Gaussian 09 GINC-KIMIK2022 CBGUSER 000183730 EM64L-G09RevD.01 15-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 276.2047999999998 0 1 AuxInfo=1/0/N:10,11,7,8,22,12,13,14,15,20,21,17,18,6,5,9,16,19,3,4,1,2/E:(1,2)(3,4)(6,7)(8,9)(10,11)(19,20)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.3,17.3,18.3,19.2,20.2/rA:46OON2N2CCCCC3CCC3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s7;s8;s9;s9;s12;s13;s1s14s15;s1;s2s17;s2s3s4;s3;s4;s20s21;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;s12;s13;s14;s15;s17;s17;s18;s18;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1912.inp" -scrdir="/scratch/" chk=000183730.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 000183730 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 16 16 14 14 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 1 1 15.9949146 15.9949146 14.0030740 14.0030740 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 1.0078250 1.0078250 0 0 2 2 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 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 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 R46 R47 1 1 2 2 3 3 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 17 17 17 18 18 20 20 21 21 22 16 17 18 19 19 20 19 21 6 7 8 23 9 24 25 10 26 27 11 28 29 12 13 30 31 32 33 34 35 14 36 15 37 16 38 16 39 18 40 41 42 43 22 44 22 45 46 1.3823 1.4566 1.4781 1.3513 1.3771 1.3598 1.3807 1.355 1.5472 1.5441 1.5421 1.1198 1.503 1.1095 1.108 1.5264 1.1091 1.1076 1.5267 1.1069 1.1091 1.4086 1.4006 1.097 1.0952 1.0956 1.0961 1.096 1.0958 1.39 1.09 1.3997 1.0899 1.4094 1.0872 1.398 1.084 1.5234 1.1027 1.1101 1.1092 1.1018 1.4016 1.0977 1.4073 1.0988 1.0849 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 18 19 19 6 6 6 7 7 8 5 5 5 9 9 24 5 5 5 10 10 26 5 5 5 11 11 28 6 6 12 7 7 7 30 30 31 8 8 8 33 33 34 9 9 14 9 9 15 12 12 16 13 13 16 1 1 14 1 1 1 18 18 40 2 2 2 17 17 42 2 2 3 3 3 22 4 4 22 20 20 21 1 2 3 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 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 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 17 19 20 21 7 8 23 8 23 23 9 24 25 24 25 25 10 26 27 26 27 27 11 28 29 28 29 29 12 13 13 30 31 32 31 32 32 33 34 35 34 35 35 14 36 36 15 37 37 16 38 38 16 39 39 14 15 15 18 40 41 40 41 41 17 42 43 42 43 43 3 4 4 22 44 44 22 45 45 21 46 46 117.8639 116.8952 115.9171 115.3236 110.672 110.6613 107.917 112.3187 107.1654 107.9056 112.2979 109.4338 109.6313 109.562 110.7653 104.8813 114.5748 108.545 109.1138 109.195 109.4341 105.5922 112.6556 109.9169 109.1317 109.8404 109.1865 105.8784 120.3621 120.3123 119.3256 111.3655 111.8539 111.0681 107.4422 107.4608 107.4289 111.6658 111.6053 111.0418 107.5366 107.4343 107.333 120.802 119.7467 119.4513 121.085 119.8342 119.0808 118.5921 121.8185 119.5893 118.3089 119.7354 121.9552 112.5108 125.6019 121.8864 102.8403 108.6008 109.7305 113.2106 111.368 110.7464 101.7942 109.2173 108.263 112.3077 114.4169 110.3488 120.3542 113.2275 126.4176 121.912 116.0883 121.9997 122.5344 115.8511 121.6145 117.894 121.1869 120.9191 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 16 16 16 19 19 19 18 18 20 20 19 19 21 21 19 19 7 7 7 8 8 8 23 23 23 6 6 6 8 8 8 23 23 23 6 6 6 7 7 7 23 23 23 5 5 24 24 25 25 5 5 5 26 26 26 27 27 27 5 5 5 28 28 28 29 29 29 6 6 13 13 6 6 12 12 9 9 36 36 9 9 37 37 12 12 38 38 13 13 39 39 1 1 1 40 40 40 41 41 41 3 3 44 44 4 4 45 45 1 1 1 1 1 2 2 2 2 2 3 3 3 3 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 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 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 17 20 20 20 20 21 21 21 21 16 16 17 17 17 18 18 18 19 19 19 19 20 20 19 19 21 21 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 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 22 22 22 22 22 22 22 22 14 15 18 40 41 17 42 43 3 4 2 4 22 44 2 3 22 45 9 24 25 9 24 25 9 24 25 10 26 27 10 26 27 10 26 27 11 28 29 11 28 29 11 28 29 12 13 12 13 12 13 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 14 36 14 36 15 37 15 37 16 38 16 38 16 39 16 39 1 15 1 15 1 14 1 14 2 42 43 2 42 43 2 42 43 21 46 21 46 20 46 20 46 179.5763 -0.7556 -174.9828 64.8045 -56.3784 -176.8117 -57.9018 62.2848 -0.8047 179.4786 179.888 -0.4354 0.1674 -179.8703 -179.8986 0.4052 -0.1088 179.8967 -163.0382 -41.1383 73.3805 71.7871 -166.313 -51.7943 -46.0691 75.8308 -169.6505 -60.3745 177.2989 62.6972 63.8579 -58.4686 -173.0704 -177.8058 59.8676 -54.7342 -167.4975 69.6545 -46.0485 68.2641 -54.5839 -170.2869 -49.6343 -172.4824 71.8146 -104.3861 75.6944 133.7871 -46.1325 18.5593 -161.3603 -55.5841 64.6597 -175.3183 66.389 -173.3672 -53.3453 -178.4832 -58.2394 61.7826 -61.447 58.9539 178.669 61.4439 -178.1552 -58.4401 177.1352 -62.4639 57.2512 -179.8701 0.1603 0.0503 -179.9194 179.8667 -0.1841 -0.0536 179.8956 -0.0527 -179.9118 179.9171 0.058 0.0593 179.8099 -179.8903 -0.1397 179.742 0.0598 -0.3957 179.9221 -179.7016 -0.0627 0.5536 -179.8075 122.9962 6.3089 -120.4924 -120.022 123.2907 -3.5106 5.545 -111.1423 122.0564 0.0839 -179.9006 -179.8762 0.1394 -0.1152 179.8693 179.879 -0.1365 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 249 276 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 46 46 46 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= 16290 NPrTT= 82344 LenC2= 12148 LenP2D= 37561. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 6.80D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 249 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00158 0.00226 0.00267 0.00327 0.00341 0.00468 0.00515 0.00673 0.00914 0.01515 0.01686 0.01986 0.02019 0.02027 0.02050 0.02071 0.02081 0.02088 0.02092 0.02112 0.02123 0.02135 0.02152 0.02180 0.02200 0.02355 0.03361 0.03409 0.03638 0.04241 0.04608 0.04730 0.04881 0.05035 0.05144 0.05340 0.05444 0.05517 0.05549 0.05568 0.05610 0.05660 0.05750 0.06032 0.08638 0.08772 0.09553 0.10945 0.10956 0.12387 0.12547 0.12944 0.13451 0.13893 0.15632 0.15892 0.15943 0.15997 0.16000 0.16001 0.16002 0.16004 0.16010 0.16013 0.16048 0.16094 0.16124 0.17490 0.19128 0.21403 0.21917 0.22074 0.22172 0.22645 0.22969 0.23048 0.23484 0.23629 0.23923 0.24928 0.25019 0.25326 0.26255 0.26436 0.27761 0.28027 0.28816 0.29688 0.29769 0.30057 0.31612 0.32046 0.32228 0.32636 0.32663 0.32734 0.32761 0.32793 0.32870 0.32878 0.33320 0.33449 0.33509 0.33820 0.33938 0.34096 0.34144 0.34161 0.34178 0.34209 0.34631 0.34795 0.34850 0.35117 0.35414 0.35503 0.35806 0.37557 0.39849 0.41452 0.41879 0.43777 0.44194 0.45101 0.45330 0.46925 0.47451 0.48678 0.49697 0.51159 0.52959 0.53540 RFO step: Lambda=-4.23043414D-08. 1 2 3 0.00208265 0.00000159 0.00000000 0.00000079 0.00000001 0.00000001 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 R46 R47 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 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 2.65941 2.77241 2.80705 2.59848 2.58533 2.58096 2.58555 2.57194 2.95600 2.94126 2.93292 2.10284 2.87695 2.09637 2.09254 2.92253 2.09321 2.09723 2.91861 2.09672 2.09236 2.68558 2.67705 2.08885 2.08862 2.08933 2.08914 2.09168 2.08942 2.66049 2.07274 2.67111 2.07407 2.67509 2.06807 2.67781 2.06805 2.86781 2.09889 2.09410 2.08470 2.08935 2.66558 2.07014 2.67882 2.07040 2.06365 2.05065 2.04254 2.02083 2.01293 1.93776 1.94006 1.86561 1.98215 1.86211 1.86925 1.98949 1.88246 1.90296 1.91271 1.91021 1.86158 2.01410 1.90229 1.88919 1.90093 1.90032 1.85008 1.99549 1.90960 1.88889 1.91177 1.90164 1.85079 2.12160 2.11003 2.05148 1.94752 1.94903 1.93060 1.88132 1.87631 1.87579 1.95382 1.93588 1.93584 1.88001 1.87657 1.87861 2.12230 2.08202 2.07886 2.12730 2.08226 2.07361 2.09045 2.12156 2.07118 2.08224 2.08422 2.11672 2.01490 2.17565 2.09260 1.87694 1.91672 1.93192 1.91000 1.92385 1.90424 1.86280 1.91868 1.89948 1.94398 1.94107 1.89728 2.07202 1.99374 2.21741 2.13591 2.02356 2.12372 2.14481 2.01884 2.11954 2.03445 2.12498 2.12376 3.11648 -0.03481 -3.09959 1.10660 -0.99708 -3.06777 -0.95717 1.11898 -0.00925 3.13718 3.13776 -0.00935 0.00293 -3.13963 -3.13881 0.00809 -0.00041 3.14109 -2.90826 -0.78012 1.23490 1.15047 -3.00458 -0.98955 -0.88377 1.24436 -3.02380 -1.14231 2.99614 0.99144 1.05898 -1.08575 -3.09046 3.11423 0.96949 -1.03521 -3.04653 1.08531 -0.92391 1.03658 -1.11476 -3.12398 -1.01452 3.11732 1.10810 -1.84057 1.28778 2.33124 -0.82359 0.29549 -2.85935 -1.06420 1.04272 3.13102 1.08126 -3.09501 -1.00671 3.09121 -1.08506 1.00324 -1.13881 0.96164 3.04832 1.01136 3.11181 -1.08469 3.02877 -1.15395 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0.00000 0.00005 -0.00003 0.00001 0.00002 -0.00006 0.00000 -0.00004 -0.00001 0.00000 0.00004 0.00000 0.00002 0.00000 0.00006 -0.00006 0.00001 -0.00003 0.00002 0.00002 -0.00009 0.00007 0.00000 -0.00003 0.00004 -0.00002 0.00004 -0.00002 0.00007 -0.00010 -0.00005 0.00003 0.00001 0.00003 0.00004 -0.00005 -0.00005 0.00010 -0.00005 0.00001 0.00000 -0.00002 0.00003 -0.00001 0.00002 -0.00001 -0.00002 0.00002 0.00000 0.00001 0.00001 -0.00002 0.00069 0.00092 -0.00131 -0.00133 -0.00128 0.00043 0.00055 0.00050 -0.00020 0.00002 -0.00005 -0.00031 0.00015 -0.00003 0.00002 0.00027 -0.00007 -0.00004 0.00056 0.00061 0.00056 0.00049 0.00055 0.00050 0.00061 0.00066 0.00061 0.00078 0.00065 0.00072 0.00071 0.00059 0.00066 0.00073 0.00060 0.00067 0.00132 0.00129 0.00126 0.00126 0.00122 0.00119 0.00122 0.00119 0.00115 -0.00169 -0.00153 -0.00184 -0.00169 -0.00175 -0.00160 0.00031 0.00035 0.00034 0.00043 0.00047 0.00046 0.00033 0.00037 0.00036 0.00125 0.00126 0.00127 0.00124 0.00125 0.00126 0.00130 0.00131 0.00132 0.00020 0.00010 0.00005 -0.00005 -0.00011 -0.00021 0.00004 -0.00006 -0.00011 0.00001 -0.00001 0.00011 -0.00007 -0.00004 0.00004 0.00006 0.00031 0.00009 0.00018 -0.00003 -0.00024 0.00000 -0.00026 -0.00002 -0.00066 -0.00068 -0.00073 -0.00072 -0.00074 -0.00078 -0.00065 -0.00068 -0.00072 0.00001 0.00002 0.00021 0.00022 -0.00006 -0.00006 -0.00009 -0.00009 2.65947 2.77255 2.80713 2.59862 2.58532 2.58094 2.58550 2.57193 2.95600 2.94127 2.93298 2.10280 2.87696 2.09638 2.09255 2.92255 2.09321 2.09721 2.91866 2.09668 2.09237 2.68550 2.67710 2.08882 2.08861 2.08931 2.08914 2.09165 2.08942 2.66055 2.07273 2.67106 2.07407 2.67503 2.06807 2.67788 2.06803 2.86779 2.09888 2.09408 2.08468 2.08938 2.66558 2.07014 2.67883 2.07040 2.06364 2.05067 2.04243 2.02081 2.01294 1.93785 1.93990 1.86560 1.98223 1.86212 1.86923 1.98943 1.88263 1.90291 1.91269 1.91027 1.86148 2.01420 1.90231 1.88917 1.90096 1.90024 1.85002 1.99544 1.90958 1.88888 1.91183 1.90162 1.85082 2.12171 2.10993 2.05148 1.94757 1.94900 1.93061 1.88134 1.87626 1.87579 1.95378 1.93587 1.93584 1.88005 1.87657 1.87862 2.12230 2.08209 2.07880 2.12731 2.08223 2.07363 2.09047 2.12147 2.07125 2.08223 2.08419 2.11676 2.01488 2.17569 2.09258 1.87701 1.91663 1.93187 1.91003 1.92387 1.90427 1.86284 1.91863 1.89943 1.94408 1.94102 1.89729 2.07201 1.99372 2.21744 2.13590 2.02358 2.12371 2.14478 2.01886 2.11954 2.03446 2.12498 2.12374 3.11717 -0.03389 -3.10091 1.10526 -0.99836 -3.06733 -0.95662 1.11949 -0.00945 3.13720 3.13771 -0.00966 0.00308 -3.13967 -3.13879 0.00836 -0.00048 3.14105 -2.90770 -0.77952 1.23545 1.15097 -3.00403 -0.98906 -0.88316 1.24503 -3.02319 -1.14153 2.99679 0.99216 1.05970 -1.08517 -3.08980 3.11496 0.97010 -1.03454 -3.04521 1.08660 -0.92265 1.03784 -1.11354 -3.12279 -1.01330 3.11850 1.10925 -1.84225 1.28625 2.32940 -0.82528 0.29374 -2.86094 -1.06389 1.04307 3.13136 1.08169 -3.09454 -1.00625 3.09154 -1.08469 1.00360 -1.13757 0.96290 3.04959 1.01259 3.11307 -1.08343 3.03007 -1.15264 0.93405 3.12599 -0.01628 -0.00293 3.13798 -3.12636 0.02168 0.00265 -3.13250 0.00111 -3.13862 -3.13980 0.00366 -0.00056 -3.13930 3.13462 -0.00411 3.13371 0.00109 -0.00970 3.14087 -3.13310 -0.00136 0.00558 3.13732 1.38410 -0.71030 -2.82968 -2.81785 1.37094 -0.74844 -0.72349 -2.81789 1.34591 0.00356 -3.14048 -3.13682 0.00233 -0.00496 3.13908 3.13670 -0.00244 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000071 0.000008 0.009441 0.002083 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.417998e-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 R46 R47 1 1 2 2 3 3 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 17 17 17 18 18 20 20 21 21 22 16 17 18 19 19 20 19 21 6 7 8 23 9 24 25 10 26 27 11 28 29 12 13 30 31 32 33 34 35 14 36 15 37 16 38 16 39 18 40 41 42 43 22 44 22 45 46 1.4073 1.4671 1.4854 1.3751 1.3681 1.3658 1.3682 1.361 1.5642 1.5564 1.552 1.1128 1.5224 1.1094 1.1073 1.5465 1.1077 1.1098 1.5445 1.1095 1.1072 1.4211 1.4166 1.1054 1.1052 1.1056 1.1055 1.1069 1.1057 1.4079 1.0968 1.4135 1.0975 1.4156 1.0944 1.417 1.0944 1.5176 1.1107 1.1081 1.1032 1.1056 1.4106 1.0955 1.4176 1.0956 1.092 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 18 19 19 6 6 6 7 7 8 5 5 5 9 9 24 5 5 5 10 10 26 5 5 5 11 11 28 6 6 12 7 7 7 30 30 31 8 8 8 33 33 34 9 9 14 9 9 15 12 12 16 13 13 16 1 1 14 1 1 1 18 18 40 2 2 2 17 17 42 2 2 3 3 3 22 4 4 22 20 20 21 1 2 3 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 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 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 17 19 20 21 7 8 23 8 23 23 9 24 25 24 25 25 10 26 27 26 27 27 11 28 29 28 29 29 12 13 13 30 31 32 31 32 32 33 34 35 34 35 35 14 36 36 15 37 37 16 38 38 16 39 39 14 15 15 18 40 41 40 41 41 17 42 43 42 43 43 3 4 4 22 44 44 22 45 45 21 46 46 117.4935 117.029 115.7848 115.3325 111.0253 111.1573 106.8914 113.5689 106.691 107.1002 113.9894 107.8572 109.0315 109.59 109.447 106.6606 115.3992 108.993 108.2426 108.9152 108.8805 106.002 114.333 109.4119 108.2252 109.5362 108.9562 106.0424 121.5588 120.8957 117.5413 111.5849 111.6713 110.6153 107.7918 107.5048 107.4747 111.9458 110.9179 110.9157 107.7168 107.5195 107.6361 121.5989 119.2911 119.11 121.8854 119.3045 118.809 119.7737 121.5565 118.6698 119.3034 119.4172 121.2792 115.4451 124.6556 119.8971 107.5407 109.82 110.6909 109.4351 110.2287 109.1048 106.7308 109.9323 108.8325 111.3819 111.2152 108.706 118.7178 114.2331 127.0485 122.3785 115.9412 121.6803 122.8883 115.6711 121.4406 116.5652 121.7521 121.6825 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 17 16 16 16 19 19 19 18 18 20 20 19 19 21 21 19 19 7 7 7 8 8 8 23 23 23 6 6 6 8 8 8 23 23 23 6 6 6 7 7 7 23 23 23 5 5 24 24 25 25 5 5 5 26 26 26 27 27 27 5 5 5 28 28 28 29 29 29 6 6 13 13 6 6 12 12 9 9 36 36 9 9 37 37 12 12 38 38 13 13 39 39 1 1 1 40 40 40 41 41 41 3 3 44 44 4 4 45 1 1 1 1 1 2 2 2 2 2 3 3 3 3 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 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 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 17 20 20 20 20 21 21 21 16 16 17 17 17 18 18 18 19 19 19 19 20 20 19 19 21 21 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 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 22 22 22 22 22 22 22 14 15 18 40 41 17 42 43 3 4 2 4 22 44 2 3 22 45 9 24 25 9 24 25 9 24 25 10 26 27 10 26 27 10 26 27 11 28 29 11 28 29 11 28 29 12 13 12 13 12 13 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 14 36 14 36 15 37 15 37 16 38 16 38 16 39 16 39 1 15 1 15 1 14 1 14 2 42 43 2 42 43 2 42 43 21 46 21 46 20 46 20 178.561 -1.9942 -177.5936 63.4033 -57.1286 -175.7701 -54.842 64.1131 -0.5299 179.747 179.7806 -0.5358 0.1678 -179.8877 -179.8407 0.4635 -0.0232 179.9713 -166.631 -44.6979 70.7544 65.9173 -172.1495 -56.6973 -50.6363 71.2968 -173.2509 -65.4494 171.6663 56.8052 60.6754 -62.209 -177.0701 178.4323 55.5479 -59.3132 -174.5535 62.1837 -52.9361 59.3916 -63.8712 -178.991 -58.128 178.6092 63.4895 -105.4566 73.7845 133.5705 -47.1884 16.9304 -163.8285 -60.9739 59.7434 179.3942 61.9517 -177.331 -57.6802 177.1132 -62.1695 57.4813 -65.2492 55.0982 174.6561 57.9465 178.2938 -62.1482 173.5359 -66.1167 53.4413 179.0951 -0.9386 -0.1705 179.7958 -179.1211 1.2541 0.1496 -179.4751 0.0699 -179.83 -179.8964 0.2036 -0.0283 -179.8658 179.5983 -0.2393 179.5306 0.0575 -0.5665 179.9604 -179.4995 -0.0779 0.335 179.7566 79.3407 -40.6583 -162.0873 -161.4097 78.5913 -42.8377 -41.4157 -161.4147 77.1563 0.203 -179.9376 -179.7384 0.121 -0.2811 179.8595 179.7247 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 276.2047999999998 AuxInfo=1/0/N:10,11,7,8,22,12,13,14,15,20,21,17,18,6,5,9,16,19,3,4,1,2/E:(1,2)(3,4)(6,7)(8,9)(10,11)(19,20)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.3,17.3,18.3,19.2,20.2/rA:46OON2N2CCCCC3CCC3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s7;s8;s9;s9;s12;s13;s1s14s15;s1;s2s17;s2s3s4;s3;s4;s20s21;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;s12;s13;s14;s15;s17;s17;s18;s18;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.311766 0.000000 4.836313 2.367154 0.000000 5.483439 2.281217 2.461751 0.000000 6.423991 9.009962 10.976950 10.754509 0.000000 5.664228 8.571476 10.431241 10.520317 1.547199 0.000000 7.891650 10.466907 12.479021 12.204630 1.544138 2.542630 0.000000 6.528235 9.041772 10.856071 10.637792 1.542129 2.540815 2.563422 0.000000 4.161957 7.107725 8.937499 9.104048 2.533275 1.503000 3.866994 3.137784 0.000000 8.672136 11.481518 13.363156 13.291326 2.583541 3.076049 1.526397 3.140052 4.547260 0.000000 7.397276 9.508978 11.376721 10.858045 2.553998 3.901951 3.148798 1.526739 4.411070 3.902357 0.000000 3.607921 6.747829 8.307314 8.740260 3.498891 2.526520 4.886086 3.542649 1.408574 5.314960 4.852491 0.000000 3.710477 6.319629 8.337529 8.321309 3.237090 2.519066 4.487678 4.051871 1.400614 5.456265 5.044825 2.424522 0.000000 2.321401 5.510669 6.948811 7.534139 4.690916 3.807721 6.146007 4.659119 2.433379 6.681601 5.787848 1.389991 2.806463 0.000000 2.472802 4.961616 6.976420 7.029312 4.506292 3.812619 5.840281 5.069997 2.438257 6.805684 5.959420 2.813304 1.399661 2.454068 0.000000 1.382251 4.463735 6.181456 6.581924 5.082503 4.288933 6.529788 5.301753 2.785937 7.309249 6.268111 2.407018 2.401910 1.409439 1.397966 0.000000 1.456601 2.329411 4.194284 4.590532 7.241162 6.569545 8.655694 7.497511 5.091600 9.589632 8.232901 4.834252 4.277881 3.671590 2.880859 2.431935 0.000000 2.329995 1.478090 2.719043 3.642631 8.581166 7.914013 10.039882 8.677088 6.414815 10.923642 9.368236 5.935363 5.733804 4.626022 4.352293 3.643516 1.523447 0.000000 4.449668 1.351334 1.377124 1.380660 10.227266 9.817792 11.705726 10.149536 8.350050 12.700173 10.554796 7.883982 7.629600 6.599301 6.280635 5.678904 3.609565 2.412038 0.000000 6.156164 3.571220 1.359823 2.793374 12.214632 11.717620 13.726929 12.015891 10.231196 14.611552 12.465249 9.560001 9.656132 8.200581 8.304884 7.494725 5.543566 4.078432 2.320030 0.000000 6.658609 3.507112 2.780232 1.354972 12.013857 11.789304 13.477906 11.818039 10.367668 14.541825 11.999272 9.924317 9.636040 8.685166 8.341698 7.814445 5.835083 4.722921 2.311391 2.406335 0.000000 6.992591 4.052815 2.414241 2.422272 12.734373 12.385337 14.233105 12.500412 10.925265 15.204494 12.792522 10.339684 10.284656 9.026660 8.954039 8.260984 6.281570 4.944507 2.703068 1.401588 1.407283 0.000000 6.131985 8.432143 10.519496 10.098804 1.119805 2.171128 2.158464 2.166561 2.659773 3.512421 2.701663 3.778888 2.863096 4.746118 4.055266 4.837180 6.760730 8.139350 9.665275 11.751290 11.378868 12.187282 0.000000 6.141678 9.014554 10.931120 11.026533 2.183369 1.109496 2.638914 3.487758 2.146319 3.161618 4.724445 3.319408 2.732503 4.491989 4.082304 4.774609 6.904949 8.317740 10.307092 12.250181 12.327484 12.937537 2.606843 0.000000 6.120098 9.189965 10.895848 11.162853 2.184840 1.108045 2.896209 2.716208 2.160480 2.856809 4.204339 2.638920 3.418162 4.018539 4.583560 4.796039 7.179364 8.432594 10.390695 12.164574 12.393263 12.900436 3.088331 1.757895 0.000000 8.505031 10.869948 12.925829 12.465233 2.168830 3.494375 1.109092 2.781147 4.670499 2.161755 2.780901 5.654743 5.178395 6.849658 6.466644 7.181110 9.212357 10.577569 12.077898 14.135784 13.719869 14.546994 2.466183 3.677367 3.883493 0.000000 8.047789 10.571359 12.656247 12.360633 2.175133 2.796102 1.107603 3.508126 4.066891 2.163724 4.083407 5.271160 4.430448 6.474256 5.811824 6.681215 8.680741 10.129911 11.855998 13.936133 13.668454 14.449097 2.439784 2.449073 3.325418 1.765573 0.000000 7.166576 9.848831 11.547626 11.485529 2.183236 2.864986 2.771043 1.106941 3.677495 2.760475 2.168740 3.880117 4.803716 5.096422 5.846965 5.946846 8.250782 9.384798 10.931839 12.699096 12.638636 13.246143 3.088829 3.776098 2.599303 3.071567 3.811635 0.000000 5.595869 8.119526 9.844583 9.719003 2.174740 2.664249 3.507073 1.109135 2.710455 4.074866 2.161975 2.771626 3.649283 3.731684 4.437609 4.448608 6.637891 7.733196 9.188455 10.989049 10.873732 11.501881 2.568787 3.739788 2.841845 3.822711 4.330930 1.768421 0.000000 8.734886 11.549767 13.335756 13.295188 2.826608 3.412071 2.180199 2.799508 4.758074 1.096972 3.510050 5.277471 5.820262 6.635360 7.089206 7.416102 9.754800 11.006576 12.710687 14.542395 14.500687 15.128794 3.843769 3.801178 2.993162 2.555556 3.087550 2.103390 3.721704 0.000000 8.402509 11.369038 13.184163 13.292921 2.901814 2.803432 2.184949 3.605623 4.278366 1.095228 4.658918 4.992498 5.254955 6.371570 6.591437 7.044020 9.355720 10.683893 12.602383 14.458569 14.549986 15.139649 3.877873 2.714108 2.366949 3.087045 2.511682 3.177082 4.343649 1.767233 0.000000 9.718462 12.486665 14.409687 14.278739 3.527775 4.089952 2.175472 4.095903 5.576476 1.095640 4.610919 6.397559 6.396192 7.761908 7.770632 8.347859 10.591113 11.951973 13.717871 15.662035 15.538848 16.233944 4.323769 4.005864 3.902728 2.466695 2.522884 3.706923 5.093617 1.767776 1.766009 0.000000 8.363851 10.493606 12.415099 11.845011 2.838109 4.310841 2.852148 2.183561 5.093305 3.522632 1.096074 5.681996 5.712782 6.718339 6.752773 7.180882 9.162929 10.353924 11.565749 13.515802 13.000825 13.827764 3.050812 4.965053 4.575213 2.172818 3.784690 2.535839 3.088298 3.175508 4.455982 4.006798 0.000000 7.058871 8.887406 10.848169 10.141168 2.817801 4.166562 3.557273 2.182742 4.433831 4.615025 1.095987 4.984466 4.768715 5.747049 5.565521 5.991548 7.735306 8.879672 9.932939 11.923977 11.293955 12.168719 2.505628 4.921018 4.706788 3.134182 4.289783 3.092086 2.532749 4.411735 5.339130 5.305594 1.768189 0.000000 7.701729 9.715318 11.443399 10.938817 3.507474 4.700905 4.132102 2.175532 5.078271 4.656405 1.095754 5.252555 5.792270 6.084940 6.568527 6.680742 8.607023 9.615689 10.666392 12.461860 12.005779 12.760319 3.719725 5.618833 4.847812 3.760751 5.122607 2.507267 2.490766 4.049826 5.393078 5.347944 1.766845 1.765627 0.000000 4.467950 7.610329 9.010501 9.546284 3.653509 2.731685 4.912119 3.418697 2.166965 5.046604 4.810186 1.089995 3.412214 2.147102 3.903296 3.397634 5.786276 6.769075 8.674344 10.216894 10.676402 11.025856 4.203695 3.614549 2.400277 5.690234 5.448089 3.446194 2.696251 4.836674 4.687529 6.132224 5.598846 5.167048 5.078678 0.000000 4.612158 6.921458 9.056116 8.851100 3.200080 2.724246 4.186569 4.312523 2.160631 5.313224 5.153162 3.413954 1.089859 3.896321 2.151672 3.389204 4.942147 6.448838 8.255706 10.372543 10.191659 10.929859 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0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.2047999999998 AuxInfo=1/0/N:10,11,7,8,22,12,13,14,15,20,21,17,18,6,5,9,16,19,3,4,1,2/E:(1,2)(3,4)(6,7)(8,9)(10,11)(19,20)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.3,17.3,18.3,19.2,20.2/rA:46OON2N2CCCCC3CCC3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s7;s8;s9;s9;s12;s13;s1s14s15;s1;s2s17;s2s3s4;s3;s4;s20s21;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;s12;s13;s14;s15;s17;s17;s18;s18;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.990620 0.000000 4.766038 2.360150 0.000000 5.067859 2.303740 2.449339 0.000000 6.570710 8.949113 11.146050 10.589917 0.000000 5.781737 8.466093 10.516323 10.277447 1.564246 0.000000 8.060298 10.475025 12.671982 12.132870 1.556447 2.572240 0.000000 6.590758 8.749348 10.944259 10.126754 1.552037 2.570641 2.600607 0.000000 4.259637 6.977549 8.999472 8.841981 2.588639 1.522418 3.936225 3.148464 0.000000 8.858475 11.407485 