.702115 4.703331 2.348528 9.512794 5.563606 5.430160 4.247173 11.570498 12.444510 11.631012 1.804869 1.808620 0.000000 0.7767753 0.1570917 0.1495242 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= 246 246 246 246 246 MxSgAt= 43 MxSgA2= 43. 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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= 14535 NPrTT= 73660 LenC2= 12803 LenP2D= 41013. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 3.31D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 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= 244 244 244 246 246 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -923.136044986957 -923.280009886154 -0.143964899197 -923.441426311066 -0.161416424912 -920.996505486923 2.444920824143 -923.235367715457 -2.238862228533 -923.525866033010 -0.290498317553 -923.538054196574 -0.012188163564 -923.538907154235 -0.000852957662 -923.539209374390 -0.000302220154 -923.539212533958 -0.000003159568 -923.539388634421 -0.000176100463 -923.539387914026 0.000000720395 -923.539389254489 -0.000001340463 -923.539389378532 -0.000000124042 -923.539389395275 -0.000000016743 -923.539389396744 -0.000000001470 -923.539389396985 -0.000000000241 -923.539389396989 -0.000000000004 -923.539389397052 -0.000000000063 -923.539389397 19 9.199713096604e+02 -5.590632208785e+03 2.028526315021e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=532916097. IVT= 215232 IEndB= 215232 NGot= 939524096 MDV= 414898560 LenX= 414898560 LenY= 414833603 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= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.75241565e-01 1.36537352e+00 9.68022774e-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 43 8 8 8 6 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 1 1 0.001885357 0.014614701 -0.020420599 -0.005101290 -0.076484970 -0.023186692 0.009161554 -0.004453910 0.001715024 -0.000257874 -0.002379168 -0.000643279 -0.006329605 0.002436391 -0.008258093 -0.003750002 -0.008286107 0.005548203 0.003308600 0.004494626 0.000728504 0.001391511 -0.017150759 -0.013130966 -0.002777567 -0.000596828 -0.001885691 -0.000341129 -0.010634399 0.000582214 0.003354537 -0.011101276 -0.001719751 -0.001196756 -0.001244136 0.000169330 0.007561508 0.018459725 0.001526088 0.000517136 0.004702268 0.000096951 0.002916087 0.007886496 0.000222047 0.002888656 0.067823600 0.022283736 -0.004707049 -0.012294689 0.000852555 0.002220738 0.006018919 -0.000253675 0.010087777 -0.008960195 0.003423967 -0.017263284 0.002364404 0.004829266 0.004602672 -0.012731784 0.002096965 -0.003178630 -0.003432756 0.009489918 0.001828123 0.002425317 -0.001418313 0.001785477 0.000812978 -0.000384972 -0.000703047 0.003630968 0.000980346 0.000234770 0.000536858 0.000904592 -0.001484019 -0.001181012 0.000958261 -0.000335727 0.002761978 -0.002432420 0.003714300 -0.003780656 0.003880296 -0.001055743 -0.002249891 0.004861141 -0.009493519 0.003393594 0.006410430 -0.002194140 0.004074353 -0.001122716 0.004900273 0.004945277 0.000126016 -0.009643897 0.004989270 0.003971943 -0.003506051 -0.003659917 0.002468318 -0.002635325 -0.004448153 -0.003434453 -0.001743266 0.002082841 -0.000797577 0.002652078 0.002763617 0.004910951 0.001148848 -0.002990941 -0.001116631 0.001163445 0.005987760 -0.002249549 0.006236260 0.005812626 0.000344953 0.001283385 0.008185710 0.004780762 0.002854828 0.006857270 -0.005707402 0.076484970 0.011025247 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -923.556914496139 -923.556935069364 -0.000020573225 -923.556932510642 0.000002558722 -923.556935482994 -0.000002972352 -923.556935543707 -0.000000060713 -923.556935565035 -0.000000021328 -923.556935567719 -0.000000002685 -923.556935567808 -0.000000000088 -923.556935567789 0.000000000019 -923.556935568 9 9.189246321902e+02 -5.552362543309e+03 