Gaussian 09 GINC-KIMIK2034 CBGUSER 000230161 EM64L-G09RevD.01 4-Jan-2018 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 198.15589999999992 0 1 AuxInfo=1/0/N:14,15,16,11,12,13,7,5,3,4,6,9,10,8,2,1/E:(2,3)(5,6)(12,13)/CRV:14.3,16.1/rA:45O1NCCCCCC3CCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s1s2s6;s2;s2;s7;s9;s10;s11;s12;s13;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1578.inp" -scrdir="/scratch/" chk=000230161.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 000230161 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 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 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 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 (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 1 2 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 8 8 9 10 4 5 17 18 6 19 20 7 21 22 8 23 24 11 25 26 12 27 28 13 29 30 14 31 32 15 33 34 16 35 36 37 38 39 40 41 42 43 44 45 1.2229 1.4027 1.4887 1.4814 1.5326 1.5349 1.107 1.1069 1.5339 1.1092 1.1095 1.5343 1.1074 1.1075 1.5162 1.1102 1.109 1.5353 1.1068 1.1068 1.5387 1.1185 1.1099 1.5405 1.1124 1.1136 1.5271 1.1077 1.1077 1.5252 1.1062 1.1095 1.5243 1.1088 1.1081 1.0958 1.0957 1.0958 1.0972 1.0955 1.0964 1.0961 1.0964 1.0971 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A84 8 8 9 4 4 4 5 5 17 3 3 3 6 6 19 3 3 3 7 7 21 4 4 4 8 8 23 5 5 5 11 11 25 1 1 2 2 2 2 12 12 27 2 2 2 13 13 29 7 7 7 14 14 31 9 9 9 15 15 33 10 10 10 16 16 35 11 11 11 37 37 38 12 12 12 40 40 41 13 13 13 43 43 44 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 9 10 10 5 17 18 17 18 18 6 19 20 19 20 20 7 21 22 21 22 22 8 23 24 23 24 24 11 25 26 25 26 26 2 6 6 12 27 28 27 28 28 13 29 30 29 30 30 14 31 32 31 32 32 15 33 34 33 34 34 16 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45 119.0308 123.8545 117.036 111.1391 110.0513 110.0676 109.7725 109.7829 105.894 111.5013 110.6068 110.6153 109.5716 109.5304 104.8005 111.4687 109.8567 109.846 109.9219 109.9198 105.6655 110.5861 110.042 110.002 110.0592 109.9384 106.1185 111.4428 109.985 109.9808 109.7613 109.7589 105.7551 119.1398 123.5189 117.3409 111.0425 108.5746 109.4397 109.6698 110.9509 107.0519 111.4618 109.903 109.1339 110.4669 109.9322 105.7781 111.7313 109.852 109.8546 109.7175 109.7191 105.7939 110.9245 110.5035 109.3322 110.1495 110.007 105.7961 111.1504 110.0178 109.8264 110.1466 110.1755 105.3683 111.615 111.1598 111.6124 107.4147 107.3989 107.4122 111.5437 111.9672 111.0336 107.5287 107.1092 107.4152 111.9415 111.8494 111.0039 107.4982 107.1778 107.1076 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 10 10 8 8 8 10 10 10 8 8 8 9 9 9 5 5 5 17 17 17 18 18 18 4 4 4 17 17 17 18 18 18 3 3 3 19 19 19 20 20 20 3 3 3 21 21 21 22 22 22 4 4 23 23 24 24 5 5 5 25 25 25 26 26 26 2 2 2 27 27 27 28 28 28 2 2 2 29 29 29 30 30 30 7 7 7 31 31 31 32 32 32 9 9 9 33 33 33 34 34 34 10 10 10 35 35 35 36 36 36 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 1 6 1 6 12 27 28 12 27 28 13 29 30 13 29 30 6 19 20 6 19 20 6 19 20 7 21 22 7 21 22 7 21 22 8 23 24 8 23 24 8 23 24 11 25 26 11 25 26 11 25 26 1 2 1 2 1 2 14 31 32 14 31 32 14 31 32 15 33 34 15 33 34 15 33 34 16 35 36 16 35 36 16 35 36 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 42 43 44 45 43 44 45 43 44 45 1.0287 -179.1889 177.7026 -2.5151 -100.6893 19.9577 136.4869 82.4116 -156.9414 -40.4122 -81.4752 41.3394 156.9154 95.2597 -141.9256 -26.3496 179.9252 57.7321 -57.9283 -58.2572 179.5497 63.8893 58.0832 -64.1099 -179.7703 179.9979 -57.9076 57.9135 58.018 -179.8875 -64.0664 -57.9945 64.0999 179.9211 179.6345 -58.5611 58.0084 -57.5779 64.2266 -179.204 56.8646 178.6691 -64.7614 -179.9973 58.0408 -58.0413 57.9458 -64.0161 179.9019 -57.9555 -179.9175 64.0005 -1.6529 178.5751 -123.4473 56.7808 120.0107 -59.7613 179.9924 57.9836 -57.9951 -57.9165 -179.9252 64.0961 57.9081 -64.1007 179.9206 -178.3298 -55.8694 60.1824 61.6724 -175.8672 -59.8154 -56.3825 66.0779 -177.8703 -179.721 58.0032 -57.5399 57.7879 -64.4878 179.969 -58.5761 179.1482 63.6051 60.0944 179.9995 -60.1003 -177.8196 -57.9145 61.9857 -61.996 57.9091 177.8092 -59.9363 60.6208 -179.3217 177.3979 -62.0449 58.0126 61.1546 -178.2883 -58.2307 -60.2661 60.4491 -179.984 61.935 -177.3498 -57.7829 177.7555 -61.5293 58.0376 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 250 270 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 45 45 45 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= 11935 NPrTT= 58393 LenC2= 9878 LenP2D= 30529. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 1.69D-03 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 250 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00145 0.00230 0.00256 0.00274 0.00299 0.00306 0.00313 0.00337 0.00396 0.00407 0.00445 0.00528 0.00612 0.00836 0.01749 0.03408 0.03409 0.03448 0.03477 0.03499 0.03514 0.03557 0.03617 0.04038 0.04227 0.04446 0.04762 0.04769 0.04779 0.04798 0.04809 0.04825 0.04849 0.05283 0.05362 0.05403 0.05481 0.05514 0.05540 0.05543 0.05565 0.05572 0.08133 0.08231 0.08304 0.08381 0.08402 0.08438 0.08439 0.09369 0.09407 0.09517 0.11835 0.12097 0.12151 0.12241 0.12253 0.12285 0.12287 0.12841 0.12943 0.13098 0.15789 0.15980 0.15999 0.16000 0.16000 0.16001 0.16008 0.16020 0.16087 0.21617 0.21830 0.21876 0.21897 0.21906 0.21908 0.21925 0.21973 0.22061 0.23159 0.24434 0.25453 0.26956 0.28410 0.28605 0.28936 0.28990 0.29035 0.29140 0.29401 0.29711 0.29754 0.29949 0.30745 0.31666 0.32230 0.32376 0.32445 0.32593 0.32615 0.32655 0.32688 0.32725 0.32791 0.32827 0.32848 0.32854 0.32874 0.32890 0.32926 0.32932 0.32939 0.32998 0.33163 0.33517 0.33971 0.34020 0.34066 0.34093 0.34125 0.34136 0.34146 0.34174 0.34458 0.35917 0.40574 0.47000 0.74560 RFO step: Lambda=-3.69948564D-08. 1 2 3 0.00170513 0.00000212 0.00000000 0.00000146 0.00000028 0.00000028 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 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 A84 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 2.40762 2.63343 2.80226 2.79208 2.91845 2.92067 2.09953 2.09940 2.91312 2.09131 2.08957 2.92017 2.09775 2.09745 2.90755 2.09536 2.09887 2.92139 2.09845 2.09862 2.92323 2.08665 2.09314 2.92855 2.08611 2.09484 2.91810 2.09604 2.09621 2.91654 2.09533 2.08890 2.91684 2.09255 2.09270 2.09107 2.08950 2.09120 2.09013 2.09189 2.08789 2.09102 2.09097 2.08735 2.06156 2.17393 2.04768 1.97189 1.91271 1.91357 1.90368 1.90411 1.85414 1.96055 1.92032 1.92373 1.90624 1.90447 1.84484 1.97854 1.90634 1.90585 1.90749 1.90826 1.85318 1.96071 1.91695 1.90686 1.92016 1.90410 1.85178 1.97843 1.90817 1.90875 1.90531 1.90521 1.85384 2.10886 2.12372 2.05059 1.97030 1.88440 1.89018 1.90372 1.92206 1.89133 1.98321 1.91716 1.88654 1.91082 1.90459 1.85713 1.97215 1.90490 1.90475 1.91238 1.91192 1.85398 1.95003 1.91321 1.88765 1.91839 1.92194 1.87069 1.95379 1.90405 1.90493 1.92209 1.91906 1.85730 1.93641 1.94727 1.93686 1.88145 1.87779 1.88127 1.93553 1.94417 1.94028 1.88106 1.87968 1.88040 1.94136 1.94135 1.93997 1.87907 1.87949 1.87972 0.00083 3.13816 -3.13611 0.00122 -1.53148 0.57432 2.61875 1.60579 -2.57159 -0.52716 -1.67907 0.46801 2.48749 1.46714 -2.66896 -0.64948 -3.12991 1.02563 -1.00213 -1.00326 -3.13090 1.12453 1.02545 -1.10219 -3.12994 -3.12815 -0.99668 1.02293 1.02330 -3.12841 -1.10880 -0.99503 1.13645 -3.12713 3.13032 -1.00968 1.01475 -1.01723 1.12595 -3.13280 0.99161 3.13479 -1.12396 -3.13423 1.01903 -1.00401 1.01812 -1.11181 -3.13484 -1.00347 -3.13340 1.12675 -0.12317 3.02272 -2.26454 0.88135 1.99398 -1.14331 -3.13440 1.01643 -1.00273 -1.00288 -3.13523 1.12879 1.01659 -1.11576 -3.13492 -3.11230 -0.98132 1.05282 1.07614 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0.00019 -0.00032 0.00013 -0.00004 0.00002 0.00002 0.00000 0.00000 0.00001 -0.00004 -0.00006 0.00010 0.00002 -0.00013 0.00012 0.00001 -0.00004 0.00002 0.00001 -0.00003 0.00008 0.00010 -0.00008 -0.00009 0.00000 -0.00004 -0.00001 0.00000 0.00001 0.00003 -0.00003 0.00001 0.00003 0.00002 -0.00005 0.00003 0.00006 0.00013 -0.00014 -0.00009 0.00002 0.00002 0.00001 -0.00001 -0.00002 0.00002 -0.00001 0.00003 0.00008 -0.00009 0.00000 -0.00003 0.00007 -0.00002 -0.00005 0.00003 -0.00004 0.00000 0.00004 0.00003 0.00055 0.00044 -0.00016 -0.00027 -0.00076 -0.00082 -0.00080 -0.00010 -0.00016 -0.00014 0.00145 0.00157 0.00149 0.00074 0.00086 0.00078 -0.00035 -0.00030 -0.00037 -0.00039 -0.00034 -0.00042 -0.00036 -0.00032 -0.00039 -0.00017 -0.00017 -0.00018 -0.00012 -0.00012 -0.00012 -0.00012 -0.00012 -0.00012 -0.00197 -0.00172 -0.00152 -0.00208 -0.00183 -0.00163 -0.00205 -0.00181 -0.00161 0.00000 0.00002 -0.00001 -0.00001 0.00001 -0.00002 -0.00001 0.00001 -0.00003 -0.00076 -0.00065 -0.00095 -0.00084 -0.00102 -0.00091 -0.00014 -0.00012 -0.00013 -0.00015 -0.00013 -0.00014 -0.00013 -0.00011 -0.00012 0.00001 0.00002 0.00007 0.00015 0.00016 0.00021 0.00014 0.00016 0.00021 0.00024 0.00023 0.00021 0.00020 0.00019 0.00017 0.00029 0.00028 0.00026 -0.00001 0.00001 0.00002 -0.00006 -0.00004 -0.00003 -0.00002 0.00000 0.00001 -0.00113 -0.00117 -0.00126 -0.00113 -0.00117 -0.00127 -0.00115 -0.00119 -0.00128 -0.00035 -0.00037 -0.00034 -0.00021 -0.00023 -0.00020 -0.00022 -0.00024 -0.00022 2.40769 2.63345 2.80211 2.79201 2.91844 2.92068 2.09953 2.09941 2.91310 2.09133 2.08954 2.92016 2.09775 2.09745 2.90769 2.09528 2.09890 2.92141 2.09846 2.09862 2.92323 2.08661 2.09317 2.92856 2.08605 2.09488 2.91812 2.09604 2.09620 2.91662 2.09530 2.08892 2.91687 2.09256 2.09270 2.09108 2.08950 2.09121 2.09011 2.09191 2.08791 2.09103 2.09098 2.08734 2.06158 2.17384 2.04776 1.97182 1.91270 1.91364 1.90369 1.90411 1.85414 1.96062 1.92021 1.92382 1.90624 1.90436 1.84491 1.97857 1.90634 1.90581 1.90747 1.90826 1.85319 1.96065 1.91703 1.90686 1.92035 1.90377 1.85191 1.97838 1.90818 1.90877 1.90531 1.90521 1.85385 2.10882 2.12367 2.05069 1.97032 1.88427 1.89030 1.90373 1.92201 1.89135 1.98322 1.91713 1.88661 1.91092 1.90451 1.85704 1.97216 1.90486 1.90475 1.91238 1.91193 1.85400 1.95000 1.91321 1.88768 1.91841 1.92189 1.87072 1.95385 1.90418 1.90479 1.92200 1.91908 1.85732 1.93642 1.94725 1.93684 1.88147 1.87778 1.88130 1.93561 1.94408 1.94027 1.88103 1.87975 1.88037 1.94131 1.94138 1.93992 1.87906 1.87954 1.87975 0.00138 3.13860 -3.13627 0.00095 -1.53224 0.57350 2.61794 1.60569 -2.57175 -0.52730 -1.67763 0.46958 2.48898 1.46788 -2.66810 -0.64870 -3.13026 1.02533 -1.00250 -1.00365 -3.13124 1.12411 1.02509 -1.10250 -3.13033 -3.12833 -0.99685 1.02275 1.02319 -3.12852 -1.10892 -0.99514 1.13633 -3.12725 3.12835 -1.01140 1.01323 -1.01931 1.12412 -3.13443 0.98955 3.13298 -1.12556 -3.13423 1.01905 -1.00402 1.01811 -1.11179 -3.13487 -1.00349 -3.13340 1.12672 -0.12393 3.02208 -2.26549 0.88052 1.99296 -1.14423 -3.13454 1.01631 -1.00285 -1.00303 -3.13536 1.12865 1.01646 -1.11588 -3.13504 -3.11230 -0.98130 1.05288 1.07628 -3.07591 -1.04172 -0.99720 1.13379 -3.11520 -3.09156 1.05979 -0.96299 1.04103 -1.09081 -3.11359 -0.98501 -3.11685 1.14356 1.04281 3.14105 -1.04383 -3.11226 -1.01402 1.08428 -1.08484 1.01340 3.11170 -1.03546 1.05954 -3.12632 3.11972 -1.06846 1.02886 1.06261 -3.12557 -1.02825 -1.03872 1.05583 -3.13288 1.08290 -3.10574 -1.01126 3.12411 -1.06453 1.02994 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000051 0.000008 0.006869 0.001705 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.191222e-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 1 2 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 8 8 9 10 4 5 17 18 6 19 20 7 21 22 8 23 24 11 25 26 12 27 28 13 29 30 14 31 32 15 33 34 16 35 36 37 38 39 40 41 42 43 44 45 1.2741 1.3936 1.4829 1.4775 1.5444 1.5456 1.111 1.111 1.5416 1.1067 1.1058 1.5453 1.1101 1.1099 1.5386 1.1088 1.1107 1.5459 1.1105 1.1105 1.5469 1.1042 1.1076 1.5497 1.1039 1.1085 1.5442 1.1092 1.1093 1.5434 1.1088 1.1054 1.5435 1.1073 1.1074 1.1065 1.1057 1.1066 1.106 1.107 1.1049 1.1065 1.1065 1.1046 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A84 8 8 9 4 4 4 5 5 17 3 3 3 6 6 19 3 3 3 7 7 21 4 4 4 8 8 23 5 5 5 11 11 25 1 1 2 2 2 2 12 12 27 2 2 2 13 13 29 7 7 7 14 14 31 9 9 9 15 15 33 10 10 10 16 16 35 11 11 11 37 37 38 12 12 12 40 40 41 13 13 13 43 43 44 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 9 10 10 5 17 18 17 18 18 6 19 20 19 20 20 7 21 22 21 22 22 8 23 24 23 24 24 11 25 26 25 26 26 2 6 6 12 27 28 27 28 28 13 29 30 29 30 30 14 31 32 31 32 32 15 33 34 33 34 34 16 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45 118.1189 124.557 117.3236 112.9807 109.5903 109.6392 109.0728 109.0972 106.2346 112.3314 110.0263 110.2217 109.2198 109.1179 105.7013 113.3621 109.2251 109.1969 109.2912 109.335 106.1794 112.3406 109.8331 109.2548 110.0173 109.0966 106.0991 113.3555 109.33 109.3635 109.1663 109.1602 106.2169 120.8288 121.6803 117.4904 112.89 107.9679 108.2991 109.0749 110.1259 108.3654 113.6295 109.8453 108.0905 109.4819 109.1248 106.4055 112.9961 109.1426 109.1342 109.571 109.5452 106.2251 111.7284 109.6187 108.1544 109.9157 110.1192 107.1828 111.944 109.0941 109.1446 110.1279 109.9538 106.4154 110.9481 111.5701 110.9738 107.7994 107.5895 107.789 110.8979 111.393 111.1697 107.7765 107.6975 107.7387 111.2318 111.2312 111.1519 107.6627 107.6869 107.7 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 10 10 8 8 8 10 10 10 8 8 8 9 9 9 5 5 5 17 17 17 18 18 18 4 4 4 17 17 17 18 18 18 3 3 3 19 19 19 20 20 20 3 3 3 21 21 21 22 22 22 4 4 23 23 24 24 5 5 5 25 25 25 26 26 26 2 2 2 27 27 27 28 28 28 2 2 2 29 29 29 30 30 30 7 7 7 31 31 31 32 32 32 9 9 9 33 33 33 34 34 34 10 10 10 35 35 35 36 36 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 1 6 1 6 12 27 28 12 27 28 13 29 30 13 29 30 6 19 20 6 19 20 6 19 20 7 21 22 7 21 22 7 21 22 8 23 24 8 23 24 8 23 24 11 25 26 11 25 26 11 25 26 1 2 1 2 1 2 14 31 32 14 31 32 14 31 32 15 33 34 15 33 34 15 33 34 16 35 36 16 35 36 16 35 36 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 42 43 44 45 43 44 45 43 44 0.0476 179.8033 -179.6857 0.07 -87.7476 32.9062 150.0431 92.0051 -147.3411 -30.2042 -96.2038 26.815 142.5227 84.061 -152.9202 -37.2125 -179.3309 58.7644 -57.4175 -57.4825 -179.3872 64.4309 58.7542 -63.1506 -179.3325 -179.23 -57.1056 58.6096 58.631 -179.2446 -63.5294 -57.0109 65.1135 -179.1713 179.3542 -57.8504 58.1412 -58.2832 64.5122 -179.4962 56.8149 179.6103 -64.3981 -179.5782 58.3859 -57.5256 58.3341 -63.7018 -179.6133 -57.4948 -179.5307 64.5578 -7.0572 173.1893 -129.7488 50.4978 114.2464 -65.507 -179.5877 58.2374 -57.452 -57.4606 -179.6355 64.6751 58.2465 -63.9284 -179.6178 -178.3219 -56.2256 60.3219 61.658 -176.2457 -59.6982 -57.1437 64.9526 -178.4999 -177.1469 60.7082 -55.1873 59.6352 -62.5097 -178.4052 -56.4533 -178.5982 65.5063 59.7492 179.9683 -59.8082 -178.3163 -58.0972 62.1263 -62.1559 58.0633 178.2867 -59.2631 60.7743 -179.0525 178.8113 -61.1513 59.0219 60.9485 -179.014 -58.8408 -59.4942 60.5156 -179.4812 62.0577 -177.9325 -57.9293 179.0109 -60.9793 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 