13.523103 13.022374 2.622830 3.181603 1.546539 3.177499 4.656257 0.000000 7.622221 9.432433 11.696141 10.604770 2.601837 3.971753 3.141905 1.544464 4.532347 3.798873 0.000000 3.689025 6.447338 8.325869 8.181142 3.585242 2.569465 4.964682 3.605897 1.421149 5.407190 5.023322 0.000000 3.765102 6.308837 8.384244 8.311250 3.298136 2.557236 4.597723 4.026188 1.416635 5.615877 5.157713 2.426588 0.000000 2.386687 5.145373 6.938156 6.903258 4.791486 3.868762 6.247709 4.710177 2.469511 6.790847 5.976330 1.407872 2.814446 0.000000 2.501289 4.964850 7.004203 7.054646 4.584899 3.867256 5.963635 5.048174 2.473911 6.966072 6.096113 2.821033 1.413490 2.451860 0.000000 1.407301 4.236075 6.157687 6.244106 5.202507 4.377841 6.673155 5.334024 2.855522 7.470959 6.458114 2.442408 2.442658 1.415599 1.417035 0.000000 1.467097 2.409860 4.201277 4.703932 7.344977 6.656469 8.794641 7.502781 5.164070 9.759361 8.404582 4.898597 4.306296 3.728923 2.893873 2.457468 0.000000 2.407790 1.485424 2.710296 3.664701 8.754562 8.062898 10.234698 8.782531 6.549569 11.152594 9.643487 6.093276 5.792270 4.785181 4.386938 3.726680 1.517582 0.000000 4.195841 1.375057 1.368099 1.368217 10.230769 9.749404 11.769238 9.937172 8.259300 12.658997 10.580270 7.621312 7.656592 6.278782 6.317742 5.500485 3.694758 2.440021 0.000000 6.063335 3.579439 1.365784 2.789968 12.396194 11.790876 13.933878 12.111288 10.279363 14.756650 12.817103 9.539536 9.712129 8.144501 8.343377 7.452269 5.562726 4.076036 2.315739 0.000000 6.292911 3.534876 2.778277 1.361014 11.902178 11.576713 13.448908 11.386152 10.138638 14.302365 11.842689 9.410437 9.644340 8.109864 8.378816 7.516545 5.938054 4.745984 2.306058 2.405760 0.000000 6.778516 4.091029 2.432777 2.440724 12.801112 12.334814 14.351932 12.369941 10.853598 15.176613 12.940722 10.085468 10.338704 8.722551 9.012659 8.107666 6.360494 4.972412 2.716573 1.410564 1.417571 0.000000 6.320841 8.513773 10.772436 10.178503 1.112774 2.167177 2.157701 2.159340 2.733584 3.537441 2.803448 3.897775 2.938369 4.890760 4.164991 5.000992 6.898377 8.338346 9.825670 12.039839 11.515359 12.438226 0.000000 6.257676 8.993465 11.003406 10.930968 2.177560 1.109350 2.666527 3.508881 2.163550 3.324950 4.769311 3.356085 2.777939 4.550375 4.144618 4.866783 6.992739 8.445439 10.309688 12.313646 12.244621 12.943837 2.547644 0.000000 6.225948 8.987328 10.943014 10.731017 2.191505 1.107326 2.893605 2.775741 2.160199 2.928643 4.255993 2.660829 3.444219 4.061103 4.623922 4.865619 7.261696 8.590721 10.213280 12.179614 11.987785 12.717369 3.082162 1.777978 0.000000 8.669404 10.888145 13.150488 12.441101 2.184414 3.520858 1.107678 2.858382 4.736903 2.174713 2.809753 5.757773 5.254963 6.969869 6.562445 7.319498 9.327965 10.757905 12.172268 14.394293 13.755554 14.733251 2.443793 3.669337 3.907605 0.000000 8.219550 10.695562 12.865798 12.486075 2.176157 2.763033 1.109805 3.535875 4.107306 2.175836 4.126981 5.306862 4.554049 6.550561 5.957049 6.827014 8.841848 10.326029 12.027153 14.165972 13.822694 14.668893 2.458486 2.395601 3.235529 1.770985 0.000000 7.058672 9.331124 11.433608 10.666817 2.187361 2.824109 2.878015 1.109534 3.555471 2.871952 2.182321 3.748305 4.685505 4.949865 5.705232 5.812658 8.112613 9.342115 10.471654 12.570527 11.885097 12.833213 3.083040 3.779095 2.573314 3.274582 3.877106 0.000000 5.620243 7.697512 9.877979 9.039835 2.170181 2.729603 3.534865 1.107231 2.724096 4.169759 2.173098 2.913760 3.537900 3.819508 4.324618 4.439518 6.568508 7.787480 8.861051 11.027687 10.292051 11.271697 2.488307 3.772787 3.007467 3.851254 4.334219 1.770882 0.000000 8.985673 11.433144 13.545744 12.898189 2.915371 3.621446 2.207124 2.886976 4.953727 1.105369 3.345848 5.482164 6.024399 6.839487 7.291720 7.641634 9.970120 11.300722 12.631367 14.730216 14.142890 15.064169 3.891448 4.047598 3.228507 2.547181 3.108359 2.323164 3.903083 0.000000 8.545906 11.245860 13.264479 12.939343 2.907381 2.880046 2.208119 3.561579 4.347230 1.105249 4.516362 4.998442 5.416604 6.404364 6.745254 7.164403 9.510689 10.884427 12.487788 14.502489 14.206052 14.997897 3.900084 2.929350 2.357597 3.107529 2.550360 3.117517 4.381272 1.786064 0.000000 9.896602 12.447531 14.576519 14.081362 3.568648 4.159089 2.195054 4.180374 5.663662 1.105623 4.564804 6.477042 6.536756 7.862094 7.918059 8.499962 10.751616 12.168933 13.713970 15.821737 15.369894 16.250278 4.344873 4.105836 3.940686 2.505181 2.504401 3.901199 5.214039 1.783098 1.782658 0.000000 8.618311 10.511048 12.777163 11.709113 2.929537 4.382128 2.884187 2.209931 5.227466 3.336695 1.105525 5.814094 5.902639 6.883857 6.965034 7.401289 9.400211 10.677080 11.673093 13.909370 12.948006 14.044790 3.253926 5.035865 4.570179 2.309327 3.900383 2.535636 3.106757 2.828671 4.237850 3.896419 0.000000 7.476210 9.098629 11.418199 10.279057 2.836844 4.259946 3.447681 2.198007 4.655065 4.447600 1.106871 5.303242 4.974363 6.119328 5.838672 6.359642 8.082618 9.337440 10.269728 12.552543 11.539681 12.665470 2.584812 4.948691 4.789049 2.969655 4.245866 3.108527 2.564328 4.199754 5.188267 5.148764 1.786646 0.000000 7.805550 9.413580 11.630540 10.372000 3.553117 4.760134 4.174279 2.197077 5.139229 4.623533 1.105676 5.364657 5.813605 6.188271 6.589833 6.756022 8.646011 9.771309 10.470577 12.676977 11.549576 12.694484 3.785788 5.663958 4.917610 3.861751 5.195136 2.547177 2.481861 3.972847 5.286192 5.393613 1.783433 1.785850 0.000000 4.551222 7.235914 9.020129 8.819810 3.748233 2.775616 4.980341 3.536758 2.178990 5.112769 4.997311 1.096847 3.423866 2.165102 3.917844 3.431632 5.857902 6.949545 8.326792 10.171491 9.992542 10.668568 4.327584 3.650219 2.421757 5.806263 5.451846 3.348579 2.976141 5.046111 4.625660 6.189552 5.699386 5.494186 5.239461 0.000000 4.660542 7.014361 9.115418 9.035285 3.247767 2.757876 4.308938 4.275866 2.175658 5.503210 5.241826 3.425338 1.097548 3.911933 2.167430 3.431725 4.955984 6.472128 8.384372 10.458572 10.384007 11.093205 2.653004 2.644403 3.798007 4.884900 4.059801 5.037825 4.011474 6.054412 5.403947 6.303630 5.865156 4.919852 6.040385 4.336982 0.000000 2.564180 5.035945 6.597352 6.584223 5.661417 4.757092 7.101918 5.377151 3.466890 7.502599 6.608320 2.189159 3.908670 1.094374 3.434615 2.165193 4.027548 4.778122 5.999018 7.708131 7.692022 8.250069 5.849740 5.490206 4.765999 7.821631 7.480961 5.471257 4.445465 7.441407 7.075450 8.588958 7.530875 6.837910 6.667415 2.514337 5.006091 0.000000 2.794354 4.753549 6.768035 6.907331 5.322145 4.728314 6.622984 5.874317 3.454729 7.749892 6.778918 3.915205 2.171434 3.452104 1.094364 2.194528 2.592732 4.097110 6.118843 8.123194 8.231134 8.830892 4.724323 4.857478 5.576253 7.138429 6.508622 6.626425 5.186050 8.137238 7.584457 8.645394 7.637673 6.369032 7.301244 5.012043 2.479921 4.347587 0.000000 2.119197 3.362031 4.823760 5.661381 7.463818 6.651941 8.824975 7.837691 5.214283 9.803897 8.817714 5.123974 4.232428 4.091119 2.878996 2.774729 1.110683 2.158325 4.549175 6.182756 6.838556 7.122998 7.000129 6.815123 7.292045 9.415785 8.736407 8.449090 6.995243 10.130770 9.495138 10.748150 9.751775 8.485359 9.178705 6.122992 4.750176 4.516300 2.387059 0.000000 2.128195 2.511482 4.619427 4.645736 7.057831 6.590597 8.501047 7.189886 5.161696 9.584308 7.924794 5.082680 4.176513 4.061282 2.828157 2.742249 1.108148 2.166566 3.863300 5.940273 5.953302 6.564844 6.481099 6.950273 7.306838 8.917887 8.567333 7.916353 6.270078 9.782229 9.459111 10.555692 8.929433 7.482645 8.166741 6.085041 4.693973 4.498808 2.338524 1.807562 0.000000 2.531920 2.130908 2.603094 3.983669 9.096311 8.266115 10.575916 9.095340 6.747403 11.370399 10.066561 6.113538 6.158649 4.746895 4.801206 3.912290 2.177336 1.103177 2.700933 3.890388 4.899693 4.920743 8.800612 8.660950 8.671101 11.179536 10.683896 9.540566 8.093056 11.498345 11.010124 12.403995 11.091462 9.870197 10.167587 6.866177 6.936311 4.542414 4.690138 2.639646 3.076493 0.000000 3.366298 2.118779 2.711362 4.010787 9.506381 8.820903 10.946454 9.638068 