Gaussian 09 GINC-KIMIK2019 CBGUSER 000180347 EM64L-G09RevD.01 6-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 246.15409999999986 0 1 AuxInfo=1/0/N:17,18,19,13,11,12,9,8,7,10,6,15,14,16,5,2,4,3,1/E:(1,2,3)/CRV:12.3,13.3,17.1,18.1/rA:42OOO1O1NCCCCCCCCC3C3CCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7s8;s6;s7;s10;s11s12;s1s3s5;s2s4s10;s1;s16;s16;s16;s6;s7;s8;s8;s9;s9;s10;s11;s11;s12;s12;s13;s13;s2;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23283.inp" -scrdir="/scratch/" chk=000180347.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 000180347 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 16 16 16 16 14 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 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 16 16 16 17 17 17 18 18 18 19 19 19 14 16 15 33 14 15 6 7 14 8 10 20 9 11 21 9 22 23 24 25 12 15 26 13 27 28 13 29 30 31 32 17 18 19 34 35 36 37 38 39 40 41 42 1.3703 1.499 1.3819 0.9921 1.2177 1.2081 1.4862 1.4997 1.4005 1.5504 1.5634 1.1222 1.5475 1.5396 1.1193 1.5431 1.1017 1.1047 1.1041 1.1018 1.5397 1.514 1.1237 1.5336 1.1069 1.1125 1.5329 1.1112 1.1103 1.107 1.1097 1.5204 1.5269 1.5197 1.1016 1.0943 1.1002 1.0968 1.1 1.0945 1.1038 1.094 1.096 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 15 6 6 7 5 5 5 8 8 10 5 5 5 9 9 11 6 6 6 9 9 22 7 7 7 8 8 24 6 6 6 12 12 15 7 7 7 13 13 27 10 10 10 13 13 29 11 11 11 12 12 31 1 1 3 2 2 4 1 1 1 17 17 18 16 16 16 34 34 35 16 16 16 37 37 38 16 16 16 40 40 41 1 2 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 16 33 7 14 14 8 10 20 10 20 20 9 11 21 11 21 21 9 22 23 22 23 23 8 24 25 24 25 25 12 15 26 15 26 26 13 27 28 27 28 28 13 29 30 29 30 30 12 31 32 31 32 32 3 5 5 4 10 10 17 18 19 18 19 19 34 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 120.4148 112.8146 109.8078 123.2348 120.5374 102.8469 113.7116 108.4153 111.5446 111.2552 108.9522 102.4361 112.0872 107.8658 113.4551 111.5865 109.1665 106.9976 111.9616 109.8348 111.3222 110.5198 106.2437 106.7561 110.2175 111.5056 110.4934 111.4669 106.4504 115.5219 110.0284 107.293 108.4027 108.4776 106.7619 114.3524 109.0245 108.3864 109.5165 109.7618 105.4119 114.072 109.8432 108.4416 110.1241 109.3363 104.577 113.6372 110.0766 108.4314 110.1631 108.6373 105.551 125.238 109.3335 125.2869 119.0309 109.5664 131.3437 107.5858 99.7145 108.5163 112.8443 113.788 113.1932 111.0211 111.6584 111.4519 107.4816 107.491 107.5261 111.1683 110.952 111.1254 107.4262 108.1426 107.8704 111.0121 111.7242 111.6866 107.4427 106.6705 108.0634 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D122 D123 D124 D125 D126 D127 D128 16 16 14 14 14 33 33 7 7 7 14 14 14 6 6 6 14 14 14 6 6 7 7 5 5 5 10 10 10 20 20 20 5 5 5 8 8 8 20 20 20 5 5 5 11 11 11 21 21 21 5 5 5 9 9 9 21 21 21 6 6 6 22 22 22 23 23 23 6 6 6 15 15 15 26 26 26 6 6 12 12 26 26 7 7 7 27 27 27 28 28 28 10 10 10 29 29 29 30 30 30 1 1 1 18 18 18 19 19 19 1 1 1 17 17 17 19 19 19 1 1 1 17 17 17 18 18 18 1 1 1 1 1 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 14 14 16 16 16 15 15 6 6 6 6 6 6 7 7 7 7 7 7 14 14 14 14 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 3 5 17 18 19 4 10 8 10 20 8 10 20 9 11 21 9 11 21 1 3 1 3 9 22 23 9 22 23 9 22 23 12 15 26 12 15 26 12 15 26 8 24 25 8 24 25 8 24 25 13 27 28 13 27 28 13 27 28 7 24 25 7 24 25 7 24 25 13 29 30 13 29 30 13 29 30 2 4 2 4 2 4 12 31 32 12 31 32 12 31 32 11 31 32 11 31 32 11 31 32 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 42 7.2348 -176.9096 61.4917 179.3604 -62.0384 -3.4245 179.0554 32.5905 -88.1765 150.4841 -175.5653 63.6677 -57.6718 -33.7335 88.229 -151.5677 173.5407 -64.4969 55.7065 21.128 -163.0189 170.1007 -14.0462 -17.8021 -140.0266 102.1928 104.4388 -17.7857 -135.5663 -133.6748 104.1007 -13.6799 22.1122 -101.0076 143.2083 -93.641 143.2392 27.4551 143.1517 20.0319 -95.7522 20.5697 -99.4641 142.5361 -100.4555 139.5107 21.511 135.7271 15.6933 -102.3064 -59.6841 177.3625 63.1046 55.7458 -67.2076 178.5345 -179.1275 57.9191 -56.3387 -1.8683 117.9878 -123.8591 120.7556 -119.3883 -1.2352 -121.4232 -1.5671 116.5859 54.6771 -69.5051 176.7672 178.6516 54.4694 -59.2584 -65.777 170.0408 56.313 -58.5635 124.325 174.2372 -2.8742 57.5548 -119.5566 65.0606 -59.0342 -174.0379 -172.2526 63.6526 -51.3512 -56.9791 178.9261 63.9224 -86.6083 37.4397 152.6059 37.4231 161.4711 -83.3627 151.7946 -84.1575 31.0087 52.6572 172.5822 -67.1414 -56.3446 63.5804 -176.1432 172.9078 -67.1672 53.1092 51.4225 -68.06 171.926 165.2972 45.8146 -74.1993 -63.6568 176.8606 56.8467 64.999 -175.0873 -53.9126 -54.7261 65.1877 -173.6377 174.6989 -65.3874 55.7873 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 252 252 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12880 NPrTT= 64729 LenC2= 12043 LenP2D= 39259. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 1.35D-03 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00057 0.00221 0.00376 0.00416 0.00501 0.00517 0.00633 0.00694 0.01214 0.01359 0.01734 0.01799 0.01929 0.02132 0.02888 0.03240 0.03370 0.03480 0.03624 0.03963 0.04051 0.04397 0.04430 0.04555 0.04646 0.04884 0.04976 0.05281 0.05373 0.05401 0.05591 0.05640 0.05669 0.05724 0.05727 0.05830 0.05842 0.05892 0.06236 0.06618 0.06653 0.07148 0.07282 0.07559 0.07767 0.08093 0.08311 0.08622 0.08718 0.08755 0.08933 0.09531 0.10102 0.12511 0.14052 0.15048 0.15750 0.15925 0.15997 0.16000 0.16001 0.16015 0.16029 0.16038 0.16072 0.16305 0.16756 0.17590 0.18418 0.19091 0.19622 0.24158 0.24975 0.25214 0.25510 0.25575 0.26133 0.26603 0.26819 0.27823 0.28061 0.28465 0.28554 0.28880 0.29680 0.30175 0.30228 0.30711 0.30963 0.31214 0.31284 0.31625 0.32003 0.32343 0.32484 0.32582 0.32636 0.32940 0.32996 0.33160 0.33227 0.33303 0.33495 0.33505 0.33568 0.33686 0.33850 0.34084 0.34160 0.34273 0.34348 0.34425 0.35024 0.42771 0.46528 0.47811 0.49234 0.52329 0.78434 0.99463 RFO step: Lambda=-9.98188427D-08. 