198.15589999999992 AuxInfo=1/0/N:14,15,16,11,12,13,7,5,3,4,6,9,10,8,2,1/E:(2,3)(5,6)(12,13)/CRV:14.3,16.1/rA:45O1NCCCCCC3CCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s1s2s6;s2;s2;s7;s9;s10;s11;s12;s13;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.265828 0.000000 4.286034 5.023506 0.000000 2.762637 3.805374 1.532575 0.000000 5.149894 6.314867 1.534893 2.530088 0.000000 2.417076 2.494021 2.534740 1.533905 3.896938 0.000000 6.611147 7.557793 2.536502 3.896422 1.534312 5.071220 0.000000 1.222947 1.402745 3.873742 2.507424 5.037469 1.516186 6.368568 0.000000 2.730758 1.488681 6.346878 4.996560 7.525224 3.869753 8.856616 2.492112 0.000000 3.640440 1.481405 5.330820 4.447713 6.784948 2.927241 7.821743 2.545101 2.532904 0.000000 7.634872 8.842945 3.902086 5.066523 2.536440 6.396459 1.535292 7.573871 10.060806 9.232302 0.000000 3.558380 2.495744 7.114038 5.794821 8.273183 4.700815 9.590395 3.410101 1.538705 3.266764 10.781715 0.000000 4.356117 2.497507 5.562566 4.847303 7.004912 3.431966 7.939008 3.302466 3.401458 1.540472 9.359132 4.487230 0.000000 9.046271 10.091225 5.071326 6.390799 3.897167 7.606011 2.534837 8.884216 11.375484 10.334508 1.527122 12.088949 10.391638 0.000000 4.636385 3.843233 8.514600 7.127278 9.601753 6.118055 10.972730 4.727041 2.523890 4.599903 12.104886 1.525173 5.630342 13.456649 0.000000 5.798547 3.843374 6.369605 5.940179 7.860021 4.528827 8.579087 4.673469 4.706002 2.528040 10.062308 5.561645 1.524285 10.933227 6.669212 0.000000 4.727454 5.182322 1.106977 2.176587 2.175052 2.771075 2.766539 4.173851 6.559806 5.314975 4.194839 7.139475 5.717475 5.191074 8.601825 6.361269 0.000000 4.744194 5.174093 1.106924 2.176755 2.175147 2.769924 2.766493 4.177035 6.550469 5.275083 4.194900 7.469987 5.208413 5.191125 8.873639 5.880691 1.766867 0.000000 2.686469 4.056067 2.185310 1.109163 2.770074 2.173237 4.200270 2.731815 5.077126 4.855340 5.193652 6.062391 5.039998 6.581874 7.266930 6.251163 3.101578 2.553221 0.000000 2.656784 4.064644 2.185689 1.109521 2.771908 2.172975 4.201566 2.725622 5.087603 4.896044 5.195497 5.650790 5.559648 6.583338 6.932883 6.700468 2.551860 3.102079 1.757847 0.000000 5.112985 6.470439 2.176454 2.759742 1.107407 4.188183 2.176779 5.154286 7.582085 7.058418 2.768055 8.466822 7.137517 4.190562 9.710932 8.094205 3.092515 2.538976 2.536076 3.089830 0.000000 5.097584 6.476938 2.176351 2.759640 1.107453 4.188836 2.176787 5.151694 7.590125 7.088069 2.768118 8.177001 7.516454 4.190516 9.463488 8.449166 2.538488 3.092507 3.087082 2.537787 1.764968 0.000000 3.148956 2.770245 2.775020 2.180060 4.199660 1.110208 5.201240 2.164736 4.180896 2.811263 6.589893 5.212639 2.806393 7.698189 6.596639 3.800020 3.105591 2.547685 2.541181 3.095889 4.393985 4.738789 0.000000 3.129347 2.788477 2.769493 2.178614 4.196397 1.108964 5.196252 2.162259 4.200338 2.884431 6.586186 4.729792 3.666406 7.693394 6.230435 4.506177 2.543409 3.095577 3.094547 2.543120 4.735037 4.394162 1.773690 0.000000 6.918917 7.660510 2.769803 4.193965 2.177145 5.194693 1.106816 6.559375 9.005439 7.785518 2.175138 9.858963 7.696758 2.766398 11.255276 8.224132 3.091986 2.537939 4.405210 4.745142 2.541803 3.094469 5.085584 5.378762 0.000000 6.907506 7.666023 2.769750 4.193883 2.177105 5.195248 1.106835 6.557339 9.012214 7.812472 2.175122 9.611206 8.049498 2.766303 11.042475 8.573835 2.537899 3.091748 4.743839 4.405581 3.094426 2.541640 5.386361 5.081298 1.765049 0.000000 2.300646 2.127919 6.362126 4.902479 7.373436 4.059848 8.791299 2.561828 1.118512 3.432461 9.879793 2.185703 4.108447 11.264120 2.786734 5.532339 6.723467 6.623615 4.780131 4.915954 7.296726 7.387445 4.444079 4.598130 8.984239 9.058056 0.000000 3.644469 2.132587 7.044538 5.763900 8.276798 4.549278 9.561184 3.302612 1.109922 2.672405 10.804204 2.195650 3.151115 12.083850 2.760535 4.342092 7.288997 7.098824 5.769594 5.999201 8.283295 8.446620 4.617052 4.909486 9.603075 9.744325 1.791949 0.000000 3.938673 2.133971 4.800319 4.143544 6.297928 2.640201 7.214118 2.756641 3.386870 1.112352 8.666200 3.860736 2.192880 9.691128 5.307311 2.770388 4.586649 4.787487 4.776000 4.573154 6.729546 6.588106 2.608917 2.212322 7.207098 7.075284 4.236261 3.714864 0.000000 4.373864 2.125120 6.372988 5.471485 7.826167 3.962919 8.857294 3.409471 2.594405 1.113602 10.272473 2.937209 2.186962 11.364477 4.123866 2.768838 6.274249 6.353742 5.899146 5.811438 8.131170 8.069089 3.920197 3.789024 8.845015 8.788039 3.670865 2.528188 1.775129 0.000000 7.600032 8.959605 4.196006 5.185140 2.767647 6.578478 2.176956 7.650554 10.109727 9.457401 1.107691 10.708274 9.748083 2.168064 11.995762 10.529014 4.393961 4.735994 5.369820 5.074576 3.090826 2.536806 6.946055 6.713850 3.092775 2.539015 9.890638 10.935162 8.879288 10.458801 0.000000 7.610538 8.954998 4.196134 5.185319 2.767774 6.578147 2.176979 7.652419 10.103803 9.435230 1.107676 10.931541 9.458698 2.168073 12.192260 10.246053 4.736062 4.394243 5.072955 5.372429 2.536903 3.091115 6.715361 6.942035 2.539041 3.092781 9.823134 10.809473 8.984879 10.506875 1.766870 0.000000 4.257980 2.728285 7.300210 6.126201 8.567170 4.878301 9.781360 3.823761 2.187156 2.983430 11.055025 1.106194 4.305272 12.283313 2.170750 5.123686 7.184740 7.602884 6.538664 6.048070 8.870007 8.514630 5.310443 4.693061 10.010813 9.697345 3.108372 2.583307 3.448032 2.362798 11.014450 11.291808 0.000000 3.212251 2.745200 6.697220 5.372234 7.750485 4.472017 9.085556 3.241256 2.174615 3.700535 10.207719 1.109511 5.046735 11.534067 2.171425 6.166960 6.675728 7.204052 5.716051 5.036408 7.997315 7.525435 5.191568 4.431607 9.466933 9.071795 2.511246 3.105266 4.048819 3.574323 10.038057 10.397017 1.767166 0.000000 4.085671 2.743293 4.739914 4.125118 6.130609 2.882775 7.037863 3.062844 3.849536 2.184457 8.431350 5.073711 1.108791 9.458641 6.274559 2.171886 5.031701 4.279367 4.222220 4.977552 6.193110 6.734205 2.021289 3.331281 6.738158 7.238713 4.327684 3.772429 2.562722 3.106583 8.880128 8.476729 5.043709 5.473765 0.000000 4.507029 2.736436 6.320219 5.452229 7.685469 4.122638 8.706387 3.659649 3.180241 2.181481 10.067793 4.411749 1.108097 11.158674 5.314494 2.171733 6.596431 5.974083 5.458886 6.128399 7.689035 8.181289 3.552402 4.524502 8.460287 8.910107 3.783626 2.624789 3.107983 2.546308 10.451476 10.070445 4.371147 5.129690 1.763104 0.000000 9.313115 10.214416 5.236449 6.618069 4.228319 7.734823 2.805225 9.065686 11.536148 10.356332 2.183087 12.347019 10.257750 1.095836 13.730792 10.708679 5.417292 5.121189 6.753144 6.980409 4.422546 4.761880 7.668704 7.864920 2.583356 3.128990 11.457014 12.162687 9.735724 11.404374 3.091778 2.537414 12.512661 11.878746 9.287190 11.016519 0.000000 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2.583005 6.494186 1.545931 7.717913 10.179830 9.329444 0.000000 3.390746 2.525148 7.089084 5.739089 8.262095 4.654951 9.610721 3.304380 1.546907 3.393789 10.817668 0.000000 4.561023 2.533808 5.877518 5.116699 7.327369 3.710006 8.291739 3.468741 3.330025 1.549720 9.726845 4.525901 0.000000 9.210901 10.222599 5.159530 6.501931 3.961552 7.722857 2.576750 9.043555 11.507068 10.445190 1.544191 12.152785 10.777343 0.000000 4.518926 3.885963 8.519928 7.106870 9.623914 6.104938 11.022250 4.666429 2.557850 4.713953 12.172517 1.543366 5.614934 13.549898 0.000000 6.001912 3.891632 6.704389 6.215483 8.200507 4.799309 8.960272 4.831653 4.662322 2.563572 10.454780 5.648400 1.543524 11.348587 6.695636 0.000000 4.768691 