2.009946641517e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=532916097. IVT= 215232 IEndB= 215232 NGot= 939524096 MDV= 414898560 LenX= 414898560 LenY= 414833603 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= 32385 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V V V V V V V V -18.787176 -18.763283 -18.730627 -9.999825 -9.954958 -9.949055 -9.928085 -9.924479 -9.921242 -9.915230 -9.908872 -9.906871 -9.905721 -9.905598 -9.904914 -9.900533 -9.899125 -9.898132 -9.897575 -9.896785 -9.881088 -0.961798 -0.954624 -0.900637 -0.799939 -0.772308 -0.723175 -0.709206 -0.689537 -0.680236 -0.655598 -0.644519 -0.628433 -0.606103 -0.585059 -0.565219 -0.541987 -0.531881 -0.519022 -0.481684 -0.464963 -0.459624 -0.451349 -0.435840 -0.424064 -0.417545 -0.410313 -0.403922 -0.396036 -0.393861 -0.384976 -0.381052 -0.380236 -0.366108 -0.362892 -0.361904 -0.359131 -0.348583 -0.344739 -0.338480 -0.334408 -0.326055 -0.322766 -0.314305 -0.312075 -0.303256 -0.299019 -0.284282 -0.273663 -0.268156 -0.259986 -0.257322 -0.226073 -0.212277 -0.208112 -0.194931 -0.181567 -0.101702 -0.031005 -0.017589 0.002141 0.044061 0.069617 0.078006 0.084818 0.086958 0.093398 0.097813 0.103106 0.108336 0.117280 0.118943 0.125125 0.131767 0.133405 0.138928 0.143434 0.147577 0.151529 0.155359 0.158435 0.164574 0.166232 0.169635 0.171623 0.178028 0.183547 0.184519 0.191943 0.199172 0.202796 0.206437 0.212525 0.213270 0.221257 0.226390 0.228777 0.244162 0.248003 0.251545 0.256402 0.261275 0.265617 0.267526 0.285790 0.287715 0.297306 0.301331 0.303019 0.309965 0.313784 0.318512 0.329349 0.338278 0.342569 0.348637 0.352728 0.362057 0.363438 0.377713 0.379304 0.383618 0.393182 0.396077 0.405116 0.409372 0.414650 0.416095 0.420992 0.424056 0.435862 0.441923 0.451747 0.462430 0.469853 0.473652 0.480794 0.488918 0.496833 0.506761 0.516931 0.521757 0.542449 0.547985 0.560502 0.573806 0.583015 0.589519 0.594977 0.601383 0.625560 0.634478 0.660536 0.670398 0.685283 0.699811 0.701493 0.711076 0.747055 0.771783 0.784985 0.793997 0.808839 0.813078 0.815582 0.853726 0.855153 0.867110 0.886521 0.892946 0.905276 0.927198 0.940819 0.945048 0.964543 0.977909 0.987365 1.007740 1.011738 1.026668 1.031779 1.048200 1.052645 1.056955 1.067865 1.070204 1.083316 1.091605 1.103983 1.117357 1.127149 1.141650 1.148799 1.180127 1.183233 1.190622 1.199801 1.210835 1.222512 1.268511 1.270674 1.283345 1.314585 1.321257 1.346855 1.384238 1.402093 1.459281 1.515058 1.533058 1.672800 1.773217 1.800262 22.311605 22.420931 22.515486 22.548061 22.575937 22.587338 22.606286 22.612990 22.621085 22.647512 22.658370 22.679623 22.717474 22.721080 22.727533 22.765039 22.776891 22.841340 41.535867 41.554068 41.566227 29.116542 29.117153 29.118340 15.956418 15.955775 15.958352 15.954522 15.958440 15.953276 15.956995 15.956380 15.954006 15.954110 15.954599 15.956384 15.953707 15.954025 15.956416 15.956471 15.953948 15.955702 2.532623 2.600919 2.532442 1.409812 1.522133 1.462383 1.522171 1.517271 1.589856 1.539513 1.557188 1.584669 1.518560 1.578591 1.419064 1.550888 1.531161 1.412924 1.584371 1.304014 1.340989 1.330802 1.415785 1.265944 1.216505 1.146033 1.093380 1.255041 1.315491 1.201276 1.325689 1.570569 1.334245 1.046613 1.273187 1.270746 1.296556 1.343618 1.409889 1.332874 1.401927 1.387516 1.488850 1.249989 1.392759 1.462680 1.650429 1.698734 1.779579 1.561902 1.830854 1.496658 2.332570 1.227065 2.227134 1.666326 1.794278 1.391858 1.641960 1.723636 1.865859 1.398425 1.165051 1.217287 1.304580 1.164095 1.440386 1.163948 1.384615 1.304828 1.288999 1.108383 1.317801 1.216261 1.329880 1.154419 1.329663 1.415581 1.279920 1.227542 1.259712 1.116091 1.175195 1.333239 1.318575 1.527856 1.279493 1.628180 1.518198 1.238101 1.459104 1.427688 1.391391 1.502963 1.376561 1.256833 1.387343 1.580178 1.438635 1.582621 1.795968 1.317140 1.568152 1.755249 1.598416 1.660571 1.761904 