1 2 0.00143276 0.00000079 0.00000067 0.00000049 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 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 D122 D123 D124 D125 D126 D127 D128 2.65519 2.87898 2.65955 1.88033 2.38890 2.36347 2.78762 2.80578 2.60492 2.96007 2.99417 2.07985 2.93319 2.92882 2.08529 2.95002 2.08519 2.08487 2.08573 2.08644 2.92923 2.88017 2.09613 2.93079 2.09553 2.09330 2.93250 2.09006 2.09176 2.09591 2.09298 2.91356 2.90934 2.91411 2.08694 2.08945 2.08108 2.08655 2.08590 2.08764 2.08065 2.08945 2.08785 2.09306 1.90264 1.94658 2.20827 2.12548 1.80274 1.95563 1.91371 1.96801 1.93965 1.88384 1.78191 1.94112 1.89042 1.99142 1.95958 1.89554 1.86053 1.93453 1.91912 1.94732 1.93467 1.86851 1.84473 1.91369 1.94440 1.92409 1.95825 1.87894 2.00373 1.93644 1.84407 1.91908 1.91492 1.83671 2.01473 1.88562 1.88418 1.91014 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0.00163 0.00168 0.00141 0.00159 0.00165 0.00047 0.00016 0.00019 0.00041 0.00010 0.00013 0.00041 0.00010 0.00013 0.00115 0.00135 0.00123 0.00128 0.00147 0.00136 0.00128 0.00147 0.00136 0.00052 0.00050 0.00048 0.00050 0.00049 0.00046 0.00051 0.00050 0.00047 -0.00162 -0.00170 -0.00177 -0.00175 -0.00183 -0.00189 -0.00187 -0.00195 -0.00201 -0.00019 -0.00012 -0.00025 0.00012 0.00018 0.00005 0.00006 0.00013 0.00000 -0.00020 0.00013 -0.00027 0.00006 -0.00019 0.00014 -0.00007 -0.00005 0.00011 0.00007 0.00010 0.00025 -0.00001 0.00001 0.00017 -0.00024 -0.00025 -0.00035 -0.00036 -0.00038 -0.00047 -0.00024 -0.00025 -0.00035 -0.00018 -0.00037 -0.00017 -0.00030 -0.00049 -0.00029 -0.00020 -0.00039 -0.00019 0.00020 0.00003 0.00019 0.00046 0.00029 0.00045 0.00024 0.00007 0.00023 -0.00030 -0.00040 -0.00030 -0.00050 -0.00061 -0.00050 -0.00019 -0.00030 -0.00019 0.00007 -0.00004 -0.00009 0.00000 -0.00003 -0.00005 0.00016 -0.00017 0.00000 -0.00002 -0.00034 0.00005 -0.00011 0.00003 0.00000 0.00004 0.00000 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-0.00041 2.65527 2.87893 2.65946 1.88033 2.38887 2.36341 2.78778 2.80560 2.60493 2.96005 2.99384 2.07990 2.93308 2.92885 2.08530 2.95006 2.08519 2.08489 2.08571 2.08646 2.92934 2.88024 2.09618 2.93083 2.09551 2.09334 2.93253 2.09005 2.09175 2.09592 2.09301 2.91363 2.90935 2.91403 2.08699 2.08940 2.08104 2.08653 2.08591 2.08761 2.08067 2.08947 2.08785 2.09313 1.90282 1.94649 2.20840 2.12538 1.80287 1.95554 1.91365 1.96798 1.93973 1.88382 1.78200 1.94094 1.89052 1.99142 1.95958 1.89554 1.86048 1.93454 1.91926 1.94724 1.93479 1.86838 1.84457 1.91379 1.94452 1.92403 1.95831 1.87890 2.00355 1.93669 1.84411 1.91928 1.91471 1.83660 2.01473 1.88581 1.88413 1.91005 1.89955 1.86377 2.02596 1.89937 1.87284 1.90743 1.90698 1.84235 1.99887 1.92873 1.87279 1.92932 1.88195 1.84410 2.19599 1.91930 2.16786 2.11787 1.93140 2.23366 1.90643 1.77904 1.91094 1.94017 1.97070 1.94655 1.91982 1.90928 1.93622 1.89132 1.90856 1.89794 1.92940 1.92258 1.91512 1.90667 1.89510 1.89440 1.93315 1.90924 1.92787 1.90093 1.90314 1.88875 0.08951 -3.06235 1.05221 3.10610 -1.11399 -0.05692 3.10691 0.47708 -1.64588 2.54604 -2.74589 1.41434 -0.67694 -0.60433 1.52642 -2.67505 2.61417 -1.53827 0.54346 0.05815 -3.09351 3.11068 -0.04098 -0.14592 -2.26818 1.95254 1.96863 -0.15362 -2.21609 -2.19667 1.96426 -0.09820 0.51173 -1.67755 2.62380 -1.51349 2.58042 0.59858 2.62036 0.43108 -1.55075 0.46691 -1.60661 2.59835 -1.62888 2.58078 0.50256 2.48797 0.41444 -1.66378 -0.97819 -3.12245 1.15111 1.02596 -1.11831 -3.12793 -3.05691 1.08201 -0.92762 -0.20252 1.86419 -2.32509 1.91165 -2.30482 -0.21091 -2.29096 -0.22424 1.86967 0.82498 -1.33467 2.96288 3.02330 0.86366 -1.12198 -1.24793 2.87561 0.88998 -1.05279 2.11289 2.99465 -0.12285 0.93377 -2.18373 1.11035 -1.08221 -3.08464 -3.04148 1.04915 -0.95329 -1.01065 3.07997 1.07753 -1.45893 0.73332 2.74119 0.69652 2.88877 -1.38655 2.70442 -1.38651 0.62136 0.92730 3.00281 -1.18662 -1.02235 1.05317 -3.13626 3.05793 -1.14974 0.94401 1.00984 -1.09907 3.09953 3.03935 0.93044 -1.15414 -1.02764 -3.13655 1.06206 1.14409 -3.04357 -0.96636 -0.98400 1.11152 -3.09445 3.09969 -1.08798 0.98924 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000077 0.000013 0.006178 0.001433 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.155801e-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 1 1 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 16 16 16 17 17 17 18 18 18 19 19 19 14 16 15 33 14 15 6 7 14 8 10 20 9 11 21 9 22 23 24 25 12 15 26 13 27 28 13 29 30 31 32 17 18 19 34 35 36 37 38 39 40 41 42 1.4051 1.5235 1.4074 0.995 1.2642 1.2507 1.4751 1.4848 1.3785 1.5664 1.5844 1.1006 1.5522 1.5499 1.1035 1.5611 1.1034 1.1033 1.1037 1.1041 1.5501 1.5241 1.1092 1.5509 1.1089 1.1077 1.5518 1.106 1.1069 1.1091 1.1076 1.5418 1.5396 1.5421 1.1044 1.1057 1.1013 1.1042 1.1038 1.1047 1.101 1.1057 1.1048 -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 = -0.0001|-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 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 14 15 6 6 7 5 5 5 8 8 10 5 5 5 9 9 11 6 6 6 9 9 22 7 7 7 8 8 24 6 6 6 12 12 15 7 7 7 13 13 27 10 10 10 13 13 29 11 11 11 12 12 31 1 1 3 2 2 4 1 1 1 17 17 18 16 16 16 34 34 35 16 16 16 37 37 38 16 16 16 40 40 41 1 2 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 16 33 7 14 14 8 10 20 10 20 20 9 11 21 11 21 21 9 22 23 22 23 23 8 24 25 24 25 25 12 15 26 15 26 26 13 27 28 27 28 28 13 29 30 29 30 30 12 31 32 31 32 32 3 5 5 4 10 10 17 18 19 18 19 19 34 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 119.9238 109.0132 111.5307 126.5245 121.7807 103.2896 112.0495 109.6474 112.7585 111.1338 107.9363 102.0962 111.2181 108.3133 114.1001 112.2754 108.6066 106.6005 110.8402 109.9573 111.5733 110.8486 107.058 105.6954 109.6465 111.4059 110.2424 112.1996 107.6555 114.8051 110.9496 105.6576 109.9552 109.7166 105.236 115.4355 108.038 107.9555 109.4431 108.8371 106.7883 116.0963 108.8231 107.2987 109.2821 109.2611 105.5557 114.5167 110.5104 107.306 110.5474 107.8231 105.6641 125.8236 109.9664 124.2073 121.347 110.6603 127.9789 109.2163 101.9284 109.4949 111.1783 112.9165 111.5204 109.9975 109.3973 110.9326 108.3728 109.3572 108.7325 110.5421 110.1684 109.7291 109.2318 108.5833 108.5417 110.7611 109.3839 110.4564 108.926 109.0417 108.2179 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D121 D122 D123 D124 D125 D126 D127 16 16 14 14 14 33 33 7 7 7 14 14 14 6 6 6 14 14 14 6 6 7 7 5 5 5 10 10 10 20 20 20 5 5 5 8 8 8 20 20 20 5 5 5 11 11 11 21 21 21 5 5 5 9 9 9 21 21 21 6 6 6 22 22 22 23 23 23 6 6 6 15 15 15 26 26 26 6 6 12 12 26 26 7 7 7 27 27 27 28 28 28 10 10 10 29 29 29 30 30 30 1 1 1 18 18 18 19 19 19 1 1 1 17 17 17 19 19 19 1 1 1 17 17 17 18 18 1 1 1 1 1 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 14 14 16 16 16 15 15 6 6 6 6 6 6 7 7 7 7 7 7 14 14 14 14 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 3 5 17 18 19 4 10 8 10 20 8 10 20 9 11 21 9 11 21 1 3 1 3 9 