7.330378 11.933560 10.465951 7.005619 6.432849 5.748756 5.022508 4.587154 2.177122 1.105639 2.750138 4.004444 4.954660 5.012126 9.010991 9.107737 9.413444 11.451240 10.956859 10.251740 8.676514 12.144447 11.673282 12.918846 11.484303 10.084687 10.643655 7.909745 6.984858 5.817308 4.522776 2.409909 2.638361 1.794935 0.000000 6.699241 4.446754 2.091512 3.884580 13.167148 12.470415 14.692455 12.944229 10.951311 15.489328 13.719053 10.199382 10.378513 8.794029 8.998470 8.105558 6.178613 4.663788 3.296834 1.095471 3.421141 2.193808 12.830335 12.942713 12.835213 15.201287 14.881069 13.376044 11.869941 15.497839 15.178356 16.550426 14.802686 13.473843 13.610883 10.821912 11.120905 8.334686 8.759400 6.657544 6.667315 4.328781 4.460060 0.000000 7.078150 4.386178 3.873126 2.084382 12.319202 12.107357 13.855141 11.696079 10.716944 14.702595 12.032636 9.985388 10.269487 8.741428 9.064056 8.218263 6.787837 5.702581 3.287582 3.418760 1.095608 2.197750 11.931795 12.829766 12.509557 14.094500 14.290199 12.192914 10.610529 14.477917 14.667432 15.765798 13.132336 11.723375 11.655980 10.520926 10.999822 8.312876 8.946279 7.738788 6.693943 5.905349 5.947875 4.362809 0.000000 7.842118 5.182946 3.422713 3.427485 13.848823 13.387841 15.401875 13.376911 11.911068 16.205371 13.924134 11.108248 11.421077 9.744849 10.099090 9.173235 7.442954 6.036605 3.808599 2.191682 2.197303 1.092034 13.498886 14.011013 13.745669 15.775984 15.737099 13.817429 12.274989 16.066045 16.024683 17.283912 15.029027 13.660441 13.636409 11.654589 12.182854 9.224808 9.922005 8.184711 7.654030 5.931773 6.029832 2.560564 2.562613 0.000000 0.7739148 0.0722732 0.0689106 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= 46 MxSgA2= 46. 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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= 16290 NPrTT= 82344 LenC2= 12129 LenP2D= 37442. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 7.15D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 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= 250 250 250 250 250 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -958.542699066263 -958.694532856524 -0.151833790262 -958.920647742867 -0.226114886343 -958.926068731344 -0.005420988477 -958.952043279863 -0.025974548520 -958.953567644692 -0.001524364829 -958.953625862270 -0.000058217578 -958.953633657970 -0.000007795699 -958.953861763107 -0.000228105137 -958.953861689802 0.000000073305 -958.953862083164 -0.000000393362 -958.953862180749 -0.000000097586 -958.953862203437 -0.000000022688 -958.953862204921 -0.000000001484 -958.953862205031 -0.000000000110 -958.953862205020 0.000000000012 -958.953862205 16 9.548934577701e+02 -5.488702773872e+03 1.946928324630e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=659644831. IVT= 237330 IEndB= 237330 NGot= 939524096 MDV= 289611686 LenX= 289611686 LenY= 289539421 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= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.25116766e-01 2.21550280e-01 -1.19560266e-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 44 45 46 8 8 7 7 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 1 1 -0.007146356 -0.000325812 -0.003135285 0.001000854 0.000232805 0.000753531 0.012604538 0.001543943 0.005626659 0.005788833 0.005179660 -0.002611801 0.000829040 0.001112049 0.003382522 0.006498678 0.006336164 0.000739673 -0.000079282 -0.005090622 0.009449111 -0.005665074 0.001248054 -0.001651574 0.009961595 0.003039645 -0.003979011 0.003291220 0.000242160 -0.002667921 0.000935182 -0.004871239 -0.001827622 0.002954985 -0.001347453 -0.004422122 0.001626256 -0.000043157 0.004216516 0.000817523 -0.000291754 0.001015877 -0.001474513 0.000324804 0.004841055 -0.002358658 -0.001134395 -0.013985029 0.003441144 0.002170498 -0.009722967 -0.002091957 -0.002077712 0.008626151 -0.023449605 -0.012049803 0.001246513 -0.000016458 0.002479183 -0.002896397 0.001421775 -0.003432214 0.004796449 -0.008886236 -0.002653752 -0.002649007 0.001823952 0.000813792 -0.004664990 0.000353196 -0.001095219 0.002330343 -0.001615337 -0.001912873 -0.000443210 0.000835294 0.000849173 0.000152049 -0.000417235 0.001272006 0.000355940 0.000227334 0.000588212 -0.000733788 0.000778701 0.000107525 0.001008742 0.000899465 -0.003544674 -0.003812825 -0.000870854 0.005917479 -0.002403376 0.006016973 0.000079217 0.002019899 0.005598018 -0.001496054 0.001965754 -0.004435497 0.000414073 0.005125758 -0.000928781 -0.005407889 -0.003956684 0.003142119 -0.000208380 -0.003165140 0.002995551 0.001060116 0.003654402 -0.003601536 -0.000150693 -0.002775809 -0.004153750 0.001694524 0.005225601 -0.000891376 0.002519717 0.004290558 -0.004383710 0.003204112 -0.000166732 0.002331561 0.004129133 0.004261628 0.000109726 0.001481744 -0.002257664 0.000627917 -0.000726718 0.001238305 0.000546408 0.001477184 -0.001313678 -0.004991624 -0.001656559 -0.001080409 0.023449605 0.004332637 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -958.965273135445 -958.965323242996 -0.000050107551 -958.965323103445 0.000000139551 -958.965323476206 -0.000000372761 -958.965323537840 -0.000000061634 -958.965323547989 -0.000000010149 -958.965323548425 -0.000000000437 -958.965323548454 -0.000000000029 -958.965323548487 -0.000000000033 -958.965323548 9 9.541807303140e+02 -5.469728114400e+03 1.937940821693e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=659644831. IVT= 237330 IEndB= 237330 NGot= 939524096 MDV= 289611686 LenX= 289611686 LenY= 289539421 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= 36046 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V -18.805430 -18.786554 -14.018604 -14.015581 -10.027121 -9.964785 -9.963052 -9.961532 -9.960711 -9.957077 -9.929352 -9.901582 -9.901454 -9.899587 -9.897940 -9.895850 -9.892483 -9.887923 -9.884349 -9.878350 -9.876342 -9.873322 -1.001307 -0.963727 -0.906772 -0.832170 -0.772689 -0.737286 -0.729500 -0.707010 -0.675974 -0.671099 -0.662432 -0.627995 -0.615193 -0.601016 -0.574904 -0.566254 -0.546081 -0.540657 -0.517514 -0.503304 -0.484636 -0.481357 -0.474097 -0.453803 -0.432419 -0.425046 -0.415296 -0.408313 -0.405833 -0.394967 -0.391647 -0.386578 -0.382619 -0.373665 -0.371482 -0.367204 -0.361911 -0.358211 -0.349303 -0.329489 -0.326668 -0.315871 -0.310749 -0.306511 -0.304470 -0.301258 -0.294184 -0.293498 -0.289786 -0.277390 -0.275497 -0.267198 -0.262896 -0.257345 -0.255669 -0.228523 -0.220569 -0.208259 -0.182716 -0.085803 -0.059127 -0.033197 -0.018439 0.048575 0.058014 0.063053 0.081007 0.083279 0.093053 0.097103 0.099103 0.104809 0.112403 0.113960 0.117735 0.121617 0.126701 0.134643 0.140396 0.145446 0.146142 0.153119 0.159226 0.159428 0.164361 0.169962 0.171329 0.175872 0.178394 0.181201 0.182804 0.186489 0.188045 0.190857 0.200642 0.207147 0.211235 0.213772 0.223808 0.229154 0.231393 0.231955 0.234204 0.237750 0.239020 0.248492 0.259650 0.276925 0.280772 0.287765 0.292504 0.295204 0.297034 0.302249 0.308269 0.311750 0.312281 0.318037 0.321699 0.323436 0.330370 0.333134 0.339935 0.343599 0.352745 0.356011 0.358424 0.366036 0.371150 0.374024 0.380371 0.393482 0.396610 0.400742 0.406292 0.409086 0.411680 0.416697 0.420548 0.425420 0.431867 0.440123 0.445459 0.447036 0.457291 0.466452 0.475655 0.483617 0.494489 0.502114 0.525944 0.534904 0.544762 0.549855 0.556520 0.558996 0.561248 0.570331 0.591304 0.601660 0.608913 0.628612 0.634288 0.645577 0.649880 0.667151 0.678450 0.703991 0.718412 0.749260 0.764469 0.780125 0.781094 0.789528 0.793424 0.841561 0.846612 0.855695 0.878210 0.881726 0.893480 0.896556 0.915324 0.917887 0.930411 0.940281 0.950828 0.963928 0.983565 1.007538 1.031639 1.034886 1.038201 1.052965 1.073517 1.076769 1.081889 1.087711 1.094464 1.110987 1.114555 1.118973 1.130987 1.152360 1.161638 1.178861 1.180798 1.193768 1.210013 1.219785 1.247317 1.282259 1.287816 1.313685 1.355020 1.360564 1.376932 1.416662 1.428589 1.440856 1.447729 1.501396 1.752598 1.813054 22.323998 22.331094 22.411453 22.490866 22.503408 22.505648 