1.403824 1.659671 1.508836 1.580126 1.787204 1.932285 2.134176 1.863392 1.727023 1.904083 1.973989 1.655534 1.806442 1.981752 1.733017 2.282874 2.317291 2.011963 2.085688 2.269153 1.917804 1.734772 2.183623 2.281406 2.047479 1.912046 1.695983 2.066729 1.979472 2.393837 1.949480 2.397266 1.920136 2.295626 2.138188 2.326049 2.123789 1.945329 2.107652 1.959688 1.924118 2.193612 2.666103 3.358907 2.214523 2.269566 2.101678 2.393524 2.160811 2.324400 2.558931 2.290701 2.371218 2.629269 2.506809 2.663850 2.475931 2.613067 2.705611 2.882285 2.805815 2.722088 2.896807 2.904878 2.887259 2.885399 2.809156 2.771173 3.035792 2.896487 2.832070 2.872414 2.855834 2.547501 2.646339 2.766235 2.668572 2.749372 2.885409 2.839143 2.840575 2.712411 2.856777 2.854657 2.686792 2.908171 2.846025 2.738382 2.834381 2.707830 2.778242 2.867635 2.981807 2.640151 3.014744 3.038943 3.196963 2.883084 2.778934 3.051540 3.196581 3.192669 5.057732 4.927696 5.351955 57.412684 57.412441 57.390518 57.410129 57.407455 57.405796 57.403707 57.399594 57.395497 57.398162 57.401098 57.406513 57.390070 57.395280 57.394377 57.400945 57.394302 57.390507 105.845472 105.845773 105.841611 9.189246321902D+02 PT6926.700S 2018-04-12T18:24:13.000+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 43 O O O C 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 H H -0.421389 -0.186603 -0.274134 0.199768 -0.311273 -0.531771 -0.513598 0.230836 0.289110 -0.598209 -0.483360 0.200772 -0.388545 -0.374993 0.125105 0.123437 0.176156 -0.444921 -0.845784 -0.809034 -0.536882 0.280409 0.256689 0.220728 0.226523 0.246034 0.231636 0.227251 0.241161 0.228290 0.256787 0.231604 0.242340 0.336600 0.222283 0.229858 0.279539 0.239711 0.258673 0.236132 0.240477 0.220652 0.221935 0.00000 -9.94905 -9.92808 -9.92448 -9.92124 -9.91523 -9.90887 -9.90687 -9.90572 -9.90560 -9.90491 -9.90053 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-117.1803 -135.9522 0.5390 -14.4998 1.5333 11.5849 3.5935 -15.1784 0.5390 -14.4998 1.5333 89.4421 16.8964 41.3826 9.1235 81.7522 48.6628 11.5926 -2.7199 6.6976 -0.9759 -6717.5471 -1240.7280 -919.9614 174.4985 -442.8213 92.1648 -23.0127 -317.4585 -14.1506 -1477.8495 -1483.9755 -348.0625 -18.9256 -104.3872 28.8287 0 -923.5569356 5.092E-9 2.565E-5 8.6130793,2.6716622,-11.2847414,0.4007077,-10.7802582,1.1399979 C01[X(C18H22O3)] 0.4752766 0.7484856 1.7110332 @ 0.000066651 0.000048881 -0.000071892 -0.000014087 0.000037156 0.000049452 0.000012954 -0.000016691 0.000004534 -0.000065237 -0.000026976 -0.000018494 0.000022422 0.000052504 0.000006364 0.000039042 -0.000009572 0.000002991 -0.000016825 -0.000058934 0.000028693 0.000020927 0.000032415 -0.000007891 -0.000009393 -0.000018367 0.000000833 -0.000013201 0.000022181 -0.000018793 0.000024045 0.000043636 0.000015027 0.000002683 -0.000002136 0.000005035 0.000024198 0.000045756 -0.000044273 0.000015828 0.000005909 -0.000003268 -0.000005187 0.000013595 -0.000006409 -0.000025405 -0.000136229 -0.000031157 0.000010198 -0.000031733 -0.000002912 -0.000027348 0.000014755 -0.000001177 0.000018122 0.000017517 0.000010956 -0.000040915 0.000039133 -0.000008265 0.000011639 -0.000030562 0.000008863 0.000008661 -0.000009621 0.000008201 -0.000002323 -0.000002754 -0.000009302 -0.000002243 0.000004156 -0.000006008 -0.000019433 0.000006205 0.000000678 0.000014402 0.000008806 0.000002306 0.000016263 -0.000006959 -0.000001773 -0.000009323 -0.000000445 0.000017919 0.000008634 -0.000031091 0.000022294 0.000015821 -0.000044333 0.000009876 -0.000012051 0.000013762 0.000008601 -0.000000591 0.000008111 -0.000003151 0.000001688 0.000008700 -0.000003083 -0.000072447 -0.000000225 0.000039388 -0.000018910 -0.000012902 0.000003772 -0.000003644 -0.000017544 -0.000002520 0.000003386 0.000006816 0.000003758 0.000009396 -0.000013685 -0.000002280 0.000000564 0.000000134 -0.000001386 