22 23 9 22 23 9 22 23 12 15 26 12 15 26 12 15 26 8 24 25 8 24 25 8 24 25 13 27 28 13 27 28 13 27 28 7 24 25 7 24 25 7 24 25 13 29 30 13 29 30 13 29 30 2 4 2 4 2 4 12 31 32 12 31 32 12 31 32 11 31 32 11 31 32 11 31 32 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 5.1497 -175.4259 60.3005 177.9889 -63.8133 -3.2467 177.9994 27.3796 -94.2568 145.9147 -157.2423 81.1213 -38.7072 -34.6221 87.4628 -153.2605 149.7466 -88.1684 31.1083 3.3503 -177.214 178.2915 -2.2728 -8.4331 -130.0359 111.7897 112.7245 -8.8784 -127.0528 -125.9297 112.4675 -5.707 29.2992 -96.1183 150.3315 -86.7324 147.8501 34.2999 150.123 24.7055 -88.8446 26.7004 -92.1108 148.8211 -93.3888 147.8 28.7318 142.4889 23.6778 -95.3904 -56.0782 -178.9342 65.9247 58.7517 -64.1043 -179.2455 -175.1796 61.9643 -53.1768 -11.5283 106.8865 -133.1382 109.608 -131.9773 -12.0019 -131.1753 -12.7605 107.2149 47.274 -76.4676 169.772 173.208 49.4664 -64.294 -71.5074 164.751 50.9906 -60.3371 121.0129 171.5704 -7.0795 53.4786 -125.1713 63.6231 -62.0025 -176.7423 -174.2697 60.1047 -54.6351 -57.9062 176.4682 61.7284 -83.5744 42.0318 157.0805 39.9288 165.535 -79.4164 154.966 -79.4278 35.6208 53.1535 172.0838 -67.9678 -58.5486 60.3817 -179.6699 175.2301 -65.8396 54.1088 57.8404 -62.9814 177.5716 174.111 53.2891 -66.1578 -58.9 -179.7219 60.8312 65.578 -174.3496 -55.3394 -56.3419 63.7304 -177.2593 177.62 -62.3076 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 246.15409999999986 AuxInfo=1/0/N:17,18,19,13,11,12,9,8,7,10,6,15,14,16,5,2,4,3,1/E:(1,2,3)/CRV:12.3,13.3,17.1,18.1/rA:42OOO1O1NCCCCCCCCC3C3CCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7s8;s6;s7;s10;s11s12;s1s3s5;s2s4s10;s1;s16;s16;s16;s6;s7;s8;s8;s9;s9;s10;s11;s11;s12;s12;s13;s13;s2;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.532357 0.000000 2.299100 5.510094 0.000000 3.174004 2.233732 4.800808 0.000000 2.260451 4.043148 2.326881 4.150344 0.000000 2.709295 2.858201 3.662486 3.548299 1.486161 0.000000 3.670804 5.220849 2.894601 5.244128 1.499674 2.442989 0.000000 4.163110 3.912620 4.689016 4.912251 2.374230 1.550377 2.480527 0.000000 4.599591 5.235410 4.331685 5.801471 2.375580 2.486710 1.547515 1.543139 0.000000 3.170082 2.367131 4.225921 2.483539 2.553727 1.563386 3.285041 2.574498 3.463558 0.000000 4.266514 5.641831 3.248801 5.155390 2.521029 3.245697 1.539559 3.423820 2.581019 3.379552 0.000000 3.576714 3.698844 3.904500 2.852991 2.873379 2.624735 3.165959 3.476059 3.769859 1.539727 2.566438 0.000000 4.512122 4.938332 4.165851 4.380499 3.067205 3.118226 2.582478 3.357490 3.083315 2.577956 1.533568 1.532878 0.000000 1.370272 4.348410 1.217692 3.931774 1.400477 2.539970 2.518858 3.733583 3.719659 3.200292 3.129422 3.241283 3.741105 0.000000 2.967079 1.381948 4.645375 1.208070 3.434218 2.521431 4.520370 3.797173 4.836833 1.513984 4.646001 2.476842 3.876536 3.592276 0.000000 1.498963 4.378215 2.850950 3.548187 3.681235 4.176552 4.985936 5.656986 6.051438 4.380674 5.388395 4.574611 5.630117 2.490828 3.808197 0.000000 2.436316 4.908805 3.025542 3.378665 4.206353 4.750736 5.269153 6.237155 6.495580 4.533963 5.229412 4.257026 5.338194 2.982518 3.983426 1.520398 0.000000 2.313180 3.816479 4.268741 3.319945 4.524086 4.557539 5.967396 6.051291 6.776067 4.635950 6.449746 5.174793 6.434667 3.636256 3.641378 1.526921 2.538831 0.000000 2.450121 5.667935 2.943865 5.057143 4.271904 5.069988 5.441696 6.395887 6.575096 5.598161 6.021037 5.762405 6.586864 3.005522 5.212366 1.519666 2.546544 2.543341 0.000000 2.510201 2.370857 4.027407 3.532536 2.126465 1.122244 3.355060 2.219146 3.347156 2.200741 4.297147 3.483141 4.199389 2.823977 2.509546 3.891935 4.756039 3.969493 4.750205 0.000000 4.050833 6.121543 2.763534 6.102937 2.128822 3.349149 1.119329 3.353995 2.218616 4.329616 2.180526 4.156362 3.531626 2.769139 5.452651 5.227149 5.570764 6.352024 5.372035 4.085430 0.000000 4.919245 3.942500 5.538008 5.000928 3.266465 2.212474 3.242838 1.101717 2.198049 2.600561 3.809480 3.494880 3.333253 4.575545 3.863703 6.375480 6.820383 6.658034 7.266282 2.876100 4.212971 0.000000 4.548057 4.169313 5.253740 5.536627 2.983878 2.187796 3.242345 1.104744 2.190181 3.405784 4.406255 4.492645 4.458355 4.268291 4.379872 6.022100 6.820336 6.273256 6.629727 2.345260 3.894140 1.764980 0.000000 5.118511 5.954098 4.746232 6.693311 2.964590 3.222627 2.189698 2.189361 1.104100 4.426950 3.428559 4.828020 4.147645 4.226448 5.705072 6.549270 7.151735 7.280261 6.861565 3.849931 2.357996 2.931703 2.317105 0.000000 5.490167 5.834978 5.089676 6.299975 3.278933 3.271323 2.204271 2.199911 1.101778 3.877775 2.631888 3.950830 2.925267 4.570901 5.359142 6.916922 7.194016 7.657438 7.516041 4.226783 2.858973 2.347052 2.918403 1.766897 0.000000 4.238620 2.577596 5.274228 3.145161 3.400926 2.179770 3.868274 2.563141 3.626217 1.123728 3.915661 2.174916 2.868222 4.253353 2.129837 5.459508 5.616711 5.572398 6.681613 2.760845 4.968642 2.117118 3.351012 4.594177 3.818301 0.000000 5.324800 6.650527 4.075609 6.213363 3.464680 4.175514 2.169446 4.027021 2.879479 4.349935 1.106906 3.507711 2.170548 4.119399 5.687418 6.428736 6.234970 7.535412 6.954540 5.243899 2.486142 4.319876 4.961399 3.562089 2.589949 4.721408 0.000000 4.034093 5.948481 2.627633 5.104464 2.782492 3.767821 2.165279 4.280674 3.522593 3.817616 1.112513 2.799631 2.177895 2.857205 4.829492 4.907029 4.552406 6.125699 5.457774 4.701840 2.468487 4.756486 5.218010 4.269553 3.711640 4.553686 1.765632 0.000000 2.973197 3.989554 3.119270 2.710764 2.769296 2.959914 3.257057 4.083269 4.238212 2.183361 2.671211 1.111197 2.180951 2.636358 2.673281 3.744513 3.245930 4.539803 4.899367 3.671721 4.052575 4.338494 5.028187 5.204565 4.578884 3.096716 3.692891 2.457431 0.000000 4.384526 3.934669 4.842073 2.788369 3.966146 3.555840 4.241392 4.346810 4.741331 2.164508 3.463048 1.110292 2.170145 4.229767 2.690341 5.187669 4.660833 5.630234 6.492792 4.305054 5.230313 4.145408 5.349290 5.826085 4.777829 2.459571 4.270407 3.627664 1.757422 0.000000 5.103821 4.961618 4.970520 4.839849 3.428043 3.132060 2.835843 2.901833 2.733888 2.683390 2.177808 2.178306 1.107010 4.399168 4.125650 6.357402 6.230698 7.020224 7.323800 4.217220 3.850876 2.594479 3.982225 3.803950 2.321112 2.555115 2.533865 3.097894 3.082151 2.676518 0.000000 5.359875 5.762927 4.826866 4.912967 4.093482 4.202663 3.515594 4.427211 4.058691 3.469130 2.158555 2.160638 1.109695 