5.229727 1.111024 2.184054 2.178376 2.790594 2.814517 4.222279 6.593837 5.367313 4.252992 7.125298 6.046533 5.279988 8.614930 6.717744 0.000000 4.830467 5.196561 1.110956 2.184634 2.178643 2.801391 2.802183 4.236475 6.572658 5.284167 4.249367 7.454485 5.517108 5.266903 8.886225 6.214245 1.777285 0.000000 2.778998 4.066531 2.186416 1.106675 2.820626 2.173553 4.258713 2.785189 5.094918 4.843865 5.291939 5.991343 5.256830 6.691632 7.234094 6.472560 3.102304 2.543272 0.000000 2.671117 4.119070 2.188226 1.105752 2.812831 2.171549 4.262571 2.771656 5.129861 4.947788 5.286662 5.587167 5.819377 6.695949 6.906397 6.968952 2.553545 3.103621 1.763446 0.000000 5.225351 6.532558 2.179656 2.796756 1.110084 4.236501 2.180282 5.251895 7.648908 7.097900 2.815290 8.440538 7.436250 4.251213 9.719095 8.409725 3.094181 2.539338 2.585266 3.117572 0.000000 5.185947 6.569052 2.179169 2.808069 1.109921 4.236706 2.180729 5.252853 7.679987 7.165179 2.809355 8.165228 7.840345 4.251858 9.487225 8.787889 2.527680 3.093937 3.151092 2.589599 1.775065 0.000000 3.224818 2.745181 2.795667 2.183058 4.243278 1.108817 5.266278 2.182835 4.166175 2.769559 6.679582 5.180341 3.089784 7.803224 6.594600 4.068497 3.112302 2.574792 2.539628 3.091421 4.443122 4.777855 0.000000 3.134038 2.834119 2.789645 2.176978 4.228732 1.110674 5.260258 2.172347 4.218630 2.962757 6.665340 4.713671 3.988216 7.797266 6.239879 4.835116 2.555605 3.127006 3.089562 2.529229 4.765238 4.415778 1.773719 0.000000 7.040490 7.731970 2.816335 4.250358 2.181060 5.268941 1.110454 6.665834 9.075264 7.841409 2.179501 9.880810 8.039785 2.799267 11.303808 8.601870 3.148851 2.578042 4.446092 4.795542 2.533675 3.096715 5.152833 5.450780 0.000000 7.009225 7.757138 2.810174 4.254528 2.181561 5.263105 1.110544 6.662189 9.096839 7.894533 2.179489 9.642098 8.407053 2.805385 11.101227 8.962428 2.584676 3.118405 4.796106 4.468755 3.096848 2.540610 5.437013 5.140269 1.776295 0.000000 2.391722 2.104395 6.415703 4.953962 7.477411 4.073209 8.900719 2.568678 1.104208 3.377343 10.032992 2.174541 3.962559 11.424449 2.805368 5.415359 6.784502 6.641269 4.814369 5.012968 7.386692 7.531063 4.412286 4.636311 9.058549 9.173497 0.000000 3.751050 2.111220 7.114074 5.833089 8.392340 4.582314 9.681892 3.323198 1.107639 2.595638 10.965971 2.190640 2.986747 12.250257 2.786788 4.186952 7.333212 7.161780 5.858054 6.073966 8.414941 8.572530 4.642976 4.924530 9.713159 9.844720 1.793559 0.000000 3.943710 2.123459 4.706052 4.053253 6.229180 2.531768 7.161065 2.692996 3.415500 1.103922 8.637649 4.077983 2.182061 9.675543 5.516694 2.801784 4.542909 4.627428 4.629356 4.561104 6.626315 6.570094 2.354058 2.232173 7.113039 7.051743 4.210659 3.656079 0.000000 4.370282 2.104533 6.317989 5.417299 7.796376 3.894208 8.839478 3.342234 2.626181 1.108541 10.279790 3.093197 2.180865 11.381502 4.293831 2.772749 6.205295 6.295241 5.848922 5.767076 8.110004 8.045732 3.834842 3.722464 8.824756 8.757568 3.667994 2.500069 1.771654 0.000000 7.739243 9.089345 4.251375 5.278654 2.812002 6.671647 2.178244 7.796300 10.241164 9.566511 1.109175 10.742610 10.116619 2.182263 12.064275 10.917909 4.436658 4.781397 5.477612 5.171370 3.142728 2.581844 7.029307 6.781566 3.093284 2.530606 10.074052 11.103840 8.882478 10.466581 0.000000 7.759651 9.062316 4.251566 5.269042 2.805763 6.671325 2.178203 7.793093 10.215532 9.518840 1.109267 10.950530 9.810466 2.181997 12.243504 10.622355 4.784828 4.446045 5.166665 5.448641 2.581407 3.122747 6.808285 7.015792 2.535668 3.093310 9.962158 10.981477 8.928133 10.518978 1.774346 0.000000 4.079592 2.756932 7.257466 6.050476 8.529822 4.819069 9.779736 3.702472 2.184987 3.160287 11.062064 1.108803 4.412949 12.321249 2.185699 5.287111 7.141340 7.587326 6.460306 5.944426 8.828082 8.459288 5.285368 4.647950 10.026585 9.697555 3.090920 2.558161 3.730064 2.561450 11.005158 11.290169 0.000000 2.904046 2.764093 6.618330 5.248038 7.674908 4.376323 9.052840 3.072078 2.163422 3.841298 10.182924 1.105399 5.113057 11.547109 2.185760 6.298394 6.632917 7.131768 5.554257 4.907947 7.886093 7.453697 5.107020 4.398599 9.432242 9.070067 2.481642 3.087547 4.307106 3.725008 10.016182 10.337893 1.782002 0.000000 4.365596 2.795013 5.191167 4.518392 6.575969 3.294150 7.512391 3.311015 3.779606 2.179569 8.913791 5.112255 1.107329 9.956382 6.251166 2.187456 5.508461 4.715510 4.529615 5.356530 6.594099 7.185206 2.463548 3.789543 7.190413 7.728724 4.171269 3.620639 2.524208 3.091835 9.370729 8.929025 5.153123 5.542965 0.000000 4.718902 2.754168 6.675050 5.753087 8.060444 4.411714 9.116523 3.829415 3.049690 2.180283 10.499953 4.344057 1.107408 11.612650 5.177678 2.185284 6.937834 6.351038 5.742502 6.392645 8.062714 8.538026 3.890556 4.814074 8.879488 9.306262 3.577872 2.412006 3.091519 2.542328 10.869566 10.502707 4.371188 5.079588 1.773587 0.000000 9.472200 10.322416 5.317209 6.715403 4.281418 7.841763 2.842885 9.210363 11.644832 10.442271 2.197903 12.401692 10.622682 1.106545 13.812823 11.107366 5.504829 5.190005 6.842391 7.078173 4.468348 4.813417 7.764797 7.965476 2.611967 3.168871 11.579542 12.309850 9.679855 11.408994 3.108309 2.547915 12.554163 11.879856 9.752751 11.464024 0.000000 9.983373 11.138019 6.099955 7.356525 4.781825 8.654138 3.540532 9.913996 12.377612 11.435238 2.205126 13.006340 11.775742 1.105718 14.368189 12.394696 6.267927 6.259133 7.472192 7.471758 4.941523 4.939622 8.776375 8.765866 3.816759 3.821401 12.234424 13.149139 10.693733 12.378457 2.531112 2.530545 13.221495 12.358093 10.937581 12.579158 1.787480 0.000000 9.456400 10.347381 5.318064 6.724009 4.286439 7.843094 2.843771 9.214149 11.668543 10.487105 2.198282 12.218373 10.908918 1.106615 13.654248 11.393181 5.204087 5.482822 7.082592 6.866622 4.817437 4.480082 7.961586 7.759691 3.160114 2.619463 11.677614 12.420912 9.638563 11.361476 2.548486 3.108434 12.297895 11.600218 10.162299 11.804235 1.785813 1.787418 0.000000 4.366245 4.205289 8.609183 7.122371 9.596132 6.292044 11.055684 4.775686 2.813865 5.252968 12.118371 2.196162 6.037660 13.548544 1.106048 7.261529 8.826416 8.998151 7.100093 6.885872 9.578960 9.435324 6.805784 6.587738 11.355391 11.231832 2.609279 3.129924 6.083157 5.024128 11.992233 12.099890 3.109724 2.545019 6.528252 5.520482 13.825036 14.314297 13.731351 0.000000 5.228852 4.205123 9.116603 7.739537 10.299987 6.613838 11.665666 5.209593 2.833819 4.780800 12.873503 2.203125 5.458724 14.221640 1.106981 6.404567 9.221776 9.369540 7.835581 7.666744 10.375209 10.256098 6.945798 6.763325 11.860460 11.751899 3.197595 2.608929 5.693447 4.236339 12.837758 12.930265 2.552878 3.113796 6.202678 4.876151 14.415717 15.073702 14.333347 1.787838 0.000000 5.221892 4.713508 9.129581 7.746630 10.200472 6.788447 11.585263 5.413201 3.523155 5.481532 12.710114 2.198708 6.513914 14.081690 1.104866 7.504873 9.131704 9.580230 7.963466 7.427464 10.366047 9.968867 7.370818 6.793060 11.940453 11.593518 3.810080 3.810527 6.174167 4.953961 12.524071 12.838317 2.534826 2.535085 7.190473 6.153165 14.408151 14.885677 14.128106 1.785230 1.786453 0.000000 6.204829 4.221505 6.229437 5.967538 7.738188 4.603013 8.355303 4.959352 5.234005 2.827058 9.878846 6.120072 2.200885 10.676366 7.315342 1.106521 6.118326 5.702707 6.359055 6.747509 8.057029 8.353357 3.840506 4.469214 7.975019 8.263732 6.009852 4.944616 2.613455 3.123966 10.363037 10.133625 5.677834 6.633362 2.558671 3.112347 10.422183 11.746940 10.647822 7.917881 7.138014 8.056436 0.000000 6.462143 4.198497 7.522156 6.958364 9.044264 5.468343 9.834684 5.325128 4.733019 2.835122 11.342095 5.496279 2.200857 12.247851 6.420226 1.106495 7.445038 7.125346 7.279149 7.605637 9.305770 9.553033 4.888913 5.378430 9.537277 9.768973 5.611691 4.137297 3.178254 2.589141 11.747653 11.553903 4.983126 6.255270 3.113667 2.549110 12.050373 13.300829 12.238505 7.106441 6.016438 7.145489 1.786531 0.000000 6.720076 4.720866 7.284334 6.860248 8.724815 5.543681 9.423829 5.603084 5.404828 3.527825 10.890735 6.514855 2.198405 11.735272 7.457915 1.104578 7.395674 6.665932 6.990202 7.698572 8.841220 9.402380 4.687430 5.705920 8.955698 9.500814 6.039908 4.820671 3.812633 3.794464 11.437584 10.987884 6.236817 7.204823 2.530188 2.534450 11.401357 12.772120 11.839112 7.947736 7.081517 8.325844 1.785260 1.785387 0.000000 0.8198257 0.1380739 0.1213252 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= 206 206 206 206 206 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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= 11935 NPrTT= 58393 LenC2= 9787 LenP2D= 30193. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 1.79D-03 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 206 206 206 206 206 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -679.437158756830 -679.483706789887 -0.046548033057 -679.780628994108 -0.296922204221 -678.667251518100 1.113377476008 -679.820697652571 -1.153446134470 -679.936548386690 -0.115850734120 -679.938168332100 -0.001619945410 -679.938491075566 -0.000322743467 -679.938507357986 -0.000016282420 -679.938861490609 -0.000354132623 -679.938861456785 0.000000033823 -679.938861669692 -0.000000212907 -679.938861747267 -0.000000077575 -679.938861762452 -0.000000015185 -679.938861762844 -0.000000000392 -679.938861762869 -0.000000000025 -679.938861762888 -0.000000000019 -679.938861763 17 6.767082129771e+02 -3.791688183409e+03 1.329202240816e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339704. IVT= 163828 IEndB= 163828 NGot= 939524096 MDV= 654436013 LenX= 654436013 LenY= 654388048 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.08932724e-01 -1.26508162e+00 -5.25738366e-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 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 1 1 1 1 1 1 -0.010798816 0.064116139 0.029350956 0.005274260 -0.005005806 -0.001471104 0.001428035 0.004973606 0.002600463 0.001955949 0.000860793 -0.000395627 0.000173174 -0.005020352 -0.002618481 -0.004971461 -0.002634473 -0.000617783 -0.001171934 0.005449943 0.002781932 0.023848566 -0.051844122 -0.023770358 -0.009178380 0.002389277 0.002816579 -0.002930947 0.005983245 0.000816821 -0.001039631 -0.000270662 -0.000231402 -0.003356395 0.002124287 -0.001591869 0.000240321 0.000287098 0.002709544 -0.005874552 0.002034576 0.000956291 0.004108621 0.004545834 -0.002620641 0.000143794 -0.007334454 0.002913740 -0.000262260 0.000589300 -0.002301438 -0.000384337 -0.001515219 0.001861939 -0.000061384 -0.001636412 -0.001335019 -0.000249634 -0.002379625 -0.000283177 0.000033991 -0.001042891 0.001530838 0.000087633 0.000536730 -0.001725302 -0.000850753 0.001832083 -0.001409357 -0.000354393 0.000096162 -0.000296640 -0.000047155 -0.001199851 0.001973666 0.000016053 0.000848889 -0.002156891 -0.000076307 -0.006261226 -0.007154550 -0.000199219 -0.000945097 -0.002212383 0.001544104 -0.000644292 0.003347924 -0.003330721 0.001160238 0.003031396 0.000893413 0.000423935 -0.001068851 0.000843998 -0.000600379 0.001029072 0.000820267 -0.002304374 0.000032729 -0.000021649 -0.001380126 0.002654840 0.001484135 -0.000086283 -0.001840343 0.001013874 0.001133063 -0.001494418 0.000502415 -0.005987989 0.003439912 -0.006396510 0.002884243 0.001327123 0.000672211 -0.000855050 -0.006853515 -0.001844370 0.003530350 0.004173375 0.004410704 -0.005146903 0.002754812 0.003091277 0.002710850 -0.004523786 -0.004708695 -0.000325851 -0.004870369 0.006019263 0.000189044 -0.002778388 -0.000496554 -0.004278253 0.003517740 0.064116139 0.008616097 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -679.947484216639 -679.947518498158 -0.000034281519 -679.947518276327 0.000000221831 -679.947518553272 -0.000000276945 -679.947518577237 -0.000000023966 -679.947518579486 -0.000000002248 -679.947518579703 -0.000000000217 -679.947518579735 -0.000000000033 -679.947518580 8 6.762151263411e+02 -3.767270130887e+03 1.317267575525e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339704. IVT= 163828 IEndB= 163828 NGot= 939524096 MDV= 654436013 LenX= 654436013 LenY= 654388048 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= 23871 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.714483 -14.020081 -9.983040 -9.936946 -9.921224 -9.903699 -9.899313 -9.894009 -9.889331 -9.883087 -9.882786 -9.881756 -9.880769 -9.880184 -9.880155 -9.875447 -0.928643 -0.842725 -0.724763 -0.717417 -0.704629 -0.694307 -0.662768 -0.630152 -0.622981 -0.595808 -0.551245 -0.545403 -0.529495 -0.508157 -0.505980 -0.476299 -0.442942 -0.433048 -0.423185 -0.407137 -0.402477 -0.397693 -0.390314 -0.372093 -0.370728 -0.366564 -0.360291 -0.347274 -0.342798 -0.337213 -0.332179 -0.327703 -0.320737 -0.317633 -0.312707 -0.305455 -0.302430 -0.298178 -0.293979 -0.286829 -0.285145 -0.279167 -0.273219 -0.271238 -0.266855 -0.259521 -0.192349 -0.185563 -0.009257 0.069640 0.077306 0.084645 0.089328 0.093944 0.096081 0.097363 0.104361 0.111148 0.119420 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1.166895 1.175131 1.188934 1.196256 1.209134 1.227228 1.233837 1.250232 1.275691 1.328100 1.359877 1.426964 1.495807 1.507260 1.570878 1.720451 22.440528 22.496626 22.519723 22.525571 22.577703 22.595912 22.615658 22.617292 22.646567 22.653646 22.669945 22.677467 22.696852 22.700419 31.534573 41.582856 29.117695 22.046156 15.958025 15.958424 15.958329 15.958434 15.955986 15.957784 15.958432 15.958929 15.958178 15.957807 15.958409 15.957568 15.958067 15.957737 2.397513 2.064360 1.332086 1.386311 1.408501 1.393898 1.406219 1.473947 1.499224 1.477588 1.460799 1.325209 1.390249 1.280693 1.193112 1.365031 1.241256 1.146029 0.856610 0.927299 1.052834 1.125304 1.034124 1.063164 1.009345 1.019460 1.252935 1.119283 1.270239 1.469026 1.124866 1.285995 1.230023 1.303300 1.304374 1.325155 1.346808 1.139721 1.190712 1.156037 1.279656 1.257825 1.184803 1.084053 1.007041 1.519725 2.025222 2.324638 2.098659 1.075870 1.108040 1.014402 1.157288 1.006205 1.058738 1.122316 1.213377 1.137857 1.111444 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2.556040 2.562900 2.580569 2.712607 2.618372 2.656052 2.780608 2.660606 2.678508 2.718581 3.138208 2.850332 3.292640 2.944291 3.189469 5.152607 57.408623 57.412280 57.413755 57.414473 57.413139 57.395828 57.406738 57.396843 57.387871 57.383759 57.378048 57.379669 57.376169 57.376004 80.072251 105.844461 6.762151263411D+02 PT2425.100S Thu Jan 4 18:02:15 2018 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 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 H H H H H H -0.250600 -0.154829 -0.378616 -0.391655 -0.379130 -0.523967 -0.359932 0.217498 -0.360089 -0.349408 -0.360075 -0.346410 -0.356439 -0.710530 -0.694955 -0.689900 0.189418 0.189105 0.218132 0.220981 0.197139 0.197123 0.222218 0.224791 0.190335 0.190562 0.250945 0.195055 0.208878 0.209588 0.197558 0.197454 0.190063 0.229507 0.209834 0.211148 0.212586 0.218268 0.212680 0.222275 0.208129 0.221855 0.214100 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.71448 -14.02008 -9.98304 -9.93695 -9.92122 -9.90370 -9.89931 -9.89401 -9.88933 -9.88309 -9.88279 -9.88176 -9.88077 -9.88018 -9.88015 -9.87545 -0.92864 -0.84272 -0.72476 -0.71742 -0.70463 -0.69431 -0.66277 -0.63015 -0.62298 -0.59581 -0.55124 -0.54540 -0.52949 -0.50816 -0.50598 -0.47630 -0.44294 -0.43305 -0.42319 -0.40714 -0.40248 -0.39769 -0.39031 -0.37209 -0.37073 -0.36656 -0.36029 -0.34727 -0.34280 -0.33721 -0.33218 -0.32770 -0.32074 -0.31763 -0.31271 -0.30546 -0.30243 -0.29818 -0.29398 -0.28683 -0.28514 -0.27917 -0.27322 -0.27124 -0.26686 -0.25952 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-1.20188 0.90796 -1.20145 -0.06043 -0.03092 -0.68893 0.04099 -0.40582 0.27973 0.32792 1.52045 0.09463 -0.14373 -0.10529 0.10096 0.03405 -0.06883 0.08960 -0.13192 -0.11065 0.11528 0.04707 0.02969 0.00959 0.09966 -0.04574 -0.08158 -0.04598 -0.07368 0.03468 -0.00434 0.00366 0.05780 -0.02537 0.05031 0.04938 0.05132 -0.00308 -0.00877 0.00357 -0.01418 -0.02295 -0.01046 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S 1.13251 0.85922 0.96913 0.86922 1.31479 1.02937 1.03593 0.45515 0.24687 0.37451 1.15921 0.83105 0.81861 0.71266 0.95571 0.97524 1.14258 0.05053 0.11021 0.37864 1.17431 0.81421 0.72265 0.62092 0.86252 0.88465 0.90399 0.05132 0.15439 0.17766 1.17428 0.81420 0.72300 0.62537 0.84210 0.89710 0.92067 0.03631 0.13587 0.21651 1.17431 0.81422 0.72387 0.61848 0.85792 0.88572 0.90841 0.04404 0.15265 0.19295 1.17426 0.81412 0.72236 0.65833 0.86580 0.90102 0.91026 0.11057 0.17550 0.20082 1.17432 0.81423 0.72477 0.61190 0.85938 0.88358 0.90587 0.04050 0.15156 0.18572 1.17457 0.81410 0.78674 0.25777 0.87786 0.84426 0.74900 0.05978 0.05143 0.16647 1.17433 0.81422 0.73497 0.63232 0.80720 0.90777 0.91572 0.07630 0.12997 0.15673 1.17433 0.81423 0.73339 0.64689 0.95887 0.78325 0.89092 0.18419 0.03634 0.14543 1.17431 0.81428 0.72450 0.60712 0.85237 0.88667 0.90974 0.04736 0.15260 0.18793 1.17430 0.81428 0.72710 0.59933 0.88289 0.89606 0.87540 0.10497 0.14155 0.13531 1.17431 0.81428 0.72739 0.59593 0.92344 0.85009 0.87880 0.20562 0.04293 0.13475 1.17427 0.81436 0.72499 0.68397 0.88397 0.90222 0.91199 0.16920 0.20573 0.22625 1.17425 0.81439 0.72434 0.68505 0.87822 0.90736 0.91657 0.15513 0.20580 0.22303 1.17425 0.81439 0.72431 0.68416 0.91720 0.87483 0.91148 0.21933 0.14534 0.21066 0.51381 0.30293 0.51399 0.30268 0.51219 0.27444 0.51165 0.26483 0.51344 0.29487 0.51341 0.29414 0.51193 0.26386 0.50943 0.26584 0.51361 0.30092 0.51358 0.30048 0.50887 0.24177 0.51606 0.29299 0.51747 0.25621 0.51423 0.27471 0.51414 0.28995 0.51413 0.29046 0.51431 0.29820 0.51208 0.24685 0.51360 0.27664 0.51373 0.28125 0.51102 0.28001 0.51142 0.27330 0.51099 0.27987 0.51002 0.27045 0.51090 0.28602 0.51068 0.26909 0.51038 0.27877 0.51027 0.27953 0.51027 0.26481 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 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 H H H H H H -0.286694 -0.134442 -0.366609 -0.385411 -0.372565 -0.533026 -0.351834 0.218026 -0.349518 -0.367828 -0.356872 -0.351209 -0.347548 -0.696932 -0.684138 -0.675935 0.183266 0.183336 0.213370 0.223524 0.191687 0.192447 0.224208 0.224726 0.185472 0.185941 0.249360 0.190950 0.226324 0.211062 0.195913 0.195407 0.187490 0.241071 0.209760 0.205016 0.208973 0.215283 0.209142 0.219536 0.203075 0.220234 0.210849 0.210201 0.224917 0.00000 5.36848227e-01 -1.40887920e+00 -4.97138066e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.3645 -3.5810 -1.2636 4.0351 -94.8891 -106.3621 -102.5541 -5.5009 -1.6339 -2.8297 6.3793 -5.0936 -1.2857 -5.5009 -1.6339 -2.8297 75.9058 1.0975 9.1678 9.0360 4.7158 5.5549 4.6354 3.8199 -0.3804 -0.6925 -10417.6699 -1735.5419 -287.3903 16.9505 -31.9677 70.9313 -12.9261 0.8923 17.3657 -1994.7918 -1761.1696 -331.5609 -9.9270 -4.6246 29.3364 0 -679.9475186 6.431E-9 1.516E-5 4.742875,-3.7869984,-0.9558766,-4.0897596,-1.214763,-2.1038132 C01 [X(C14H29N1O1)] 0.5368482 -1.4088792 -0.4971381 @ -0.000010150 0.000029578 0.000011040 0.000015174 0.000066660 0.000010357 0.000003266 -0.000011055 0.000001856 0.000003006 0.000013198 -0.000010927 -0.000005736 0.000007202 0.000007935 -0.000045151 -0.000023688 0.000044617 0.000007067 -0.000010490 -0.000003745 0.000027634 -0.000061044 -0.000057772 -0.000010264 -0.000034406 -0.000003099 -0.000010192 0.000018368 0.000008199 -0.000000721 0.000007909 0.000009650 -0.000014324 -0.000042263 -0.000018660 0.000002947 0.000007882 0.000009890 -0.000012421 -0.000005201 0.000000987 0.000011464 0.000038492 0.000013497 0.000003328 -0.000023725 0.000000994 0.000000616 -0.000002239 0.000006241 -0.000001758 0.000003201 -0.000003676 -0.000007704 -0.000006340 0.000001340 0.000011247 -0.000005509 0.000002770 -0.000000600 0.000001616 -0.000005098 0.000001786 -0.000002409 0.000001305 -0.000002649 0.000015436 -0.000002532 0.000011401 0.000010929 -0.000008150 -0.000001086 0.000003859 0.000000076 -0.000001828 -0.000003447 0.000008681 -0.000011881 0.000000614 -0.000012757 0.000014841 0.000005177 -0.000002769 0.000020042 0.000011634 0.000008805 0.000010689 -0.000017573 -0.000014945 0.000000820 -0.000004208 0.000000376 0.000000181 -0.000000525 -0.000003642 -0.000008940 0.000011136 0.000003060 -0.000002078 0.000007344 -0.000007214 -0.000003673 -0.000004971 0.000002499 -0.000005502 0.000002449 -0.000003861 0.000000617 0.000007029 -0.000001442 0.000009317 -0.000006959 0.000000672 0.000001266 -0.000002185 0.000014454 0.000006595 -0.000007484 -0.000019811 -0.000008571 0.000000722 -0.000002691 0.000001984 -0.000011286 -0.000005122 0.000007837 0.000005310 0.000011837 -0.000009659 0.000001282 0.000006740 0.000001763 0.000009978 0.000000034 198.15589999999992 AuxInfo=1/0/N:14,15,16,11,12,13,7,5,3,4,6,9,10,8,2,1/E:(2,3)(5,6)(12,13)/CRV:14.3,16.1/rA:45O1NCCCCCC3CCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s1s2s6;s2;s2;s7;s9;s10;s11;s12;s13;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000230161 EM64L-G09RevD.01 4-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C14H29NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 198.15589999999992 0 1 AuxInfo=1/0/N:14,15,16,11,12,13,7,5,3,4,6,9,10,8,2,1/E:(2,3)(5,6)(12,13)/CRV:14.3,16.1/rA:45O1NCCCCCC3CCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s1s2s6;s2;s2;s7;s9;s10;s11;s12;s13;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17947.inp" -scrdir="/scratch/" chk=000230161-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 000230161 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 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 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 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 (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| 0.000133 0.000024 0.067116 0.023292 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.210619e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1093.8398916727 218 500 218 64 64 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 45 45 45 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 0 198.15589999999992 AuxInfo=1/0/N:14,15,16,11,12,13,7,5,3,4,6,9,10,8,2,1/E:(2,3)(5,6)(12,13)/CRV:14.3,16.1/rA:45O1NCCCCCC3CCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s1s2s6;s2;s2;s7;s9;s10;s11;s12;s13;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.320555 0.000000 4.353621 5.065569 0.000000 2.818656 3.837003 1.544377 0.000000 5.250656 6.388131 1.545551 2.576360 0.000000 2.459582 2.507744 2.563336 1.541557 3.948133 0.000000 6.727987 7.646596 2.582784 3.961340 1.545287 5.146118 0.000000 1.274057 