0.000008663 0.000005310 -0.000006691 0.000001401 0.000003771 0.000001908 -0.000002665 0.000018849 0.000010505 0.000003639 0.000012701 -0.000011231 264.19079999999985 AuxInfo=1/0/N:19,20,21,14,13,7,18,10,6,11,15,16,12,9,8,5,17,4,1,2,3/CRV:4.3,5.3,7.3,11.3,12.3,13.3,14.3,15.3,17.3,20.1/rA:43OO1OCCCCC3C3CCC3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s4;s5;s6;s1s4;s9s10;s7s8;s9;s12;s2s8;s3s15;s14s17;s15;s16;s3;s5;s6;s6;s7;s7;s10;s10;s11;s11;s13;s14;s18;s1;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000290087 EM64L-G09RevD.01 12-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C18H22O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 264.19079999999985 0 1 AuxInfo=1/0/N:19,20,21,14,13,7,18,10,6,11,15,16,12,9,8,5,17,4,1,2,3/CRV:4.3,5.3,7.3,11.3,12.3,13.3,14.3,15.3,17.3,20.1/rA:43OO1OCCCCC3C3CCC3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s4;s5;s6;s1s4;s9s10;s7s8;s9;s12;s2s8;s3s15;s14s17;s15;s16;s3;s5;s6;s6;s7;s7;s10;s10;s11;s11;s13;s14;s18;s1;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14652.inp" -scrdir="/scratch/" chk=000290087-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 000290087 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 16 16 16 12 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 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 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 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 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| 0.000352 0.000084 0.099474 0.020332 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.031448e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1699.9343757603 254 592 254 77 77 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 43 43 43 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 0 264.19079999999985 AuxInfo=1/0/N:19,20,21,14,13,7,18,10,6,11,15,16,12,9,8,5,17,4,1,2,3/CRV:4.3,5.3,7.3,11.3,12.3,13.3,14.3,15.3,17.3,20.1/rA:43OO1OCCCCC3C3CCC3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s4;s5;s6;s1s4;s9s10;s7s8;s9;s12;s2s8;s3s15;s14s17;s15;s16;s3;s5;s6;s6;s7;s7;s10;s10;s11;s11;s13;s14;s18;s1;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.842616 0.000000 7.965546 9.593977 0.000000 2.518914 3.070826 6.610182 0.000000 3.199802 4.408702 5.772222 1.564797 0.000000 3.846932 3.786302 6.229859 1.558971 2.546623 0.000000 4.256904 4.767145 6.582855 2.479920 1.567725 3.212158 0.000000 2.959065 2.403536 7.933851 1.545144 2.412099 2.519468 2.392060 0.000000 4.219134 5.657386 4.248602 2.606670 1.523958 2.899282 2.604252 3.789028 0.000000 4.487921 5.069801 4.942480 2.573572 3.023820 1.543460 4.021924 3.903145 2.562721 0.000000 1.461147 2.954143 6.946850 1.555149 2.577931 2.546685 3.831599 2.626960 3.330862 3.061112 0.000000 4.759268 5.932004 3.711201 2.980607 2.590188 2.564281 3.648808 4.352192 1.426450 1.525844 3.539995 0.000000 3.934895 3.642931 7.889845 2.396557 2.406725 3.237445 1.512571 1.370371 3.767439 4.493638 3.703941 4.592992 0.000000 5.134532 6.868851 3.750574 3.895343 2.525076 4.303473 3.254481 4.922029 1.413393 3.848970 4.494611 2.443668 4.643349 0.000000 5.998848 7.310723 2.401225 4.398777 3.891807 3.863011 4.860079 5.773393 2.476435 2.542476 4.802858 1.424771 5.940200 2.831042 0.000000 3.250044 1.276769 9.264534 2.689672 3.836234 3.416598 3.820756 1.483722 5.187355 4.873006 3.209772 5.600205 2.524307 6.359033 7.017391 0.000000 6.663052 8.271210 1.411237 5.253798 4.362106 5.000623 5.209956 6.553835 2.839131 3.846679 5.666772 2.453279 6.505304 2.433229 1.423614 7.905733 0.000000 6.300652 8.088055 2.487109 5.061775 3.838938 5.187516 4.552762 6.206311 2.464627 4.366346 5.548659 2.840710 5.964040 1.408040 2.470154 7.630868 1.415214 0.000000 6.915972 7.981043 2.792223 5.326360 5.155794 4.451383 6.118262 6.714990 3.875313 2.952875 5.595266 2.565922 7.039017 4.349369 1.518646 7.803809 