4.587240 4.608536 6.319332 5.786422 7.165782 7.292826 5.261247 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6.004027 5.410692 6.129795 6.545990 7.405758 7.530533 6.747657 7.345529 7.169000 7.973054 4.124685 6.189523 2.175400 2.844394 2.805436 1.105691 5.659427 6.325485 8.309510 7.552508 7.510936 8.559751 7.734463 8.248883 6.860852 6.405376 7.942062 8.659705 8.712837 6.256403 3.858144 2.691563 3.160422 3.166107 3.808999 2.601457 1.795702 0.000000 2.716679 5.561845 3.554771 5.750956 4.405588 4.988134 5.569584 6.086183 6.277972 5.917175 6.652307 6.603064 7.293785 3.363102 5.567299 2.188514 3.524016 2.776678 1.104845 4.390421 5.398918 7.060544 6.059246 6.125015 7.359913 6.798152 7.530087 6.422276 6.065136 7.484516 7.794869 8.187443 5.603672 4.349888 3.866029 3.800802 2.567059 3.791648 3.123076 1.796305 1.790829 0.000000 0.5252249 0.3291687 0.2632908 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= 232 232 232 232 232 MxSgAt= 42 MxSgA2= 42. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F 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= 12880 NPrTT= 64729 LenC2= 11960 LenP2D= 38739. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 1.41D-03 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 231 231 231 231 231 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -901.303695921236 -901.291938083035 0.011757838201 -901.645213088385 -0.353275005350 -901.532857681591 0.112355406795 -901.777786070969 -0.244928389379 -901.812378796913 -0.034592725944 -901.812716010380 -0.000337213467 -901.812990595188 -0.000274584808 -901.813006657633 -0.000016062445 -901.813010294639 -0.000003637007 -901.812825962070 0.000184332569 -901.812827745250 -0.000001783180 -901.812827662059 0.000000083191 -901.812827843145 -0.000000181086 -901.812827848017 -0.000000004872 -901.812827849254 -0.000000001237 -901.812827849513 -0.000000000259 -901.812827849539 -0.000000000026 -901.812827849550 -0.000000000011 -901.812827850 19 8.981833161397e+02 -5.486677196379e+03 1.996594207843e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907023. IVT= 188554 IEndB= 188554 NGot= 939524096 MDV= 548272982 LenX= 548272982 LenY= 548216845 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.86226132e-01 6.41572153e-01 -5.87698719e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 8 8 8 8 7 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 0.001738785 0.015953696 -0.010376110 0.005133276 0.006595134 -0.028991826 -0.005003466 -0.052797987 0.037826123 -0.037692695 0.007094472 0.058218259 0.004776660 0.005426158 0.009968628 -0.008499145 -0.003932749 -0.015624741 -0.006868193 -0.012900961 -0.004211837 0.000505320 0.002781155 -0.009995161 0.004966321 -0.008537807 -0.002898096 -0.000425669 0.007750043 0.009929465 -0.002064395 -0.007927986 0.006768752 -0.003428729 0.003656108 0.006687909 0.005832089 0.000011000 0.006754953 0.026505505 0.031123304 -0.039204474 0.031992589 0.000174847 -0.039695227 0.002268929 0.004780600 -0.004266058 0.003309407 0.000922404 0.013541449 -0.006153931 0.007180707 0.000258569 -0.000885459 -0.014880137 0.000721227 0.010089366 -0.001811954 0.009241111 0.001639602 0.008658792 0.002010440 -0.000886031 0.002089379 0.000747571 -0.000464970 -0.000545338 0.000558349 -0.000948713 -0.000163689 0.000369018 0.000904098 -0.000967465 0.002299556 -0.009011752 -0.004864697 0.000770152 0.001729963 -0.000950319 -0.002187088 0.001641980 0.002042596 -0.002160815 0.002922628 0.001298908 -0.001175849 -0.000369138 -0.000183651 -0.003183008 0.001460719 0.001199404 -0.000105634 -0.000443166 -0.001239662 -0.001292677 -0.000942012 -0.000877393 0.004301835 -0.000476317 0.002524522 -0.002072863 -0.007811107 0.000627456 0.000712671 -0.000734164 -0.002813450 -0.000663180 0.000257239 -0.003545963 -0.004628951 0.000926767 0.000237787 0.002696614 -0.007058831 -0.000624957 0.001812983 -0.000609290 0.002288782 0.000982649 -0.007305084 0.002835861 0.002119467 -0.000518986 0.002313047 -0.006564158 0.058218259 0.012231464 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -901.830134804746 -901.830154444785 -0.000019640039 -901.830154500439 -0.000000055655 -901.830154524085 -0.000000023646 -901.830154569142 -0.000000045056 -901.830154573583 -0.000000004441 -901.830154573738 -0.000000000155 -901.830154573728 0.000000000010 -901.830154573685 0.000000000043 -901.830154574 9 8.974267037151e+02 -5.417380500510e+03 1.962428779715e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907023. IVT= 188554 IEndB= 188554 NGot= 939524096 MDV= 548272982 LenX= 548272982 LenY= 548216845 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= 27966 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.808315 -18.780539 -18.765370 -18.727153 -14.021596 -10.034770 -10.027610 -9.964178 -9.946739 -9.936222 -9.924964 -9.905774 -9.902118 -9.898178 -9.896999 -9.893449 -9.881910 -9.875095 -9.871867 -1.013849 -0.985170 -0.933691 -0.906626 -0.866990 -0.744873 -0.731805 -0.714269 -0.705500 -0.641977 -0.617715 -0.616198 -0.613888 -0.590161 -0.554325 -0.543635 -0.512311 -0.502731 -0.479074 -0.456774 -0.443706 -0.435067 -0.421360 -0.410015 -0.398940 -0.396928 -0.391807 -0.387121 -0.385443 -0.375399 -0.370094 -0.364753 -0.355408 -0.350531 -0.342233 -0.336941 -0.334219 -0.329002 -0.319091 -0.313075 -0.312483 -0.310907 -0.300508 -0.298152 -0.294474 -0.293943 -0.280569 -0.279530 -0.274190 -0.266607 -0.233011 -0.230840 -0.207156 -0.197277 -0.052584 0.003656 0.030819 0.052011 0.062896 0.079241 0.084871 0.096282 0.102452 0.107223 0.113215 0.117870 0.120739 0.125718 0.127711 0.131951 0.133692 0.137750 0.143205 0.146712 0.154124 0.160842 0.166311 0.169053 0.175589 0.177167 0.178994 0.184624 0.186936 0.190595 0.196995 0.204746 0.206073 0.214522 0.221868 0.238359 0.243053 0.248854 0.252054 0.256357 0.261154 0.271310 0.274015 0.279234 0.283387 0.287839 0.293148 0.298760 0.302523 0.307581 0.317940 0.319457 0.328559 0.337358 0.340145 0.348902 0.358356 0.377560 0.378602 0.379951 0.388945 0.391049 0.396218 0.399914 0.416570 0.421838 0.428515 0.437365 0.443356 0.451569 0.463950 0.474313 0.485286 0.491052 0.491587 0.500122 0.507946 0.530504 0.533742 0.545987 0.550207 0.560827 0.576357 0.603272 0.621846 0.632031 0.646164 0.662050 0.683544 0.719651 0.740436 0.758557 0.770334 0.785488 0.813990 0.830310 0.847017 0.860277 0.866905 0.884630 0.888798 0.903958 0.919274 0.959821 0.961240 0.972918 0.977497 