1.393553 3.936153 2.558685 5.134916 1.538612 6.482069 0.000000 2.753681 1.482891 6.382374 5.021718 7.597366 3.872793 8.942322 2.467558 0.000000 3.696030 1.477503 5.366321 4.471540 6.841271 2.945577 7.896236 2.541814 2.528511 0.000000 7.781565 8.960871 3.966521 5.159350 2.583004 6.494186 1.545931 7.717912 10.179829 9.329444 0.000000 3.390746 2.525148 7.089085 5.739089 8.262095 4.654951 9.610721 3.304381 1.546908 3.393789 10.817668 0.000000 4.561023 2.533808 5.877518 5.116699 7.327370 3.710006 8.291739 3.468741 3.330025 1.549721 9.726845 4.525902 0.000000 9.210902 10.222600 5.159530 6.501931 3.961551 7.722858 2.576751 9.043556 11.507068 10.445190 1.544191 12.152785 10.777343 0.000000 4.518926 3.885964 8.519929 7.106871 9.623915 6.104938 11.022251 4.666429 2.557850 4.713953 12.172517 1.543366 5.614934 13.549899 0.000000 6.001912 3.891632 6.704389 6.215484 8.200507 4.799309 8.960272 4.831653 4.662321 2.563572 10.454780 5.648400 1.543524 11.348588 6.695637 0.000000 4.768691 5.229727 1.111024 2.184053 2.178376 2.790593 2.814517 4.222279 6.593837 5.367313 4.252992 7.125298 6.046533 5.279988 8.614931 6.717744 0.000000 4.830468 5.196562 1.110955 2.184634 2.178643 2.801392 2.802183 4.236476 6.572658 5.284168 4.249366 7.454486 5.517108 5.266903 8.886226 6.214246 1.777285 0.000000 2.778999 4.066532 2.186415 1.106675 2.820626 2.173554 4.258713 2.785189 5.094919 4.843865 5.291938 5.991344 5.256830 6.691632 7.234095 6.472560 3.102304 2.543272 0.000000 2.671117 4.119070 2.188226 1.105752 2.812831 2.171550 4.262571 2.771656 5.129861 4.947788 5.286662 5.587167 5.819377 6.695949 6.906397 6.968952 2.553545 3.103622 1.763446 0.000000 5.225351 6.532559 2.179655 2.796756 1.110084 4.236502 2.180282 5.251895 7.648908 7.097900 2.815290 8.440538 7.436250 4.251213 9.719095 8.409725 3.094180 2.539337 2.585265 3.117571 0.000000 5.185948 6.569052 2.179170 2.808069 1.109921 4.236706 2.180729 5.252853 7.679987 7.165179 2.809355 8.165228 7.840345 4.251858 9.487225 8.787890 2.527680 3.093937 3.151092 2.589599 1.775065 0.000000 3.224819 2.745181 2.795666 2.183058 4.243278 1.108818 5.266278 2.182836 4.166175 2.769559 6.679581 5.180342 3.089785 7.803224 6.594601 4.068497 3.112302 2.574792 2.539628 3.091422 4.443122 4.777855 0.000000 3.134038 2.834119 2.789645 2.176978 4.228733 1.110673 5.260258 2.172347 4.218630 2.962757 6.665340 4.713671 3.988216 7.797266 6.239879 4.835117 2.555605 3.127006 3.089562 2.529229 4.765238 4.415778 1.773720 0.000000 7.040490 7.731970 2.816334 4.250357 2.181059 5.268941 1.110454 6.665834 9.075263 7.841409 2.179501 9.880810 8.039785 2.799267 11.303808 8.601870 3.148851 2.578041 4.446091 4.795541 2.533674 3.096715 5.152833 5.450780 0.000000 7.009225 7.757138 2.810173 4.254528 2.181561 5.263104 1.110544 6.662188 9.096839 7.894532 2.179489 9.642098 8.407053 2.805386 11.101227 8.962428 2.584676 3.118405 4.796106 4.468755 3.096848 2.540609 5.437013 5.140268 1.776295 0.000000 2.391722 2.104395 6.415703 4.953963 7.477412 4.073209 8.900720 2.568678 1.104208 3.377343 10.032992 2.174542 3.962560 11.424449 2.805368 5.415359 6.784502 6.641269 4.814369 5.012969 7.386692 7.531064 4.412286 4.636311 9.058549 9.173497 0.000000 3.751050 2.111220 7.114074 5.833089 8.392340 4.582314 9.681892 3.323198 1.107639 2.595638 10.965970 2.190641 2.986747 12.250257 2.786789 4.186952 7.333212 7.161780 5.858054 6.073966 8.414941 8.572530 4.642976 4.924529 9.713159 9.844720 1.793559 0.000000 3.943711 2.123459 4.706052 4.053253 6.229181 2.531768 7.161065 2.692997 3.415500 1.103922 8.637649 4.077984 2.182061 9.675544 5.516695 2.801784 4.542910 4.627429 4.629356 4.561105 6.626315 6.570095 2.354058 2.232174 7.113039 7.051743 4.210659 3.656079 0.000000 4.370282 2.104533 6.317989 5.417299 7.796377 3.894208 8.839478 3.342234 2.626180 1.108541 10.279790 3.093197 2.180865 11.381503 4.293831 2.772748 6.205296 6.295241 5.848922 5.767076 8.110004 8.045732 3.834842 3.722464 8.824756 8.757568 3.667994 2.500069 1.771654 0.000000 7.739243 9.089345 4.251375 5.278654 2.812002 6.671647 2.178244 7.796300 10.241164 9.566511 1.109176 10.742610 10.116619 2.182263 12.064275 10.917909 4.436657 4.781396 5.477612 5.171370 3.142728 2.581843 7.029306 6.781566 3.093283 2.530606 10.074052 11.103839 8.882478 10.466581 0.000000 7.759651 9.062316 4.251566 5.269042 2.805763 6.671325 2.178203 7.793093 10.215532 9.518840 1.109266 10.950530 9.810466 2.181997 12.243504 10.622355 4.784827 4.446044 5.166665 5.448640 2.581407 3.122747 6.808285 7.015792 2.535667 3.093309 9.962158 10.981477 8.928133 10.518978 1.774346 0.000000 4.079592 2.756932 7.257467 6.050476 8.529822 4.819069 9.779736 3.702472 2.184987 3.160287 11.062064 1.108803 4.412950 12.321249 2.185699 5.287111 7.141340 7.587326 6.460307 5.944427 8.828082 8.459288 5.285369 4.647950 10.026585 9.697555 3.090920 2.558161 3.730065 2.561450 11.005158 11.290169 0.000000 2.904046 2.764093 6.618331 5.248039 7.674909 4.376323 9.052841 3.072078 2.163422 3.841298 10.182925 1.105399 5.113057 11.547109 2.185760 6.298394 6.632917 7.131769 5.554257 4.907948 7.886094 7.453698 5.107021 4.398599 9.432242 9.070067 2.481641 3.087547 4.307107 3.725008 10.016183 10.337893 1.782002 0.000000 4.365596 2.795014 5.191168 4.518392 6.575970 3.294151 7.512391 3.311016 3.779605 2.179569 8.913791 5.112256 1.107329 9.956383 6.251167 2.187456 5.508462 4.715511 4.529615 5.356531 6.594100 7.185207 2.463549 3.789544 7.190413 7.728724 4.171270 3.620639 2.524208 3.091835 9.370730 8.929025 5.153123 5.542965 0.000000 4.718902 2.754168 6.675051 5.753087 8.060444 4.411714 9.116523 3.829415 3.049690 2.180284 10.499953 4.344057 1.107409 11.612650 5.177678 2.185284 6.937835 6.351038 5.742502 6.392645 8.062714 8.538026 3.890556 4.814075 8.879488 9.306262 3.577872 2.412005 3.091519 2.542328 10.869566 10.502707 4.371189 5.079587 1.773587 0.000000 9.472199 10.322416 5.317208 6.715403 4.281417 7.841762 2.842885 9.210363 11.644832 10.442271 2.197902 12.401692 10.622682 1.106545 13.812823 11.107365 5.504828 5.190004 6.842390 7.078172 4.468348 4.813416 7.764796 7.965476 2.611967 3.168872 11.579541 12.309849 9.679855 11.408994 3.108309 2.547914 12.554162 11.879856 9.752751 11.464024 0.000000 9.983373 11.138019 6.099955 7.356525 4.781825 8.654137 3.540532 9.913996 12.377612 11.435238 2.205126 13.006340 11.775742 1.105718 14.368190 12.394696 6.267927 6.259132 7.472192 7.471757 4.941522 4.939621 8.776375 8.765866 3.816758 3.821401 12.234424 13.149139 10.693733 12.378457 2.531113 2.530544 13.221495 12.358093 10.937581 12.579158 1.787480 0.000000 9.456399 10.347381 5.318064 6.724008 4.286439 7.843094 2.843770 9.214148 11.668542 10.487104 2.198281 12.218373 10.908918 1.106615 13.654248 11.393181 5.204086 5.482822 7.082591 6.866621 4.817436 4.480081 7.961585 7.759691 3.160114 2.619463 11.677613 12.420912 9.638563 11.361476 2.548485 3.108433 12.297895 11.600219 10.162300 11.804235 1.785813 1.787418 0.000000 4.366245 4.205288 8.609183 7.122371 9.596132 6.292043 11.055684 4.775686 2.813865 5.252967 12.118371 2.196162 6.037660 13.548544 1.106047 7.261529 8.826416 8.998151 7.100094 6.885871 9.578960 9.435324 6.805784 6.587737 11.355390 11.231831 2.609279 3.129924 6.083157 5.024127 11.992233 12.099890 3.109724 2.545018 6.528252 5.520482 13.825035 14.314297 13.731351 0.000000 5.228852 4.205123 9.116603 7.739538 10.299988 6.613838 11.665666 5.209594 2.833820 4.780800 12.873503 2.203126 5.458724 14.221641 1.106980 6.404568 9.221776 9.369540 7.835582 7.666745 10.375209 