22.552253 22.582026 22.588406 22.609914 22.631502 22.643353 22.655655 22.683782 22.692057 22.708000 22.727785 22.794553 31.482665 31.511703 41.524994 41.570923 29.115457 29.115963 22.045717 22.045693 15.957145 15.956059 15.956076 15.957855 15.957594 15.956929 15.955039 15.954565 15.955242 15.954565 15.954919 15.954431 15.959456 15.956448 15.958518 15.958176 15.957718 15.957611 2.417446 2.522746 1.982464 2.105453 1.507779 1.609290 1.468679 1.696333 1.596347 1.603417 1.369379 1.608745 1.649651 1.787018 1.597056 1.513303 1.318061 1.500146 1.519534 1.435518 1.306448 1.567336 1.310428 1.249717 1.185583 1.330407 1.310723 1.312679 1.025852 1.261401 1.513226 1.295508 1.189890 1.153563 1.364039 1.203174 1.188667 1.258314 1.019002 1.127331 1.276538 1.293502 1.162946 1.766171 1.439369 1.875556 1.316375 1.337036 1.328210 1.676127 1.565768 1.902912 1.183880 1.336918 1.476931 1.918121 1.136871 1.900926 1.673374 1.713551 1.788338 1.362384 1.621411 2.286908 1.973811 2.106832 1.321843 1.093016 1.131896 1.218676 1.179715 1.502172 1.324489 1.287701 1.288707 1.153862 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42 43 44 45 46 O O N N 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 H H -0.264133 -0.205787 -0.068165 -0.003306 0.013281 -0.624875 -0.409870 -0.396726 0.515503 -0.718339 -0.715223 -0.412329 -0.412896 -0.382353 -0.355289 0.344612 -0.289369 -0.289429 0.055694 -0.259733 -0.277803 -0.176310 0.206608 0.202646 0.211573 0.209240 0.192999 0.190993 0.226977 0.221644 0.225897 0.213312 0.216075 0.210713 0.215947 0.233985 0.228305 0.247723 0.241625 0.199829 0.229554 0.249399 0.215631 0.250187 0.252565 0.239419 0.00000 -8.53619198e-01 5.79675936e-01 2.27900218e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.1697 1.4734 0.5793 2.6859 -93.3462 -132.0697 -128.6501 0.4151 3.6596 7.0392 24.6758 -14.0477 -10.6281 0.4151 3.6596 7.0392 -372.6622 26.3494 -29.8077 -47.1060 -32.4563 -42.1523 -8.1529 18.4381 -3.1123 -5.0614 -15556.8341 -1520.1456 -578.3476 620.8293 410.6614 179.2259 45.8318 59.6098 34.6382 -3209.2999 -3255.9496 -361.4643 54.4636 30.0174 18.9436 0 -958.9653235 4.514E-9 1.695E-5 18.3458607,-10.4441314,-7.9017293,0.3085882,2.7208558,5.2334441 C01 [X(C18H24N2O2)] -0.8536192 0.5796759 0.2279002 @ 0.000005099 -0.000060414 -0.000014020 0.000068084 -0.000014282 0.000031243 0.000006448 0.000000431 0.000016312 0.000006549 0.000022883 0.000005837 0.000015729 -0.000005065 0.000016563 -0.000025200 0.000002228 0.000013386 -0.000011618 0.000005958 -0.000016134 -0.000009081 -0.000002112 -0.000024902 -0.000002607 -0.000017488 -0.000040027 0.000006125 0.000002332 -0.000003479 -0.000005514 -0.000009655 0.000022330 0.000040230 -0.000000891 0.000018596 -0.000011587 0.000005714 0.000018721 -0.000043008 0.000016249 0.000011505 0.000014465 -0.000006905 0.000023926 0.000020522 0.000026138 -0.000033441 -0.000031949 0.000041467 0.000033336 0.000005193 0.000027617 -0.000019797 -0.000085000 -0.000027146 -0.000035838 0.000005072 0.000001376 -0.000008580 0.000002863 -0.000005889 0.000002479 0.000000108 0.000006045 0.000008976 0.000004335 0.000004154 -0.000007755 0.000001345 0.000008526 -0.000007518 0.000009752 -0.000004307 -0.000002606 0.000002482 -0.000000772 0.000002633 0.000002446 -0.000006034 -0.000002255 -0.000006747 -0.000001476 -0.000000408 0.000004019 0.000001710 0.000005446 0.000002663 0.000001115 0.000000343 0.000004099 -0.000000980 0.000001005 -0.000004088 -0.000004538 -0.000004267 -0.000000217 0.000004752 0.000002918 -0.000004001 -0.000002563 -0.000010524 0.000006057 0.000000416 -0.000005852 -0.000007597 0.000000971 -0.000002008 0.000006217 -0.000002948 -0.000003686 0.000008093 0.000000231 -0.000004093 0.000005310 0.000002562 -0.000006035 0.000009135 -0.000005731 -0.000005422 -0.000006168 -0.000006263 -0.000004361 -0.000005329 -0.000004268 0.000005649 0.000002226 0.000002785 0.000011519 -0.000004215 0.000000717 0.000006724 -0.000000802 0.000002867 0.000003455 0.000000059 0.000000483 0.000000106 276.2047999999998 AuxInfo=1/0/N:10,11,7,8,22,12,13,14,15,20,21,17,18,6,5,9,16,19,3,4,1,2/E:(1,2)(3,4)(6,7)(8,9)(10,11)(19,20)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.3,17.3,18.3,19.2,20.2/rA:46OON2N2CCCCC3CCC3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s7;s8;s9;s9;s12;s13;s1s14s15;s1;s2s17;s2s3s4;s3;s4;s20s21;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;s12;s13;s14;s15;s17;s17;s18;s18;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000183730 EM64L-G09RevD.01 15-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C18H24N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 276.2047999999998 0 1 AuxInfo=1/0/N:10,11,7,8,22,12,13,14,15,20,21,17,18,6,5,9,16,19,3,4,1,2/E:(1,2)(3,4)(6,7)(8,9)(10,11)(19,20)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.3,17.3,18.3,19.2,20.2/rA:46OON2N2CCCCC3CCC3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s7;s8;s9;s9;s12;s13;s1s14s15;s1;s2s17;s2s3s4;s3;s4;s20s21;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;s12;s13;s14;s15;s17;s17;s18;s18;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3181.inp" -scrdir="/scratch/" chk=000183730-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 000183730 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 16 16 14 14 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 1 1 15.9949146 15.9949146 14.0030740 14.0030740 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 1.0078250 1.0078250 0 0 2 2 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 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 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| 0.000113 0.000031 0.077174 0.025448 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.963440e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1618.6412589890 268 624 268 81 81 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 46 46 46 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 0 0 0 276.2047999999998 AuxInfo=1/0/N:10,11,7,8,22,12,13,14,15,20,21,17,18,6,5,9,16,19,3,4,1,2/E:(1,2)(3,4)(6,7)(8,9)(10,11)(19,20)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.3,17.3,18.3,19.2,20.2/rA:46OON2N2CCCCC3CCC3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s7;s8;s9;s9;s12;s13;s1s14s15;s1;s2s17;s2s3s4;s3;s4;s20s21;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;s12;s13;s14;s15;s17;s17;s18;s18;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.990620 0.000000 4.766038 2.360150 0.000000 5.067858 2.303739 2.449339 0.000000 6.570710 8.949113 11.146050 10.589916 0.000000 5.781736 8.466093 10.516323 10.277446 1.564247 0.000000 8.060299 10.475026 12.671982 12.132870 1.556448 2.572241 0.000000 6.590758 8.749348 10.944259 10.126753 1.552037 2.570642 2.600607 0.000000 4.259637 6.977549 8.999472 8.841981 2.588639 1.522418 3.936225 3.148464 0.000000 8.858475 11.407486 13.523103 13.022374 2.622830 3.181604 1.546539 3.177500 4.656258 0.000000 7.622221 9.432433 11.696141 10.604769 2.601837 3.971754 3.141905 1.544464 4.532346 3.798874 0.000000 3.689025 6.447339 8.325870 8.181142 3.585241 2.569464 4.964682 3.605896 1.421149 5.407190 5.023322 0.000000 3.765102 6.308837 8.384244 8.311250 3.298136 2.557236 4.597724 4.026188 1.416635 5.615877 5.157713 2.426587 0.000000 2.386687 5.145373 6.938156 6.903257 4.791486 3.868762 6.247710 4.710177 2.469512 6.790848 5.976330 1.407873 2.814446 0.000000 2.501289 4.964850 7.004203 7.054645 4.584898 3.867255 5.963635 5.048174 2.473910 6.966072 6.096113 2.821033 1.413490 2.451860 0.000000 1.407300 4.236075 6.157687 6.244105 5.202507 4.377841 6.673156 5.334025 2.855523 7.470960 6.458114 2.442409 2.442658 1.415599 1.417035 0.000000 1.467097 2.409860 4.201277 4.703932 7.344977 6.656469 8.794641 7.502781 5.164070 9.759362 8.404582 4.898598 4.306296 3.728923 2.893874 2.457468 0.000000 2.407789 1.485425 2.710296 3.664701 8.754561 8.062898 10.234699 8.782531 6.549569 11.152594 9.643487 6.093276 5.792269 4.785180 4.386938 3.726680 1.517581 0.000000 4.195840 1.375057 1.368099 