0.981563 1.002236 1.008361 1.024797 1.027020 1.037555 1.056005 1.075966 1.083842 1.103996 1.105981 1.130186 1.135656 1.140410 1.154503 1.159589 1.172617 1.183973 1.195085 1.201650 1.217748 1.236873 1.240452 1.252834 1.259802 1.271853 1.297044 1.332218 1.398521 1.450238 1.485088 1.545022 1.594951 1.674745 1.736261 1.768084 1.821895 22.385458 22.405857 22.496210 22.515735 22.568874 22.580407 22.629013 22.639957 22.646142 22.656496 22.662124 22.685039 22.690490 22.699635 31.544429 41.483895 41.557788 41.575481 41.592795 29.115851 29.115782 29.116629 29.117318 22.044776 15.956816 15.958721 15.962890 15.959024 15.959003 15.956281 15.957292 15.957278 15.958281 15.957501 15.957408 15.955403 15.955694 15.955571 2.506557 2.382242 2.857177 2.710583 1.895236 1.520196 1.458669 1.483892 1.496163 1.569837 1.367330 1.477619 1.346103 1.704143 1.720122 1.437476 1.646764 1.375455 1.245658 1.360827 1.398139 1.363492 1.405236 1.951778 1.250948 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2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S 1.13237 0.85932 0.94123 0.92376 0.99408 1.18231 1.24405 0.21863 0.38793 0.46290 1.13236 0.85936 0.95268 0.89483 1.12234 1.18771 1.13450 0.34499 0.42828 0.37139 1.13249 0.85921 0.96713 0.86573 1.27819 1.04481 1.06659 0.43423 0.29076 0.37289 1.13253 0.85914 0.97490 0.85967 1.13926 1.10647 1.13205 0.33349 0.39082 0.30950 1.15917 0.83104 0.81713 0.70894 0.95333 0.99899 1.13845 0.08999 0.15959 0.34656 1.17440 0.81401 0.73349 0.60061 0.92069 0.78536 0.86806 0.10332 -0.00291 0.08994 1.17440 0.81405 0.73551 0.58118 0.78458 0.91124 0.88247 0.02883 0.13521 0.02121 1.17431 0.81418 0.72433 0.64319 0.86163 0.87679 0.91797 0.11853 0.13175 0.25130 1.17430 0.81420 0.72444 0.64294 0.90701 0.86997 0.88335 0.17697 0.13698 0.15037 1.17433 0.81395 0.72868 0.59409 0.86454 0.86925 0.89388 0.08456 0.09969 0.04980 1.17431 0.81419 0.72582 0.63176 0.91099 0.86646 0.87728 0.19369 0.09670 0.14359 1.17428 0.81420 0.72131 0.64304 0.89733 0.90809 0.85652 0.12811 0.14259 0.13459 1.17429 0.81422 0.72079 0.64706 0.87890 0.85389 0.92308 0.14749 0.06885 0.16315 1.17448 0.81431 0.79744 0.14750 0.84186 0.83067 0.80762 0.06288 0.09297 0.12908 1.17472 0.81377 0.81071 0.25809 0.86072 0.76225 0.78346 0.14014 0.17176 0.06690 1.17462 0.81394 0.75725 0.43521 0.65154 0.90879 0.89427 0.01606 -0.02063 0.00312 1.17422 0.81429 0.72364 0.71009 0.92429 0.94789 0.85014 0.21133 0.24900 0.12330 1.17424 0.81422 0.72578 0.70988 0.91288 0.88348 0.91773 0.20237 0.16993 0.21733 1.17423 0.81429 0.72502 0.70108 0.91251 0.89168 0.91476 0.19817 0.17049 0.21043 0.51414 0.19697 0.51477 0.21861 0.51688 0.26745 0.51616 0.23820 0.51569 0.24927 0.51430 0.27135 0.50999 0.24618 0.51339 0.28169 0.51206 0.26138 0.51061 0.25398 0.51401 0.27416 0.51573 0.28642 0.51419 0.28146 0.47359 0.15227 0.50751 0.24827 0.50918 0.28576 0.50700 0.22778 0.50985 0.26877 0.50995 0.24968 0.50916 0.28496 0.50598 0.22078 0.50917 0.28460 0.50960 0.27541 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O O O O N 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 -0.346576 -0.428442 -0.312013 -0.237820 -0.203199 -0.086976 -0.068677 -0.513997 -0.480521 -0.172762 -0.434777 -0.420059 -0.391726 0.301205 0.157493 0.365826 -0.728189 -0.727830 -0.712640 0.288886 0.266612 0.215668 0.245641 0.235036 0.214349 0.243830 0.204918 0.226566 0.235404 0.211830 0.197848 0.204351 0.374138 0.244223 0.205058 0.265222 0.221387 0.240366 0.205882 0.273243 0.206237 0.214985 0.00000 6.95037135e-01 5.45634381e-01 -8.04126390e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.7666 1.3869 -2.0439 3.0367 -99.2829 -120.4358 -115.5163 -3.6758 2.7562 -1.1012 12.4621 -8.6908 -3.7713 -3.6758 2.7562 -1.1012 -10.8719 39.2160 -2.1067 8.8602 4.3859 -1.4262 7.9179 -3.6167 -21.8228 9.9332 -3415.3541 -1755.7074 -909.1303 10.9807 0.1599 -57.9967 -9.8567 22.6804 23.4411 -860.3230 -743.2024 -471.2036 -11.2052 47.0616 -2.1438 0 -901.8301546 4.286E-9 2.719E-5 9.2652817,-6.461389,-2.8038927,-2.7328663,2.0491904,-0.8186804 C01 [X(C14H23N1O4)] 0.6950371 0.5456344 -0.8041264 @ -0.000074692 0.000039226 -0.000037588 0.000009591 0.000001488 0.000049405 -0.000010136 -0.000015418 -0.000026728 0.000021723 -0.000002832 -0.000001807 -0.000018099 -0.000021671 0.000000314 0.000081654 0.000055308 0.000024041 -0.000061476 0.000031834 -0.000055965 -0.000032266 0.000022226 0.000010270 0.000000156 -0.000054953 0.000029665 -0.000019607 -0.000072155 -0.000065997 0.000018252 -0.000035708 -0.000009215 0.000008274 0.000003117 0.000062881 -0.000020281 -0.000011390 -0.000019857 0.000067889 -0.000040233 0.000080868 -0.000027965 0.000013609 -0.000014424 0.000065062 0.000005664 -0.000039536 -0.000060513 -0.000034603 0.000037734 -0.000006257 0.000046186 0.000003131 0.000011978 0.000040185 0.000008475 -0.000011199 0.000003747 -0.000000572 -0.000002002 -0.000000051 -0.000008866 0.000005820 -0.000003852 -0.000010964 0.000005897 0.000012657 -0.000012618 -0.000000171 0.000014187 -0.000015673 0.000005867 -0.000014120 -0.000015043 0.000012942 -0.000003639 0.000005856 -0.000002406 -0.000001343 -0.000003199 -0.000006996 -0.000017167 -0.000007257 0.000002024 -0.000008723 -0.000011685 0.000011699 -0.000017976 0.000008618 0.000004569 -0.000008159 -0.000009953 0.000021252 -0.000020723 -0.000003956 0.000003286 0.000014932 0.000000839 0.000007329 0.000015482 0.000019082 0.000009534 0.000024945 -0.000013984 0.000006678 0.000015880 -0.000005867 -0.000015814 0.000003154 0.000008061 0.000018055 -0.000000933 0.000035084 0.000008185 0.000009782 0.000009619 -0.000014737 -0.000000146 0.000001254 -0.000013813 -0.000005940 0.000001191 -0.000009288 0.000018125 -0.000005635 246.15409999999986 AuxInfo=1/0/N:17,18,19,13,11,12,9,8,7,10,6,15,14,16,5,2,4,3,1/E:(1,2,3)/CRV:12.3,13.3,17.1,18.1/rA:42OOO1O1NCCCCCCCCC3C3CCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7s8;s6;s7;s10;s11s12;s1s3s5;s2s4s10;s1;s16;s16;s16;s6;s7;s8;s8;s9;s9;s10;s11;s11;s12;s12;s13;s13;s2;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000180347 EM64L-G09RevD.01 6-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C14H23NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 246.15409999999986 0 1 AuxInfo=1/0/N:17,18,19,13,11,12,9,8,7,10,6,15,14,16,5,2,4,3,1/E:(1,2,3)/CRV:12.3,13.3,17.1,18.1/rA:42OOO1O1NCCCCCCCCC3C3CCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7s8;s6;s7;s10;s11s12;s1s3s5;s2s4s10;s1;s16;s16;s16;s6;s7;s8;s8;s9;s9;s10;s11;s11;s12;s12;s13;s13;s2;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24177.inp" -scrdir="/scratch/" chk=000180347-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 