2.545728 3.853890 0.000000 4.692219 2.425487 10.427859 4.026623 4.983654 4.540262 4.534475 2.597486 6.354915 6.071891 4.726858 6.802095 3.043999 7.463921 8.205874 1.524541 9.071327 8.753230 8.978586 0.000000 8.861077 10.677361 1.462357 7.657640 6.618095 7.454392 7.321867 8.914145 5.137835 6.263543 7.994180 4.911101 8.729807 4.275514 3.738865 10.301793 2.458529 2.868131 4.252992 11.442581 0.000000 2.737937 4.510893 6.204993 2.156169 1.109984 3.459794 2.164653 2.811023 2.155458 3.879504 2.611316 3.353971 2.831099 2.726917 4.538925 4.078251 4.814670 4.085623 5.860519 5.270133 6.903160 0.000000 4.036631 3.369490 7.102162 2.196097 3.513079 1.107478 4.116231 2.821208 3.966984 2.183395 2.779211 3.507396 3.797683 5.378897 4.703775 3.225439 5.943138 6.232085 5.033204 4.293433 8.389233 4.307779 0.000000 4.666144 4.303551 6.363511 2.185901 2.776195 1.107603 2.895253 2.652205 3.121571 2.173713 3.503174 2.902080 2.957030 4.413404 4.110797 3.633966 5.153008 5.286636 4.732443 4.451620 7.542789 3.824575 1.781418 0.000000 4.771118 5.540076 6.838048 3.419806 2.244178 4.285856 1.105861 3.251252 3.105125 4.968510 4.592402 4.353634 2.195230 3.293446 5.422893 4.591706 5.500352 4.589910 6.794513 5.190057 7.371975 2.406121 5.204438 3.981691 0.000000 5.152878 5.415685 6.246383 3.013752 2.226327 3.206900 1.110843 3.033308 2.729775 3.889230 4.488267 3.504838 2.168302 3.358407 4.577010 4.414670 4.951854 4.447549 5.744103 4.986191 7.023957 3.073501 4.143972 2.569171 1.774044 0.000000 4.251001 5.045302 5.232649 2.929832 3.580692 2.185491 4.805177 4.348824 3.169444 1.110272 2.821876 2.162253 5.161636 4.386140 2.938112 5.126805 4.239484 4.834270 3.102910 6.449553 6.567234 4.213930 2.453259 3.084580 5.718900 4.845418 0.000000 5.534054 5.790339 4.986874 3.517127 3.966008 2.171282 4.732815 4.670574 3.388768 1.106501 4.089844 2.168310 5.186962 4.557304 2.716300 5.553911 4.099554 4.857298 2.638996 6.606816 6.384619 4.902796 2.544727 2.437923 5.698317 4.369653 1.763149 0.000000 2.122817 2.710015 7.467840 2.193682 3.512533 2.628371 4.655005 3.079150 4.148632 3.151526 1.109469 4.031503 4.335116 5.403933 5.224560 3.264338 6.267761 6.352381 5.744758 4.743316 8.625144 3.695101 2.412420 3.668714 5.519889 5.185979 2.695385 4.015166 0.000000 2.049322 4.049894 6.130240 2.182967 2.670165 2.943221 4.164335 3.522639 2.941755 2.888766 1.104439 3.058620 4.401182 3.959930 4.136259 4.285416 4.912663 4.849613 4.949879 5.790677 7.145515 2.617101 3.358178 3.922763 4.828134 4.758481 2.481602 3.959227 1.800506 0.000000 4.762302 4.083837 8.824994 3.455776 3.453703 4.197747 2.299390 2.192292 4.779302 5.513383 4.697322 5.627562 1.095912 5.537567 6.942801 2.856460 7.456462 6.851964 8.035876 2.810091 9.609269 3.773395 4.640895 3.776200 2.639863 2.773461 6.209352 6.125913 5.265690 5.452594 0.000000 5.182242 7.003944 4.645330 4.227703 2.702176 4.925847 3.151050 5.005245 2.170805 4.730080 4.831288 3.437410 4.542665 1.097205 3.928079 6.432298 3.425216 2.165448 5.446222 7.457016 4.922790 2.573480 5.993130 4.987632 2.835672 3.457642 5.256080 5.505445 5.847039 4.399164 5.319348 0.000000 7.099112 9.010161 2.767559 6.022448 4.694136 6.244763 5.270148 7.086584 3.447669 5.459931 6.481261 3.934304 6.730704 2.169071 3.466609 8.526992 2.191971 1.093718 4.736286 9.613376 2.550190 4.791864 7.301500 6.303352 5.104186 5.186015 5.904866 5.933490 7.337122 5.760513 7.547729 2.483613 0.000000 0.996356 2.012841 8.795589 2.811668 3.761239 4.049446 4.568874 2.803847 4.931850 4.937433 1.974890 5.418115 3.908641 5.935333 6.722428 2.632457 7.477195 7.144940 7.568211 4.002093 9.739769 3.424795 4.024385 4.805986 5.135920 5.451369 4.730233 5.907522 2.249187 2.840004 4.591453 5.966737 7.969945 0.000000 7.375312 8.069021 3.469235 5.507906 5.445943 4.388315 6.195222 6.759681 4.284589 3.034662 5.986051 2.949494 7.035393 4.879314 2.182721 7.804269 