10.256099 6.945799 6.763325 11.860460 11.751899 3.197595 2.608930 5.693447 4.236339 12.837758 12.930265 2.552879 3.113795 6.202678 4.876151 14.415717 15.073702 14.333347 1.787837 0.000000 5.221892 4.713508 9.129582 7.746631 10.200473 6.788447 11.585263 5.413201 3.523155 5.481533 12.710114 2.198708 6.513914 14.081691 1.104866 7.504874 9.131705 9.580231 7.963467 7.427465 10.366048 9.968867 7.370819 6.793060 11.940453 11.593518 3.810080 3.810527 6.174168 4.953962 12.524071 12.838317 2.534827 2.535085 7.190474 6.153165 14.408151 14.885677 14.128106 1.785230 1.786453 0.000000 6.204829 4.221504 6.229437 5.967538 7.738189 4.603013 8.355303 4.959353 5.234004 2.827058 9.878846 6.120072 2.200884 10.676367 7.315342 1.106521 6.118326 5.702708 6.359055 6.747509 8.057029 8.353358 3.840506 4.469214 7.975019 8.263732 6.009852 4.944616 2.613454 3.123966 10.363037 10.133626 5.677834 6.633362 2.558671 3.112347 10.422183 11.746940 10.647822 7.917880 7.138014 8.056436 0.000000 6.462143 4.198496 7.522156 6.958364 9.044265 5.468343 9.834685 5.325128 4.733019 2.835122 11.342095 5.496279 2.200857 12.247851 6.420226 1.106495 7.445038 7.125347 7.279149 7.605637 9.305770 9.553034 4.888913 5.378430 9.537277 9.768973 5.611691 4.137296 3.178254 2.589140 11.747653 11.553903 4.983126 6.255270 3.113667 2.549110 12.050373 13.300829 12.238505 7.106440 6.016438 7.145489 1.786531 0.000000 6.720076 4.720865 7.284334 6.860248 8.724815 5.543681 9.423828 5.603084 5.404828 3.527824 10.890735 6.514854 2.198405 11.735272 7.457914 1.104577 7.395674 6.665932 6.990202 7.698572 8.841220 9.402380 4.687430 5.705920 8.955698 9.500813 6.039907 4.820670 3.812632 3.794463 11.437583 10.987883 6.236817 7.204823 2.530187 2.534450 11.401356 12.772120 11.839112 7.947735 7.081517 8.325845 1.785259 1.785387 0.000000 C14H29NO 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 0 198.15589999999992 AuxInfo=1/0/N:14,15,16,11,12,13,7,5,3,4,6,9,10,8,2,1/E:(2,3)(5,6)(12,13)/CRV:14.3,16.1/rA:45O1NCCCCCC3CCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s1s2s6;s2;s2;s7;s9;s10;s11;s12;s13;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8198257 0.1380739 0.1213252 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= 11935 NPrTT= 58393 LenC2= 9787 LenP2D= 30193. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 1.79D-03 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 205 205 205 205 206 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -679.456841392248 -679.452304042663 0.004537349585 -679.756586226155 -0.304282183493 -679.420583784031 0.336002442124 -679.905345354273 -0.484761570242 -679.944686499346 -0.039341145073 -679.946921656967 -0.002235157621 -679.947073382947 -0.000151725980 -679.947083040084 -0.000009657137 -679.947507682370 -0.000424642286 -679.947507840249 -0.000000157879 -679.947507829234 0.000000011015 -679.947507932244 -0.000000103009 -679.947507948813 -0.000000016569 -679.947507949040 -0.000000000227 -679.947507949066 -0.000000000027 -679.947507949059 0.000000000008 -679.947507949 17 6.762151932120e+02 -3.767270218743e+03 1.317267625909e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=290340076. IVT= 164200 IEndB= 164200 NGot= 939524096 MDV= 654435641 LenX= 654435641 LenY= 654387676 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= 23871 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= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 939523424 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=290188926. 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 9.86D-15 1.00D-09 XBig12= 1.61D+02 4.94D+00. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 9.86D-15 1.00D-09 XBig12= 4.30D+01 1.69D+00. 135 vectors produced by pass 2 Test12= 9.86D-15 1.00D-09 XBig12= 6.89D-02 1.66D-02. 134 vectors produced by pass 3 Test12= 9.86D-15 1.00D-09 XBig12= 1.76D-05 2.84D-04. 45 vectors produced by pass 4 Test12= 9.86D-15 1.00D-09 XBig12= 5.55D-10 2.12D-06. 3 vectors produced by pass 5 Test12= 9.86D-15 1.00D-09 XBig12= 2.87D-14 2.46D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 587 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 164.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 203.621 0.856 162.073 1.374 4.572 128.810 258.668 15.474 268.135 4.991 16.493 224.373 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2680.800S Thu Jan 4 18:13:31 2018 -18.71448 -14.02008 -9.98304 -9.93695 -9.92122 -9.90370 -9.89931 -9.89401 -9.88933 -9.88309 -9.88278 -9.88176 -9.88077 -9.88018 -9.88015 -9.87545 -0.92864 -0.84272 -0.72476 -0.71742 -0.70463 -0.69431 -0.66277 -0.63015 -0.62298 -0.59581 -0.55124 -0.54540 -0.52949 -0.50816 -0.50598 -0.47630 -0.44294 -0.43305 -0.42318 -0.40714 -0.40248 -0.39769 -0.39031 -0.37209 -0.37073 -0.36656 -0.36029 -0.34727 -0.34280 -0.33721 -0.33218 -0.32770 -0.32074 -0.31763 -0.31271 -0.30545 -0.30243 -0.29818 -0.29398 -0.28683 -0.28514 -0.27917 -0.27322 -0.27124 -0.26686 -0.25952 -0.19235 -0.18556 -0.00926 0.06964 0.07731 0.08465 0.08933 0.09394 0.09608 0.09736 0.10437 0.11115 0.11942 0.12776 0.13064 0.13808 0.14157 0.14614 0.14725 0.15808 0.15865 0.16321 0.16615 0.17277 0.17500 0.17729 0.17946 0.18228 0.18405 0.18694 0.18949 0.19198 0.19753 0.20005 0.20104 0.20450 0.21347 0.21966 0.22538 0.23092 0.23373 0.23827 0.24781 0.24937 0.25756 0.26282 0.27039 0.27238 0.27492 0.27547 0.28340 0.28815 0.29906 0.30423 0.31156 0.31235 0.31542 0.32101 0.33000 0.33982 0.34050 0.34531 0.35300 0.36051 0.36675 0.38253 0.39460 0.39914 0.40395 0.40960 0.42490 0.43642 0.44360 0.45259 0.45836 0.47138 0.47501 0.48782 0.49813 0.51513 0.52487 0.52995 0.53446 0.54873 0.56582 0.57897 0.59878 0.62609 0.67732 0.73233 0.74626 0.75414 0.82486 0.83356 0.84827 0.86180 0.86986 0.88342 0.91077 0.92035 0.93452 0.95575 0.96146 0.96527 0.97331 0.98118 0.99145 0.99893 1.01111 1.01778 1.03853 1.05416 1.06005 1.07003 1.07127 1.08198 1.08754 1.09217 1.10634 1.11259 1.12968 1.13986 1.14749 1.16116 1.16690 1.17513 1.18893 1.19626 1.20913 1.22723 1.23384 1.25023 1.27569 1.32810 1.35987 1.42697 1.49581 1.50727 1.57088 1.72045 22.44053 22.49663 22.51972 22.52557 22.57770 22.59591 22.61566 22.61729 22.64657 22.65365 22.66994 22.67747 22.69685 22.70042 31.53458 41.58286 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 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 H H H H H H -0.286703 -0.134475 -0.366599 -0.385410 -0.372570 -0.533017 -0.351823 0.218075 -0.349521 -0.367840 -0.356864 -0.351190 -0.347559 -0.696953 -0.684139 -0.675901 0.183261 0.183334 0.213367 0.223523 0.191685 0.192448 0.224205 0.224719 0.185470 0.185938 0.249363 0.190947 0.226330 0.211061 0.195912 0.195404 0.187486 0.241067 0.209762 0.205011 0.208979 0.215287 0.209145 0.219538 0.203073 0.220232 0.210841 0.210190 0.224910 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 O N C C C C C C C C C C C C C C -0.286703 -0.134475 -0.000004 0.051480 0.011562 -0.084093 0.019585 0.218075 0.090789 0.069551 0.034452 0.077362 0.067215 -0.063541 -0.041295 -0.029959 0.00000 5.63911550e-01 1.38895125e+00 5.22586000e-01 2.03620682e+02 8.55592139e-01 1.62072964e+02 1.37411376e+00 4.57159654e+00 1.28809643e+02 -2.3215 -0.0008 0.0005 0.0012 7.4644 10.4935 23.5035 28.3208 33.2148 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.0788 28.2745 33.1605 42.9716 56.6975 68.4698 83.6557 87.6309 90.0061 94.6679 113.1227 138.7213 143.1172 151.4773 184.0431 213.3331 226.3018 234.4725 246.3411 253.1012 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