000180347 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 16 16 16 16 14 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 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000210 0.000061 0.060288 0.021048 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.253387e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1655.6948223313 236 548 236 73 73 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 246.15409999999986 AuxInfo=1/0/N:17,18,19,13,11,12,9,8,7,10,6,15,14,16,5,2,4,3,1/E:(1,2,3)/CRV:12.3,13.3,17.1,18.1/rA:42OOO1O1NCCCCCCCCC3C3CCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7s8;s6;s7;s10;s11s12;s1s3s5;s2s4s10;s1;s16;s16;s16;s6;s7;s8;s8;s9;s9;s10;s11;s11;s12;s12;s13;s13;s2;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.523355 0.000000 2.377290 5.605774 0.000000 3.322160 2.318687 4.968113 0.000000 2.279720 4.058908 2.336147 4.060119 0.000000 2.740524 2.947634 3.711838 3.584103 1.475145 0.000000 3.693230 5.296033 2.879659 5.201019 1.484752 2.447074 0.000000 4.168145 4.077608 4.671849 4.988244 2.385789 1.566403 2.481379 0.000000 4.556415 5.393498 4.223906 5.871592 2.362123 2.507555 1.552179 1.561084 0.000000 3.320016 2.411902 4.460242 2.496642 2.537992 1.584449 3.347068 2.623798 3.599171 0.000000 4.457475 5.719959 3.535992 5.120697 2.504443 3.238477 1.549863 3.363008 2.603066 3.430412 0.000000 3.911269 3.762168 4.356134 2.865658 2.875715 2.640831 3.221648 3.450254 3.870981 1.550081 2.609751 0.000000 4.772049 5.037992 4.546007 4.404644 3.048693 3.112217 2.621476 3.286781 3.167257 2.631936 1.550906 1.551813 0.000000 1.405067 4.382343 1.264152 4.020093 1.378467 2.548861 2.502102 3.703770 3.630482 3.351996 3.321821 3.569629 4.000437 0.000000 3.077638 1.407374 4.824272 1.250693 3.392581 2.561305 4.542876 3.882780 4.945432 1.524119 4.678907 2.517592 3.941793 3.690437 0.000000 1.523489 4.428484 2.921804 3.885438 3.712116 4.252004 5.022311 5.689218 6.012447 4.638341 5.670531 5.078134 6.035726 2.535922 4.047938 0.000000 2.498871 5.127973 3.076426 3.840475 4.255774 4.954201 5.366414 6.425881 6.602799 4.984745 5.621313 4.981533 5.952216 3.051036 4.388062 1.541792 0.000000 2.379250 3.887771 4.374323 3.689975 4.622932 4.702795 6.064285 6.175239 6.830175 4.889018 6.715551 5.611454 6.798681 3.726014 3.895133 1.539557 2.542133 0.000000 2.503414 5.662589 3.065147 5.396963 4.341817 5.093350 5.481492 6.325939 6.429120 5.823197 6.358388 6.282536 7.011877 3.088041 5.424531 1.542079 2.570355 2.547558 0.000000 2.462300 2.452740 3.997192 3.608088 2.116404 1.100608 3.326543 2.215428 3.301313 2.189953 4.276314 3.500764 4.182476 2.759530 2.550899 3.878200 4.858291 4.067245 4.662710 0.000000 3.974938 6.148645 2.543475 5.977039 2.109929 3.343428 1.103490 3.385471 2.219339 4.353845 2.170517 4.174124 3.545331 2.628535 5.416789 5.115863 5.439475 6.331669 5.289561 4.051069 0.000000 4.951247 4.186285 5.526113 5.087271 3.210967 2.213820 3.164080 1.103433 2.218397 2.614491 3.611361 3.340193 3.102852 4.548548 3.968640 6.464923 7.083397 6.846345 7.250500 2.911391 4.167573 0.000000 4.526714 4.272585 5.230698 5.598070 3.074011 2.202389 3.310400 1.103264 2.209096 3.401289 4.392885 4.453752 4.389059 4.239682 4.421290 5.997303 6.944910 6.344373 6.484696 2.342067 4.030918 1.774532 0.000000 4.863985 5.989821 4.416387 6.651265 2.879565 3.153284 2.186195 2.201699 1.103721 4.481455 3.479176 4.888169 4.241217 3.943567 5.702901 6.247503 6.992402 7.092493 6.411463 3.682305 2.379479 3.010496 2.346884 0.000000 5.547062 6.121763 5.063213 6.508468 3.294526 3.358746 2.208898 2.226763 1.104095 4.138830 2.684305 4.164390 3.114183 4.569336 5.602787 7.000463 7.466382 7.829125 7.464740 4.242573 2.815983 2.393575 2.890165 1.782252 0.000000 4.311928 2.558951 5.488119 3.164865 3.389654 2.165530 3.979982 2.622445 3.833943 1.109225 4.024927 2.189352 2.984184 4.365948 2.107576 5.643266 6.056704 5.736868 6.805081 2.670725 5.052342 2.197933 3.288071 4.731406 4.193888 0.000000 5.490414 6.731836 4.318550 6.192343 3.442903 4.149869 2.167048 3.928450 2.863617 4.401621 1.108904 3.549479 2.186303 4.274784 5.727486 6.688101 6.618375 7.784694 7.259847 5.197688 2.492060 4.079107 4.905535 3.626635 2.561763 4.843461 0.000000 4.290061 5.997993 3.056269 5.018418 2.781159 3.772338 2.165100 4.238504 3.532748 3.845390 1.107729 2.834602 2.177561 3.131383 4.832229 5.273893 4.972107 6.439148 5.958740 4.708096 2.432317 4.572019 5.238661 4.289810 3.741306 4.625705 1.779416 0.000000 3.412531 4.022088 3.691074 2.619649 2.812307 3.012197 3.321543 4.096440 4.335335 2.175386 2.716318 1.106011 2.182869 3.072285 2.662652 4.364234 4.035660 5.042004 5.590217 3.744128 4.071946 4.219230 5.061430 5.254385 4.758636 3.082073 3.739434 2.501878 0.000000 4.768040 3.994763 5.361339 2.883784 3.965154 3.556537 4.290965 4.286273 4.829116 2.156015 3.508742 1.106911 2.183263 4.591160 2.759147 5.808581 5.577801 6.167443 7.125772 4.313919 5.247374 3.949848 5.251978 5.880169 4.991350 2.428168 4.316076 3.679963 1.762142 0.000000 5.331884 5.118681 5.282906 4.932460 3.439426 3.152587 2.908597 2.845867 2.868234 2.783623 2.200183 2.201458 1.109107 4.617498 4.244093 6.712980 6.815337 7.364517 7.651252 4.213289 3.910725 2.366080 3.898208 3.963416 2.583542 2.739155 2.533674 3.103105 3.096327 2.662891 0.000000 5.645436 5.861696 5.251369 4.929902 4.061102 4.194741 3.537600 4.357301 4.140708 3.517389 2.157301 2.164935 1.107558 4.864662 4.672796 6.788268 6.487462 7.572778 7.806007 5.245677 4.320706 4.058911 5.456050 5.196971 3.905322 3.792453 2.447828 2.485138 2.624310 2.345579 1.766389 0.000000 3.821554 0.995026 6.056583 2.386254 4.798997 3.834673 6.118195 5.040209 6.318962 3.278717 6.522649 4.480018 5.858952 4.890646 1.970590 4.402767 5.069509 3.552697 5.672467 3.244008 6.908492 5.181149 5.189597 6.877857 7.081072 3.486137 7.568868 6.686246 4.580372 4.614061 6.025339 6.621666 0.000000 2.686397 4.588115 3.539750 2.939923 4.226553 4.714664 5.339484 6.229552 6.541198 4.405878 5.374288 4.300563 5.434779 3.272780 3.691639 2.182042 1.104361 2.777058 3.518849 4.711687 5.609495 6.735921 6.840430 7.087189 7.326604 5.442847 6.413331 4.755261 3.347559 4.737223 6.311319 5.890475 4.515756 0.000000 3.455382 5.883116 