1.368217 10.230768 9.749403 11.769237 9.937171 8.259300 12.658997 10.580269 7.621312 7.656591 6.278781 6.317741 5.500484 3.694757 2.440021 0.000000 6.063335 3.579439 1.365784 2.789968 12.396194 11.790875 13.933878 12.111288 10.279363 14.756650 12.817103 9.539536 9.712128 8.144500 8.343377 7.452269 5.562726 4.076037 2.315740 0.000000 6.292910 3.534875 2.778276 1.361014 11.902178 11.576713 13.448908 11.386152 10.138638 14.302366 11.842689 9.410437 9.644339 8.109864 8.378816 7.516544 5.938053 4.745984 2.306058 2.405760 0.000000 6.778516 4.091028 2.432776 2.440725 12.801111 12.334814 14.351932 12.369941 10.853598 15.176613 12.940722 10.085469 10.338703 8.722551 9.012658 8.107666 6.360494 4.972412 2.716573 1.410564 1.417571 0.000000 6.320841 8.513773 10.772436 10.178503 1.112773 2.167177 2.157701 2.159340 2.733583 3.537441 2.803447 3.897775 2.938369 4.890761 4.164991 5.000993 6.898377 8.338346 9.825670 12.039839 11.515359 12.438226 0.000000 6.257676 8.993465 11.003406 10.930967 2.177560 1.109350 2.666528 3.508881 2.163549 3.324950 4.769311 3.356084 2.777939 4.550375 4.144618 4.866783 6.992740 8.445438 10.309687 12.313645 12.244621 12.943836 2.547645 0.000000 6.225948 8.987328 10.943014 10.731017 2.191505 1.107326 2.893605 2.775740 2.160199 2.928643 4.255992 2.660829 3.444219 4.061103 4.623921 4.865619 7.261696 8.590720 10.213279 12.179614 11.987784 12.717369 3.082162 1.777978 0.000000 8.669404 10.888145 13.150488 12.441101 2.184414 3.520858 1.107678 2.858382 4.736903 2.174714 2.809753 5.757773 5.254964 6.969870 6.562444 7.319499 9.327965 10.757905 12.172267 14.394293 13.755553 14.733251 2.443793 3.669337 3.907605 0.000000 8.219551 10.695563 12.865798 12.486075 2.176157 2.763034 1.109805 3.535875 4.107306 2.175836 4.126980 5.306862 4.554050 6.550562 5.957049 6.827015 8.841849 10.326029 12.027153 14.165972 13.822694 14.668894 2.458486 2.395602 3.235529 1.770985 0.000000 7.058672 9.331123 11.433608 10.666817 2.187361 2.824110 2.878016 1.109534 3.555470 2.871953 2.182321 3.748305 4.685505 4.949865 5.705231 5.812658 8.112612 9.342115 10.471653 12.570527 11.885097 12.833212 3.083040 3.779095 2.573314 3.274582 3.877106 0.000000 5.620243 7.697513 9.877979 9.039835 2.170181 2.729603 3.534865 1.107231 2.724096 4.169760 2.173098 2.913760 3.537901 3.819509 4.324617 4.439518 6.568508 7.787480 8.861051 11.027687 10.292052 11.271697 2.488307 3.772787 3.007466 3.851254 4.334219 1.770881 0.000000 8.985674 11.433145 13.545745 12.898189 2.915371 3.621446 2.207124 2.886976 4.953727 1.105370 3.345848 5.482164 6.024400 6.839488 7.291720 7.641634 9.970120 11.300722 12.631367 14.730217 14.142890 15.064169 3.891448 4.047598 3.228507 2.547182 3.108359 2.323165 3.903083 0.000000 8.545905 11.245861 13.264479 12.939342 2.907381 2.880046 2.208120 3.561579 4.347229 1.105249 4.516362 4.998441 5.416604 6.404364 6.745253 7.164403 9.510689 10.884426 12.487787 14.502489 14.206052 14.997897 3.900084 2.929350 2.357597 3.107530 2.550361 3.117517 4.381271 1.786064 0.000000 9.896602 12.447531 14.576520 14.081362 3.568649 4.159089 2.195054 4.180374 5.663662 1.105623 4.564804 6.477042 6.536756 7.862095 7.918059 8.499962 10.751617 12.168933 13.713970 15.821737 15.369894 16.250279 4.344873 4.105837 3.940686 2.505181 2.504401 3.901199 5.214039 1.783098 1.782659 0.000000 8.618311 10.511047 12.777163 11.709112 2.929537 4.382129 2.884187 2.209930 5.227466 3.336695 1.105524 5.814094 5.902639 6.883858 6.965033 7.401289 9.400211 10.677079 11.673092 13.909369 12.948005 14.044790 3.253926 5.035864 4.570178 2.309327 3.900383 2.535636 3.106756 2.828671 4.237850 3.896419 0.000000 7.476210 9.098629 11.418199 10.279056 2.836844 4.259946 3.447681 2.198006 4.655064 4.447601 1.106871 5.303241 4.974363 6.119328 5.838671 6.359642 8.082618 9.337440 10.269727 12.552543 11.539681 12.665470 2.584812 4.948692 4.789049 2.969655 4.245866 3.108527 2.564328 4.199755 5.188268 5.148764 1.786646 0.000000 7.805550 9.413580 11.630540 10.372000 3.553117 4.760134 4.174279 2.197077 5.139229 4.623533 1.105676 5.364657 5.813605 6.188271 6.589832 6.756022 8.646011 9.771309 10.470577 12.676977 11.549576 12.694485 3.785787 5.663957 4.917609 3.861751 5.195135 2.547176 2.481861 3.972846 5.286191 5.393612 1.783432 1.785850 0.000000 4.551222 7.235913 9.020129 8.819809 3.748233 2.775615 4.980342 3.536758 2.178990 5.112770 4.997311 1.096846 3.423865 2.165101 3.917843 3.431631 5.857901 6.949544 8.326791 10.171490 9.992541 10.668567 4.327584 3.650219 2.421757 5.806264 5.451846 3.348579 2.976141 5.046112 4.625660 6.189552 5.699385 5.494186 5.239461 0.000000 4.660542 7.014362 9.115419 9.035284 3.247766 2.757876 4.308939 4.275866 2.175658 5.503210 5.241826 3.425338 1.097549 3.911933 2.167431 3.431725 4.955984 6.472128 8.384372 10.458572 10.384007 11.093205 2.653004 2.644403 3.798006 4.884900 4.059801 5.037824 4.011474 6.054412 5.403947 6.303630 5.865155 4.919851 6.040384 4.336982 0.000000 2.564180 5.035946 6.597351 6.584223 5.661417 4.757092 7.101919 5.377152 3.466890 7.502600 6.608320 2.189160 3.908670 1.094374 3.434615 2.165193 4.027548 4.778121 5.999017 7.708131 7.692021 8.250069 5.849741 5.490206 4.766000 7.821632 7.480962 5.471257 4.445466 7.441408 7.075450 8.588958 7.530875 6.837910 6.667415 2.514337 5.006091 0.000000 2.794354 4.753550 6.768035 6.907331 5.322144 4.728313 6.622985 5.874316 3.454729 7.749892 6.778918 3.915204 2.171434 3.452104 1.094364 2.194527 2.592733 4.097110 6.118843 8.123194 8.231133 8.830892 4.724323 4.857478 5.576253 7.138429 6.508622 6.626425 5.186051 8.137237 7.584457 8.645394 7.637672 6.369031 7.301243 5.012043 2.479921 4.347587 0.000000 2.119197 3.362031 4.823760 5.661381 7.463817 6.651940 8.824975 7.837691 5.214284 9.803897 8.817714 5.123974 4.232428 4.091119 2.878996 2.774729 1.110683 2.158325 4.549175 6.182757 6.838556 7.122998 7.000130 6.815123 7.292046 9.415785 8.736408 8.449090 6.995244 10.130770 9.495138 10.748150 9.751775 8.485359 9.178705 6.122992 4.750177 4.516301 2.387059 0.000000 2.128195 2.511483 4.619427 4.645736 7.057831 6.590597 8.501048 7.189886 5.161697 9.584309 7.924794 5.082680 4.176513 4.061282 2.828157 2.742249 1.108148 2.166566 3.863300 5.940273 5.953302 6.564844 6.481099 6.950273 7.306838 8.917887 8.567333 7.916353 6.270079 9.782230 9.459111 10.555692 8.929433 7.482645 8.166741 6.085040 4.693973 4.498808 2.338524 1.807561 0.000000 2.531921 2.130909 2.603094 3.983669 9.096311 8.266114 10.575917 9.095340 6.747403 11.370400 10.066562 6.113538 6.158649 4.746895 4.801206 3.912290 2.177336 1.103177 2.700932 3.890388 4.899692 4.920743 8.800613 8.660950 8.671102 11.179536 10.683897 9.540566 8.093056 11.498346 11.010124 12.403996 11.091462 9.870196 10.167587 6.866177 6.936312 4.542414 4.690139 2.639647 3.076493 0.000000 3.366298 2.118780 2.711362 4.010787 9.506381 8.820902 10.946455 9.638069 7.330378 11.933560 10.465951 7.005619 6.432849 5.748756 5.022508 4.587153 2.177122 1.105639 2.750138 4.004445 4.954660 5.012126 9.010991 9.107736 9.413444 11.451240 10.956860 10.251740 8.676515 12.144447 11.673282 12.918847 11.484302 10.084687 10.643655 7.909744 6.984858 5.817308 4.522776 2.409909 2.638361 1.794935 0.000000 6.699241 4.446753 2.091512 3.884580 13.167148 12.470414 14.692455 12.944229 10.951311 15.489328 13.719053 10.199382 10.378512 8.794028 8.998470 8.105557 6.178612 4.663788 3.296835 1.095471 3.421141 2.193808 12.830335 12.942712 12.835213 15.201287 14.881069 13.376043 11.869941 15.497839 15.178355 16.550426 14.802686 13.473842 13.610883 10.821911 11.120905 8.334685 8.759400 6.657544 6.667315 4.328781 4.460059 0.000000 7.078149 4.386178 3.873126 2.084383 12.319202 12.107356 13.855141 11.696079 10.716944 14.702595 12.032636 9.985388 10.269487 8.741428 9.064056 8.218263 6.787837 5.702582 3.287583 3.418760 1.095609 2.197751 11.931795 12.829766 12.509556 14.094500 14.290199 12.192913 10.610529 14.477917 14.667431 15.765798 13.132336 11.723374 11.655980 10.520925 10.999822 8.312875 8.946279 7.738788 6.693943 5.905349 5.947876 4.362809 0.000000 7.842117 5.182946 3.422713 3.427485 13.848822 13.387840 15.401875 13.376910 11.911068 16.205371 13.924134 11.108248 11.421077 9.744848 10.099089 9.173235 7.442954 6.036605 3.808599 2.191682 2.197303 1.092034 13.498886 14.011012 13.745669 15.775984 15.737099 13.817428 12.274989 16.066045 16.024682 17.283912 15.029026 13.660440 13.636409 11.654588 12.182853 9.224808 9.922005 8.184711 7.654030 5.931773 6.029832 2.560564 2.562613 0.000000 C18H24N2O2 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 0 0 0 276.2047999999998 AuxInfo=1/0/N:10,11,7,8,22,12,13,14,15,20,21,17,18,6,5,9,16,19,3,4,1,2/E:(1,2)(3,4)(6,7)(8,9)(10,11)(19,20)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.3,17.3,18.3,19.2,20.2/rA:46OON2N2CCCCC3CCC3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s7;s8;s9;s9;s12;s13;s1s14s15;s1;s2s17;s2s3s4;s3;s4;s20s21;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;s12;s13;s14;s15;s17;s17;s18;s18;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7739148 0.0722732 0.0689106 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= 16290 NPrTT= 82344 LenC2= 12129 LenP2D= 37442. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 7.15D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 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= 247 249 250 250 250 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -958.574698381795 -958.719415105534 -0.144716723739 -958.939005703735 -0.219590598201 -958.946089121043 -0.007083417308 -958.963514079694 -0.017424958652 -958.965218123358 -0.001704043663 -958.965271337627 -0.000053214269 -958.965277692270 -0.000006354643 -958.965302345666 -0.000024653396 -958.965302324414 0.000000021252 -958.965302569841 -0.000000245427 -958.965302639819 -0.000000069978 -958.965302654745 -0.000000014926 -958.965302655692 -0.000000000948 -958.965302655794 -0.000000000102 -958.965302655791 0.000000000004 -958.965302656 16 9.541809087038e+02 -5.469728446228e+03 1.937940975880e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=659645279. IVT= 237778 IEndB= 237778 NGot= 939524096 MDV= 289611238 LenX= 289611238 LenY= 289538973 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= 36046 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= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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= 939523364 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=659421145. 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= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 1.51D-14 1.00D-09 XBig12= 4.61D+02 1.15D+01. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 1.51D-14 1.00D-09 XBig12= 1.73D+02 2.97D+00. 138 vectors produced by pass 2 Test12= 1.51D-14 1.00D-09 XBig12= 7.17D-01 1.02D-01. 138 vectors produced by pass 3 Test12= 1.51D-14 1.00D-09 XBig12= 3.34D-04 1.90D-03. 76 vectors produced by pass 4 Test12= 1.51D-14 1.00D-09 XBig12= 5.13D-08 2.47D-05. 8 vectors produced by pass 5 Test12= 1.51D-14 1.00D-09 XBig12= 4.47D-12 2.44D-07. 2 vectors produced by pass 6 Test12= 1.51D-14 1.00D-09 XBig12= 1.12D-15 3.11D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 638 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 219.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 317.006 -5.814 180.028 -11.588 8.446 160.823 481.741 -7.902 317.780 -35.190 24.520 312.827 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3640.400S 2017-10-15T02:43:12.000+02:00 -18.80543 -18.78655 -14.01860 -14.01558 -10.02712 -9.96478 -9.96305 -9.96153 -9.96071 -9.95708 -9.92935 -9.90158 -9.90145 -9.89959 -9.89794 -9.89585 -9.89248 -9.88792 -9.88434 -9.87835 -9.87634 -9.87332 -1.00131 -0.96373 -0.90677 -0.83217 -0.77269 -0.73729 -0.72950 -0.70701 -0.67597 -0.67110 -0.66243 -0.62799 -0.61519 -0.60102 -0.57490 -0.56625 -0.54608 -0.54066 -0.51751 -0.50330 -0.48464 -0.48136 -0.47410 -0.45380 -0.43242 -0.42504 -0.41530 -0.40831 -0.40583 -0.39497 -0.39165 -0.38658 -0.38262 -0.37366 -0.37148 -0.36720 -0.36191 -0.35821 -0.34930 -0.32949 -0.32667 -0.31587 -0.31075 -0.30651 -0.30447 -0.30126 -0.29418 -0.29350 -0.28979 -0.27739 -0.27550 -0.26719 -0.26290 -0.25734 -0.25567 -0.22852 -0.22057 -0.20826 -0.18272 -0.08580 -0.05913 -0.03320 -0.01844 0.04858 0.05801 0.06306 0.08101 0.08328 0.09305 0.09710 0.09910 0.10481 0.11240 0.11396 0.11774 0.12162 0.12670 0.13465 0.14039 0.14545 0.14615 0.15312 0.15923 0.15943 0.16436 0.16996 0.17133 0.17587 0.17839 0.18120 0.18281 0.18649 0.18805 0.19086 0.20065 0.20715 0.21124 0.21378 0.22382 0.22915 0.23139 0.23196 0.23421 0.23775 0.23904 0.24850 0.25965 0.27692 0.28077 0.28777 0.29251 0.29521 0.29704 0.30225 0.30828 0.31175 0.31229 0.31804 0.32171 0.32345 0.33037 0.33315 0.33994 0.34361 0.35276 0.35602 0.35844 0.36604 0.37116 0.37402 0.38038 0.39349 0.39662 0.40075 0.40630 0.40910 0.41169 0.41670 0.42056 0.42542 0.43187 0.44012 0.44546 0.44704 0.45729 0.46646 0.47566 0.48362 0.49450 0.50212 0.52595 0.53491 0.54477 0.54986 0.55652 0.55900 0.56125 0.57033 0.59131 0.60166 0.60892 0.62862 0.63429 0.64559 0.64988 0.66715 0.67845 0.70399 0.71841 0.74926 0.76446 0.78012 0.78109 0.78952 0.79342 0.84157 0.84661 0.85570 0.87821 0.88172 0.89348 0.89656 0.91532 0.91789 0.93040 0.94028 0.95083 0.96393 0.98356 1.00754 1.03165 1.03488 1.03820 1.05297 1.07352 1.07677 1.08190 1.08771 1.09446 1.11099 1.11455 1.11897 1.13099 1.15236 1.16164 1.17886 1.18080 1.19377 1.21001 1.21979 1.24732 1.28226 1.28782 1.31369 1.35502 1.36057 1.37694 1.41667 1.42860 1.44087 1.44773 1.50140 1.75260 1.81306 22.32400 22.33110 22.41145 22.49087 22.50341 22.50565 22.55225 22.58203 22.58841 22.60992 22.63150 22.64335 22.65566 22.68379 22.69206 22.70800 22.72779 22.79455 31.48267 31.51171 41.52499 41.57093 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 44 45 46 O O N N 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 H H -0.264143 -0.205791 -0.068197 -0.003351 0.013466 -0.624911 -0.409857 -0.396774 0.515480 -0.718357 -0.715190 -0.412316 -0.412921 -0.382351 -0.355311 0.344613 -0.289379 -0.289421 0.055773 -0.259708 -0.277798 -0.176343 0.206568 0.202652 0.211565 0.209221 0.192987 0.190983 0.226983 0.221642 0.225902 0.213315 0.216057 0.210707 0.215943 0.233990 0.228306 0.247726 0.241641 0.199833 0.229560 0.249399 0.215632 0.250193 0.252565 0.239416 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 22 O O N N C C C C C C C C C C C C C C C C C C -0.264143 -0.205791 -0.068197 -0.003351 0.220034 -0.210694 -0.007649 0.021193 0.515480 -0.057498 -0.072482 -0.178326 -0.184615 -0.134625 -0.113669 0.344613 0.140014 0.175611 0.055773 -0.009515 -0.025233 0.063072 0.00000 -8.64928044e-01 -5.57727332e-01 -2.39656829e-01 3.17005634e+02 -5.81359111e+00 1.80027557e+02 -1.15882373e+01 8.44607128e+00 1.60823111e+02 -5.6773 -0.0007 -0.0001 0.0009 2.4336 3.6367 13.7849 19.3611 22.4937 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.5734 19.1625 22.4756 39.5476 46.2535 51.8583 76.9703 89.5145 100.6464 112.6576 132.9309 167.7795 176.0192 193.2183 207.2864 220.9191 236.5730 265.4323 282.4479 308.0327 335.2752 340.6482 407.1059 410.1309 416.4119 422.9263 455.6112 462.2536 509.3183 517.7882 528.4206 581.8628 614.9143 633.1010 636.6662 708.3274 740.1114 746.0469 772.7279 783.7197 785.9106 804.6056 808.3423 814.9538 821.4951 843.5116 880.3581 897.0663 914.8799 931.3825 940.6038 949.7639 953.8280 961.4814 968.7673 974.7266 1004.1848 1005.3282 1020.4104 1028.3060 1039.2796 1056.2631 1058.5902 1083.1911 1083.7809 1108.9039 1119.6920 1133.1319 1149.9319 1180.8683 1203.6689 1204.7278 1215.7211 1224.1200 1238.7662 1249.3507 1255.1733 1259.8838 1264.4652 1283.2546 1301.6475 1304.0713 1312.5277 1332.8824 1346.0483 1353.6281 1357.3963 1371.9383 1387.6835 1390.3654 1394.5823 1397.6661 1409.4862 1416.5232 1453.0126 1459.9781 1465.1618 1468.5431 1474.8287 1478.8263 1484.9197 1488.2130 1494.2053 1500.8989 1514.9252 1549.9942 1583.8526 1623.1110 2939.5231 2958.7032 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