3.238296 4.480889 1.107954 8.849606 4.894999 6.296193 4.891041 4.469200 6.942749 5.658326 3.403323 2.347984 6.049220 5.513467 7.963728 5.961483 5.373394 7.925899 0.000000 6.554026 7.605592 3.640739 5.212822 5.308834 4.336801 6.436121 6.657446 4.196821 2.805241 5.216736 2.838438 7.189054 4.859028 2.179455 7.600159 3.326561 4.535234 1.105862 8.849189 5.068557 5.947533 4.732096 4.836040 7.190618 6.193791 2.565539 2.562934 5.203027 4.552513 8.223529 5.932390 5.456476 7.175438 1.779355 0.000000 7.803228 9.030679 2.284914 6.332203 6.026904 5.533042 6.982244 7.737832 4.639177 4.034183 6.540775 3.467905 8.002676 4.835834 2.166290 8.862204 2.625559 4.036793 1.099718 10.048222 3.660217 6.653836 6.130105 5.789556 7.561274 6.592477 4.115725 3.727562 6.726454 5.800942 8.994107 5.909636 4.729184 8.511297 1.783805 1.790041 0.000000 5.403634 3.140036 10.319845 4.244467 5.185850 4.402552 4.593637 2.914175 6.424021 5.939428 5.167251 6.738938 3.192624 7.568802 8.091406 2.175997 9.007835 8.785863 8.772315 1.105489 11.376979 5.676267 4.119317 4.097048 5.334901 4.797721 6.436337 6.305916 5.122135 6.186666 2.913270 7.652346 9.673173 4.804132 8.510892 8.703082 9.848728 0.000000 5.106155 2.519999 11.333172 4.823405 5.907630 5.312760 5.585732 3.503034 7.277816 6.817947 5.267170 7.660212 4.102410 8.419700 9.063608 2.153601 9.984690 9.706617 9.760029 1.100695 12.381907 6.118805 4.890650 5.336520 6.229664 6.067788 7.069172 7.338145 5.120580 6.366003 3.869209 8.421315 10.582642 4.269284 9.638743 9.536038 10.841201 1.800869 0.000000 4.984663 3.174108 10.672460 4.419224 5.072890 5.134521 4.387674 2.881591 6.515935 6.642269 5.204144 7.164301 2.888139 7.472342 8.567155 2.182983 9.290268 8.813102 9.479590 1.105468 11.579878 5.240287 5.085714 4.954349 4.829341 4.915315 7.094593 7.236403 5.421728 6.216724 2.326925 7.310611 9.586445 4.362582 9.385453 9.440029 10.518542 1.780529 1.796787 0.000000 9.798859 11.582598 2.046722 8.584326 7.625444 8.267871 8.344862 9.876847 6.122478 6.987578 8.879411 5.739286 9.733233 5.344276 4.447540 11.240611 3.335669 3.942115 4.631172 12.388705 1.100271 7.943904 9.148607 8.359825 8.434243 7.995865 7.234525 6.988393 9.437467 8.005690 10.619960 6.020486 3.643766 10.675077 5.218963 5.420427 3.821555 12.285606 13.315705 12.569168 0.000000 9.125966 10.836228 2.133562 7.774119 6.608491 7.600793 7.085170 8.900237 5.192398 6.555947 8.293848 5.146976 8.548781 4.203141 4.118839 10.337180 2.788086 2.855668 4.800932 11.376200 1.107839 6.923750 8.595175 7.542785 7.030276 6.709256 7.018809 6.667191 8.990919 7.536885 9.343674 4.718583 2.341789 9.974893 5.278953 5.725707 4.338223 11.270455 12.364705 11.431684 1.804401 0.000000 8.585659 10.637567 2.133106 7.680555 6.590768 7.678339 7.403710 8.954534 5.178046 6.528072 7.861345 5.129579 8.804498 4.192308 4.098952 10.328016 2.779519 2.853650 4.769055 11.530460 1.107734 6.698678 8.621403 7.876108 7.373452 7.267492 6.721674 6.813844 8.553701 6.947131 9.702116 4.703332 2.348528 9.512794 5.563605 5.430160 4.247174 11.570499 12.444510 11.631013 1.804869 1.808620 0.000000 C18H22O3 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 0 264.19079999999985 AuxInfo=1/0/N:19,20,21,14,13,7,18,10,6,11,15,16,12,9,8,5,17,4,1,2,3/CRV:4.3,5.3,7.3,11.3,12.3,13.3,14.3,15.3,17.3,20.1/rA:43OO1OCCCCC3C3CCC3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s4;s5;s6;s1s4;s9s10;s7s8;s9;s12;s2s8;s3s15;s14s17;s15;s16;s3;s5;s6;s6;s7;s7;s10;s10;s11;s11;s13;s14;s18;s1;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7767754 0.1570917 0.1495242 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= 14535 NPrTT= 73660 LenC2= 12803 LenP2D= 41013. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 3.31D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 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= 244 244 244 244 244 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -923.174699617918 -923.307839992341 -0.133140374423 -923.426432276494 -0.118592284153 -920.968098916672 2.458333359822 -923.247826153850 -2.279727237177 -923.545287495511 -0.297461341662 -923.554874968857 -0.009587473346 -923.556071916842 -0.001196947985 -923.556609506188 -0.000537589346 -923.556614461832 -0.000004955644 -923.556903984273 -0.000289522441 -923.556902813760 0.000001170513 -923.556904641174 -0.000001827414 -923.556904736334 -0.000000095160 -923.556904819915 -0.000000083580 -923.556904828421 -0.000000008507 -923.556904828504 -0.000000000083 -923.556904828591 -0.000000000087 -923.556904828545 0.000000000046 -923.556904829 19 9.189246808853e+02 -5.552362480589e+03 2.009946519115e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=532916521. IVT= 215656 IEndB= 215656 NGot= 939524096 MDV= 414898136 LenX= 414898136 LenY= 414833179 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= 32385 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= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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= 939523408 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=532713510. 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= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.36D-14 1.00D-09 XBig12= 3.92D+02 1.09D+01. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.36D-14 1.00D-09 XBig12= 1.41D+02 2.60D+00. 129 vectors produced by pass 2 Test12= 1.36D-14 1.00D-09 XBig12= 3.44D-01 4.83D-02. 129 vectors produced by pass 3 Test12= 1.36D-14 1.00D-09 XBig12= 1.10D-04 8.04D-04. 76 vectors produced by pass 4 Test12= 1.36D-14 1.00D-09 XBig12= 1.49D-08 9.18D-06. 4 vectors produced by pass 5 Test12= 1.36D-14 1.00D-09 XBig12= 1.80D-12 7.37D-08. 3 vectors produced by pass 6 Test12= 1.36D-14 1.00D-09 XBig12= 1.65D-15 3.50D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-14 Solved reduced A of dimension 599 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 202.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 274.737 -7.442 192.167 3.363 -0.570 140.821 418.259 -31.814 410.306 -16.104 13.739 262.310 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4538.400S 2018-04-12T18:43:16.000+02:00 -18.78717 -18.76329 -18.73063 -9.99983 -9.95496 -9.94905 -9.92809 -9.92448 -9.92124 -9.91522 -9.90887 -9.90687 -9.90572 -9.90560 -9.90491 -9.90054 -9.89914 -9.89813 -9.89757 -9.89680 -9.88109 -0.96179 -0.95463 -0.90064 -0.79993 -0.77231 -0.72317 -0.70921 -0.68954 -0.68024 -0.65560 -0.64452 -0.62843 -0.60611 -0.58506 -0.56522 -0.54199 -0.53188 -0.51902 -0.48168 -0.46496 -0.45962 -0.45135 -0.43584 -0.42407 -0.41755 -0.41031 -0.40392 -0.39604 -0.39386 -0.38498 -0.38105 -0.38024 -0.36611 -0.36290 -0.36190 -0.35913 -0.34858 -0.34474 -0.33848 -0.33441 -0.32606 -0.32277 -0.31431 -0.31208 -0.30326 -0.29902 -0.28428 -0.27366 -0.26816 -0.25999 -0.25732 -0.22607 -0.21228 -0.20811 -0.19494 -0.18156 -0.10170 -0.03100 -0.01759 0.00213 0.04407 0.06961 0.07800 0.08481 0.08696 0.09340 0.09780 0.10310 0.10834 0.11726 0.11894 0.12512 0.13177 0.13341 0.13893 0.14343 0.14757 0.15153 0.15536 0.15844 0.16457 0.16623 0.16964 0.17162 0.17801 0.18353 0.18451 0.19194 0.19917 0.20278 0.20645 0.21252 0.21325 0.22125 0.22639 0.22879 0.24417 0.24799 0.25154 0.25640 0.26129 0.26560 0.26752 0.28579 0.28771 0.29730 0.30132 0.30298 0.30989 0.31378 0.31851 0.32933 0.33826 0.34256 0.34867 0.35271 0.36205 0.36343 0.37770 0.37932 0.38364 0.39317 0.39606 0.40512 0.40938 0.41466 0.41609 0.42101 0.42402 0.43587 0.44191 0.45172 0.46244 0.46987 0.47363 0.48077 0.48892 0.49686 0.50675 0.51693 0.52176 0.54243 0.54798 0.56050 0.57379 0.58299 0.58951 0.59499 0.60145 0.62558 0.63448 0.66050 0.67039 0.68532 0.69982 0.70147 0.71110 0.74707 0.77179 0.78501 0.79400 0.80884 0.81309 0.81559 0.85374 0.85516 0.86710 0.88652 0.89294 