4.019343 4.567712 5.341836 6.004382 6.453011 7.491784 7.689360 5.995793 6.695913 6.002484 7.016473 4.103250 5.245571 2.175323 1.105691 2.783153 2.861822 5.820423 6.469523 8.152022 7.963845 8.039377 8.565077 7.042825 7.674208 5.994963 5.037619 6.513945 7.895467 7.500241 5.666595 1.792187 0.000000 2.820417 5.795107 2.446994 4.461294 4.093206 5.071152 4.959620 6.419138 6.334461 5.215628 5.138653 4.980775 5.699372 2.841006 4.919500 2.191601 1.101259 3.504176 2.791460 5.156723 4.868425 7.111336 7.014195 6.698395 7.140462 6.322217 6.042134 4.363533 3.976544 5.666319 6.627960 6.171590 5.883713 1.799613 1.793717 0.000000 2.583850 3.700547 4.722384 4.157622 4.659101 4.557105 6.121698 5.899272 6.663046 4.964757 6.969793 5.935631 7.058672 3.940864 4.054303 2.186863 3.501917 1.104154 2.794317 3.720063 6.406746 6.611643 5.880500 6.813739 7.702848 5.691074 8.013488 6.848947 5.535282 6.544681 7.481235 7.935390 3.404847 3.763835 3.815369 4.350012 0.000000 2.624408 3.213250 4.739449 2.766069 4.657506 4.525295 6.098992 6.050032 6.842268 4.361959 6.558079 5.062562 6.400352 3.954589 3.147365 2.181848 2.737833 1.103810 3.504800 3.973708 6.530688 6.564582 6.314441 7.259170 7.766351 5.153460 7.659586 6.307966 4.541890 5.457419 6.960153 7.108977 2.763092 2.513084 3.060347 3.761215 1.800128 0.000000 3.370712 4.850824 5.094271 4.504845 5.645590 5.801579 7.054930 7.272273 7.882539 5.946217 7.671590 6.585458 7.791167 4.635329 4.877836 2.176913 2.835134 1.104729 2.797595 5.163966 7.240800 7.950629 7.423462 8.109122 8.887057 6.794786 8.732266 7.301816 5.934816 7.086794 8.408408 8.511560 4.374786 3.199432 2.625422 3.832936 1.793609 1.792862 0.000000 2.803084 6.251019 2.413810 5.840943 4.152565 5.176412 5.054214 6.285381 6.119894 5.996011 5.910975 6.259410 6.773550 2.854716 5.842066 2.189516 2.805473 3.506193 1.101031 4.942564 4.672332 7.244812 6.524070 6.055338 7.106078 7.014820 6.713689 5.441391 5.529558 7.174809 7.456687 7.523314 6.392702 3.797271 3.211527 2.575378 3.795198 4.346758 3.813462 0.000000 3.460621 6.392986 3.992613 6.004027 5.410691 6.129795 6.545990 7.405758 7.530533 6.747657 7.345529 7.168999 7.973054 4.124685 6.189523 2.175400 2.844394 2.805436 1.105691 5.659427 6.325485 8.309510 7.552508 7.510936 8.559751 7.734463 8.248884 6.860853 6.405377 7.942062 8.659705 8.712837 6.256403 3.858144 2.691564 3.160422 3.166107 3.808999 2.601457 1.795702 0.000000 2.716679 5.561845 3.554772 5.750957 4.405589 4.988135 5.569585 6.086184 6.277973 5.917175 6.652307 6.603064 7.293786 3.363103 5.567299 2.188515 3.524017 2.776678 1.104846 4.390422 5.398918 7.060544 6.059247 6.125015 7.359913 6.798152 7.530088 6.422277 6.065138 7.484517 7.794870 8.187443 5.603673 4.349889 3.866030 3.800802 2.567059 3.791649 3.123076 1.796305 1.790828 0.000000 C14H23NO4 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 0 246.15409999999986 AuxInfo=1/0/N:17,18,19,13,11,12,9,8,7,10,6,15,14,16,5,2,4,3,1/E:(1,2,3)/CRV:12.3,13.3,17.1,18.1/rA:42OOO1O1NCCCCCCCCC3C3CCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7s8;s6;s7;s10;s11s12;s1s3s5;s2s4s10;s1;s16;s16;s16;s6;s7;s8;s8;s9;s9;s10;s11;s11;s12;s12;s13;s13;s2;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5252249 0.3291686 0.2632908 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= 12880 NPrTT= 64729 LenC2= 11960 LenP2D= 38739. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 1.41D-03 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 231 231 231 231 232 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -901.319921408691 -901.479051106679 -0.159129697988 -901.567959913671 -0.088908806993 -900.728717824214 0.839242089457 -901.766206186166 -1.037488361952 -901.826958067619 -0.060751881454 -901.829729983317 -0.002771915698 -901.829876103993 -0.000146120676 -901.829906928270 -0.000030824277 -901.829912425028 -0.000005496758 -901.830169203985 -0.000256778957 -901.830170215053 -0.000001011068 -901.830169769817 0.000000445236 -901.830170617005 -0.000000847188 -901.830170646232 -0.000000029227 -901.830170647825 -0.000000001593 -901.830170648340 -0.000000000515 -901.830170648399 -0.000000000059 -901.830170648446 -0.000000000046 -901.830170648 19 8.974265967699e+02 -5.417380177437e+03 1.962428587687e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=397907419. IVT= 188950 IEndB= 188950 NGot= 939524096 MDV= 548272586 LenX= 548272586 LenY= 548216449 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523436 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=397730682. 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.19D-14 1.00D-09 XBig12= 1.78D+02 5.63D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.19D-14 1.00D-09 XBig12= 6.30D+01 3.26D+00. 126 vectors produced by pass 2 Test12= 1.19D-14 1.00D-09 XBig12= 1.15D-01 3.32D-02. 126 vectors produced by pass 3 Test12= 1.19D-14 1.00D-09 XBig12= 3.72D-05 4.80D-04. 67 vectors produced by pass 4 Test12= 1.19D-14 1.00D-09 XBig12= 2.84D-09 4.39D-06. 5 vectors produced by pass 5 Test12= 1.19D-14 1.00D-09 XBig12= 2.33D-13 3.26D-08. 1 vectors produced by pass 6 Test12= 1.19D-14 1.00D-09 XBig12= 1.42D-16 1.14D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 577 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 163.98 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 189.628 -6.267 156.879 -3.047 -4.613 145.420 284.657 -3.527 267.881 -19.855 -21.761 261.695 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4238.500S Fri Oct 6 03:34:09 2017 -18.80831 -18.78054 -18.76538 -18.72716 -14.02160 -10.03478 -10.02762 -9.96418 -9.94674 -9.93622 -9.92497 -9.90577 -9.90212 -9.89818 -9.89700 -9.89345 -9.88191 -9.87509 -9.87187 -1.01385 -0.98517 -0.93369 -0.90663 -0.86699 -0.74488 -0.73181 -0.71427 -0.70550 -0.64198 -0.61771 -0.61620 -0.61389 -0.59016 -0.55433 -0.54363 -0.51231 -0.50273 -0.47907 -0.45678 -0.44371 -0.43507 -0.42136 -0.41002 -0.39894 -0.39693 -0.39181 -0.38712 -0.38544 -0.37540 -0.37009 -0.36476 -0.35541 -0.35053 -0.34223 -0.33694 -0.33422 -0.32900 -0.31909 -0.31307 -0.31248 -0.31091 -0.30051 -0.29815 -0.29447 -0.29394 -0.28057 -0.27953 -0.27419 -0.26661 -0.23301 -0.23084 -0.20716 -0.19728 -0.05259 0.00365 0.03082 0.05200 0.06290 0.07924 0.08487 0.09629 0.10244 0.10722 0.11322 0.11787 0.12074 0.12572 0.12770 0.13195 0.13369 0.13774 0.14320 0.14671 0.15411 0.16084 0.16631 0.16905 0.17558 0.17717 0.17899 0.18462 0.18693 0.19060 0.19699 0.20474 0.20607 