0.90526 0.92716 0.94079 0.94500 0.96454 0.97790 0.98736 1.00774 1.01172 1.02665 1.03176 1.04820 1.05263 1.05696 1.06786 1.07021 1.08330 1.09160 1.10397 1.11736 1.12713 1.14164 1.14879 1.18011 1.18322 1.19062 1.19981 1.21082 1.22251 1.26851 1.27071 1.28335 1.31460 1.32124 1.34686 1.38422 1.40208 1.45929 1.51507 1.53302 1.67279 1.77321 1.80027 22.31160 22.42093 22.51549 22.54806 22.57594 22.58733 22.60629 22.61299 22.62109 22.64751 22.65837 22.67963 22.71747 22.72108 22.72753 22.76504 22.77689 22.84134 41.53586 41.55406 41.56624 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 43 O O O C 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 H H -0.448432 -0.256185 -0.279136 0.258279 -0.316076 -0.569002 -0.532164 0.293685 0.333232 -0.549977 -0.485275 0.164572 -0.370708 -0.433523 0.143673 0.100930 0.170327 -0.408723 -0.832002 -0.768705 -0.534586 0.272140 0.226860 0.228802 0.231965 0.240886 0.240047 0.225939 0.205204 0.233923 0.240927 0.233232 0.237171 0.360901 0.224856 0.224820 0.275652 0.243233 0.258691 0.233432 0.241898 0.218609 0.220609 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O O C C C C C C C C C C C C C C C C C C -0.087531 -0.256185 -0.279136 0.258279 -0.043936 -0.113339 -0.059313 0.293685 0.333232 -0.083991 -0.046148 0.164572 -0.129780 -0.200291 0.143673 0.100930 0.170327 -0.171553 -0.106674 -0.033349 0.146530 0.00000 5.91575432e-01 -9.94275682e-01 -1.54115892e+00 2.74736558e+02 -7.44212163e+00 1.92166915e+02 3.36319507e+00 -5.70141746e-01 1.40821374e+02 -12.5432 -7.0990 -0.0005 -0.0003 0.0006 1.9695 29.8541 36.7428 61.3269 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 29.6255 36.5338 61.3194 69.8623 76.1182 89.1939 118.0611 120.7105 137.7782 164.7259 176.6427 187.0565 212.8017 233.3018 240.3835 251.1177 255.0448 272.8245 297.6963 313.0013 352.9769 378.7140 386.8734 432.8674 464.2017 474.5622 488.2746 493.9444 523.2600 547.6808 582.5646 596.0480 603.0599 628.9019 647.1718 659.2588 662.9572 696.7184 746.8307 767.3104 805.3903 817.4292 824.8541 856.1011 878.0882 905.1285 931.6106 939.5922 951.9090 980.5607 987.1286 991.3239 1011.4214 1015.9522 1025.5785 1026.3532 1038.5183 1057.6241 1068.0905 1091.3670 1112.5256 1112.9686 1134.3892 1144.5421 1153.8279 1191.5862 1203.7886 1215.0875 1217.6351 1235.4459 1244.5232 1251.7764 1258.0852 1273.2761 1300.9289 1325.0129 1329.4789 1335.3137 1347.9883 1359.7367 1371.5395 1378.9098 1383.9936 1393.3622 1429.4349 1434.7463 1441.7662 1449.2855 1451.2107 1457.2767 1459.2190 1467.2941 1468.5391 1471.2580 1476.7604 1482.5842 1487.5988 1556.9844 1588.0909 1605.2030 1609.0838 2956.4244 2959.2257 2960.0734 2971.4614 2972.6697 2974.1186 2979.4347 2989.2274 3020.0161 3032.6705 3037.5497 3042.7256 3044.4835 3055.0831 3075.0873 3115.4787 3117.2083 3119.8477 3123.5689 3145.7251 3162.1623 3465.0240 1.9386 4.3527 3.9007 3.2535 1.6263 3.7815 1.3607 2.6320 2.7501 5.0715 3.1494 3.9451 2.6067 2.5135 3.2040 2.4652 1.5984 2.8045 2.4776 2.9441 3.3576 3.3769 4.0064 3.8803 3.6143 3.9606 4.1407 3.1334 3.9034 4.3611 3.6648 3.1359 1.4950 2.3839 2.6509 3.9532 3.6332 2.8664 3.2882 4.3542 1.4689 1.6392 2.4477 2.6027 2.3896 2.3432 1.3855 2.3868 1.7724 2.3430 2.4010 2.3351 3.0035 2.5218 2.2580 1.8629 1.6853 2.7724 2.4141 2.0628 1.5027 1.5313 1.7564 1.5395 1.5178 1.4091 1.6325 1.4757 2.1922 1.7622 1.9710 3.0665 1.6364 1.5252 1.3969 1.6804 2.0595 2.4344 1.7309 1.2538 1.3063 3.1646 1.3202 1.2181 2.7075 1.3898 1.1163 1.0983 1.2115 1.0524 1.1601 1.0509 1.1476 1.0947 1.0992 1.2680 1.3515 6.0886 7.3862 7.2013 6.8880 1.0329 1.0658 1.0680 1.0628 1.0413 1.0802 1.0604 1.0368 1.0921 1.0952 1.1025 1.1036 1.0957 1.1003 1.0968 1.0892 1.0956 1.0991 1.1001 1.0949 1.0935 1.0650 0.0010 0.0034 0.0086 0.0094 0.0056 0.0177 0.0112 0.0226 0.0308 0.0811 0.0579 0.0813 0.0695 0.0806 0.1091 0.0916 0.0613 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