0.21452 0.22186 0.23836 0.24305 0.24886 0.25204 0.25635 0.26115 0.27130 0.27402 0.27922 0.28337 0.28784 0.29315 0.29877 0.30251 0.30757 0.31793 0.31946 0.32855 0.33736 0.34010 0.34887 0.35835 0.37756 0.37860 0.37994 0.38894 0.39104 0.39621 0.39990 0.41657 0.42183 0.42850 0.43735 0.44334 0.45157 0.46395 0.47429 0.48529 0.49103 0.49158 0.50012 0.50794 0.53051 0.53373 0.54599 0.55020 0.56082 0.57637 0.60328 0.62183 0.63201 0.64615 0.66205 0.68355 0.71965 0.74044 0.75856 0.77032 0.78548 0.81399 0.83030 0.84701 0.86028 0.86689 0.88463 0.88880 0.90395 0.91929 0.95981 0.96124 0.97291 0.97750 0.98157 1.00224 1.00835 1.02478 1.02701 1.03755 1.05601 1.07596 1.08383 1.10399 1.10598 1.13018 1.13565 1.14041 1.15451 1.15959 1.17262 1.18397 1.19508 1.20165 1.21774 1.23687 1.24045 1.25283 1.25980 1.27186 1.29704 1.33222 1.39850 1.45023 1.48507 1.54502 1.59493 1.67476 1.73626 1.76809 1.82189 22.38545 22.40585 22.49621 22.51573 22.56887 22.58040 22.62901 22.63996 22.64614 22.65650 22.66212 22.68503 22.69048 22.69963 31.54443 41.48390 41.55778 41.57548 41.59279 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O O O O N 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 -0.346558 -0.428466 -0.311963 -0.237808 -0.203086 -0.087073 -0.068551 -0.513834 -0.480635 -0.172990 -0.434795 -0.419824 -0.391872 0.301118 0.157562 0.365668 -0.728144 -0.727705 -0.712618 0.288876 0.266590 0.215657 0.245620 0.235036 0.214370 0.243861 0.204930 0.226544 0.235352 0.211818 0.197873 0.204369 0.374126 0.244230 0.205059 0.265237 0.221363 0.240345 0.205857 0.273243 0.206233 0.214982 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 O O O O N C C C C C C C C C C C C C C -0.346558 -0.054340 -0.311963 -0.237808 -0.203086 0.201804 0.198039 -0.052557 -0.031228 0.070871 -0.003321 0.027346 0.010370 0.301118 0.157562 0.365668 -0.013618 -0.060140 -0.018159 0.00000 6.90214923e-01 6.04344487e-01 -7.65240432e-01 1.89628077e+02 -6.26749789e+00 1.56878519e+02 -3.04746546e+00 -4.61321854e+00 1.45419751e+02 -11.3608 -7.5343 -0.0007 -0.0006 0.0002 19.3168 33.5729 38.7271 54.2981 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 33.4006 38.6146 54.2658 71.4355 86.1730 105.0702 114.3849 137.6457 164.3088 190.2899 193.9555 222.3357 236.2635 242.1731 259.6356 279.7823 291.6652 310.0370 324.4836 336.2433 373.5991 386.3264 406.9699 426.3609 438.6648 475.8319 478.9270 522.7696 538.6947 590.7347 594.9478 659.1145 700.4502 717.0143 728.6548 736.7500 758.1935 796.9969 808.1581 823.4320 832.9293 869.8301 894.3949 917.2519 920.3109 929.4073 945.4111 958.1230 970.2519 985.1385 1003.6514 1032.8429 1035.0387 1044.4692 1046.3749 1064.6089 1074.6316 1105.3533 1115.5266 1157.6398 1170.1310 1177.7383 1186.4358 1211.3982 1219.5244 1238.8015 1250.2922 1258.7663 1260.8836 1270.4150 1283.6692 1285.0641 1304.5399 1310.2101 1322.5899 1325.8925 1327.2283 1346.1933 1359.7125 1371.7190 1372.4671 1374.7485 1387.2077 1397.4677 1445.4409 1459.3813 1466.4562 1467.7607 1468.5502 1472.1083 1473.5460 1475.8294 1481.9186 1491.8708 1505.0407 1618.5681 1655.4087 2970.7119 2977.8329 2985.8544 2987.4874 2988.9501 2992.7860 2995.0217 3010.6121 3022.6850 3025.2613 3038.0870 3050.7529 3053.6688 3060.5448 3075.7539 3078.4749 3083.0982 3088.6952 3092.8123 3093.4413 3112.8416 3117.6260 3520.9023 3.7533 3.6917 5.1392 4.8975 8.7929 3.2184 2.2226 3.9707 4.4609 1.1811 2.6333 2.7508 2.9948 1.1068 1.0703 3.2052 3.3261 3.7829 3.5340 2.5970 4.0117 2.4264 2.4320 3.7958 2.9216 2.9591 2.6602 2.5027 3.0509 3.4559 1.6926 2.8317 10.7002 4.0987 5.1854 2.5329 4.8901 2.3764 3.0347 1.8963 2.8568 2.3324 3.1413 1.5958 1.6446 2.2113 2.7511 1.2022 2.7710 2.4472 1.9282 1.4196 1.4185 3.7142 2.1779 2.1778 2.0817 1.8774 1.8437 1.7675 2.2211 1.7732 1.4493 1.1923 1.4442 1.4225 1.4246 2.4703 1.9739 2.1511 1.2989 1.4492 1.5650 1.6017 1.6813 1.2866 1.5194 1.4362 1.5721 1.4724 1.2324 1.2467 2.1820 1.2171 1.0470 1.0862 1.0618 1.0776 1.0710 1.0850 1.0517 1.0838 1.0517 1.0888 1.0560 9.8982 8.7362 1.0607 1.0635 1.0350 1.0361 1.0822 1.0366 1.0645 1.0598 1.0636 1.0957 1.1011 1.0876 1.1001 1.1010 1.0922 1.0992 1.0992 1.1016 1.0990 1.1007 1.1005 1.0992 1.0640 0.0025 0.0032 0.0089 0.0147 0.0385 0.0209 0.0171 0.0443 0.0710 0.0252 0.0584 0.0801 0.0985 0.0382 0.0425 0.1478 0.1667 0.2142 0.2192 0.1730 0.3299 0.2134 0.2373 0.4065 0.3312 0.3947 0.3595 0.4030 0.5216 0.7106 0.3530 0.7248 3.0931 1.2415 1.6221 0.8101 1.6563 0.8894 1.1678 0.7575 1.1677 1.0397 1.4805 0.7911 0.8207 1.1254 1.4488 0.6502 1.5370 1.3993 1.1444 0.8923 0.8953 2.3873 1.4049 1.4543 1.4164 1.3515 1.3517 1.3956 1.7918 1.4491 1.2020 1.0309 1.2655 1.2862 1.3121 2.3062 1.8489 2.0455 1.2610 1.4101 1.5692 1.6200 1.7328 1.3326 1.5769 1.5335 1.7124 1.6323 1.3678 1.3882 2.4739 1.4005 1.2888 1.3631 1.3453 1.3677 1.3609 1.3854 1.3455 1.3908 1.3608 1.4278 1.4094 15.2781 14.1053 5.5151 5.5565 5.4367 5.4483 5.6966 5.4704 5.6258 5.6598 5.7257 5.9084 5.9877 5.9638 6.0440 6.0762 6.0877 6.1377 6.1559 6.1922 6.1937 6.2060 6.2828 6.2945 7.7717 1.2321 0.4537 0.0129 3.9372 0.4926 0.6677 0.4868 0.4298 0.2929 0.1749 1.6672 1.3884 2.9789 0.3446 0.0875 1.0167 0.2587 11.5293 2.6075 2.8170 0.7093 0.6227 4.8792 12.2770 1.2009 3.3607 2.9798 29.5042 19.1335 38.9000 81.8232 38.3248 18.7356 4.6734 1.5839 7.1566 4.8496 15.0777 3.2065 15.4790 26.5709 5.9929 9.0773 0.8802 3.6882 43.3867 50.7650 0.1436 41.4782 28.5555 7.0808 1.5817 0.9538 153.3772 147.9547 79.0162 6.7112 3.2386 11.6610 30.9746 160.8491 91.4065 8.9801 7.7542 11.5651 5.3562 11.7269 28.3818 17.7486 15.0346 15.4630 4.1882 24.7801 23.1787 69.4944 3.1025 48.3693 0.3983 29.1173 11.2837 45.4364 33.7640 147.5089 62.9056 0.8017 7.7479 1.0817 23.6026 27.2336 7.5281 1.7728 7.2726 4.0442 15.2624 31.2218 309.4146 252.0288 22.5635 40.4760 12.3512 24.3889 7.2673 31.4198 14.1692 23.6540 41.6893 50.2776 50.8637 28.1987 37.7502 0.6972 8.0665 10.5414 7.8309 47.0558 65.6949 28.9036 3.5973 12.4115 17.9384 8 8 8 8 7 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 -0.02 0.01 0.04 -0.04 0.01 0.07 -0.04 0.02 0.07 0.07 -0.04 0.08 -0.02 0.02 0.10 -0.02 -0.01 0.02 -0.02 0.01 0.06 -0.06 -0.07 -0.03 -0.08 -0.07 -0.01 0.05 0.03 -0.03 0.08 0.06 0.01 0.16 0.09 -0.05 0.14 0.06 -0.09 -0.03 0.02 0.07 0.03 0.00 0.05 -0.04 -0.03 -0.07 -0.16 -0.09 -0.08 -0.02 -0.02 -0.07 0.03 -0.01 -0.16 -0.05 -0.03 0.05 -0.05 0.02 0.13 -0.03 -0.08 -0.08 -0.11 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