Gaussian 09 GINC-KIMIK2019 CBGUSER 000208308 EM64L-G09RevD.01 10-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 220.1366999999999 0 1 AuxInfo=1/0/N:13,16,17,11,10,14,15,9,6,5,7,12,8,1,2,3,4/E:(2,3)(6,7)(14,15)(16,17)/rA:39OOOOCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s1s2s5s6;s6s7;s5;s6s10;s3s4s7;s9;s3;s4s14;s1;s2;s5;s6;s7;s9;s10;s10;s11;s11;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19368.inp" -scrdir="/scratch/" chk=000208308.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 000208308 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 2 2 3 3 4 4 5 5 5 5 6 6 6 6 7 7 7 9 9 10 10 10 11 11 12 13 13 13 14 14 14 15 15 16 16 16 17 17 17 8 16 8 17 12 14 12 15 7 8 10 18 8 9 11 19 9 12 20 13 21 11 22 23 24 25 26 27 28 29 15 30 31 32 33 34 35 36 37 38 39 1.4217 1.4438 1.4218 1.4443 1.4423 1.448 1.4399 1.4476 1.5559 1.5663 1.5519 1.095 1.5638 1.5624 1.5515 1.0932 1.5711 1.5288 1.1141 1.5229 1.1131 1.5559 1.1034 1.0991 1.0989 1.1016 1.107 1.1015 1.0954 1.0948 1.5367 1.102 1.101 1.1014 1.1017 1.0933 1.0951 1.0951 1.0933 1.0955 1.0947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 12 12 7 7 7 8 8 10 8 8 8 9 9 11 5 5 5 9 9 12 1 1 1 2 2 5 6 6 6 7 7 13 5 5 5 11 11 22 6 6 6 10 10 24 3 3 3 4 4 7 9 9 9 27 27 28 3 3 3 15 15 30 4 4 4 14 14 32 1 1 1 34 34 35 2 2 2 37 37 38 1 2 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 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 17 17 17 17 17 17 16 17 14 15 8 10 18 10 18 18 9 11 19 11 19 19 9 12 20 12 20 20 2 5 6 5 6 6 7 13 21 13 21 21 11 22 23 22 23 23 10 24 25 24 25 25 4 7 26 7 26 26 27 28 29 28 29 29 15 30 31 30 31 31 14 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 115.3108 115.2008 109.0426 108.8593 99.575 110.4512 114.1859 100.0534 116.7491 114.1376 101.9271 100.0975 116.0893 107.5237 114.3046 115.1681 103.9439 112.9564 108.6606 112.6689 109.6535 108.8097 107.9223 108.239 118.0921 118.2652 109.4316 94.9763 103.1884 112.3007 110.0634 112.3759 109.9177 108.8913 104.2147 110.0787 112.3603 110.8801 112.2796 107.0781 103.8038 111.9766 110.9772 112.1842 110.9118 107.0609 105.3218 110.4603 106.7537 111.3479 106.5037 115.8133 111.1128 111.1173 111.4689 108.0522 107.3125 107.5962 105.2021 104.6511 107.3788 114.3609 113.846 110.574 104.9874 107.6205 104.5032 113.7317 114.5071 110.653 109.3206 110.4975 102.8994 111.268 111.1934 111.3503 109.3024 110.4894 102.9562 111.1478 111.3388 111.3089 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 16 8 8 8 17 17 17 8 8 8 14 14 14 12 12 12 15 15 15 12 12 12 8 8 8 10 10 10 18 18 18 7 7 7 10 10 10 18 18 18 7 7 7 8 8 8 18 18 18 9 9 9 11 11 11 19 19 19 8 8 8 11 11 11 19 19 19 8 8 8 9 9 9 19 19 19 5 5 5 12 12 12 20 20 20 5 5 5 9 9 9 20 20 20 6 6 6 7 7 7 21 21 21 5 5 5 22 22 22 23 23 23 3 3 3 30 30 30 31 31 31 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 8 8 8 16 16 16 8 8 8 17 17 17 12 12 12 14 14 14 12 12 12 15 15 15 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 8 8 8 8 8 8 8 8 8 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 13 13 13 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 2 5 6 34 35 36 1 5 6 37 38 39 4 7 26 15 30 31 3 7 26 14 32 33 9 12 20 9 12 20 9 12 20 1 2 6 1 2 6 1 2 6 11 22 23 11 22 23 11 22 23 1 2 5 1 2 5 1 2 5 7 13 21 7 13 21 7 13 21 10 24 25 10 24 25 10 24 25 6 13 21 6 13 21 6 13 21 3 4 26 3 4 26 3 4 26 27 28 29 27 28 29 27 28 29 6 24 25 6 24 25 6 24 25 4 32 33 4 32 33 4 32 33 61.974 -168.9307 -62.7047 74.9739 -47.8069 -166.7771 59.5965 -63.5899 -170.6941 75.1757 -47.4368 -166.3864 24.3913 -95.9454 137.3509 -13.5482 -134.4018 108.0545 -25.9954 93.7551 -139.1305 17.4723 -104.0053 138.3227 -39.5465 -161.9876 77.1729 65.0403 -57.4007 -178.2402 -164.7251 72.8339 -48.0057 178.8694 -58.1027 57.109 65.9287 -171.0434 -55.8317 -57.7429 65.285 -179.5034 -69.52 171.5295 52.2899 34.7452 -84.2053 156.5551 160.2199 41.2693 -77.9703 -167.8709 68.1982 -54.1303 -57.3713 178.6978 56.3692 67.2516 -56.6793 -179.0079 30.5329 -90.7131 147.7967 -74.2175 164.5366 43.0464 156.5891 35.3431 -86.1471 -35.8839 -157.1109 83.3144 70.1594 -51.0677 -170.6423 -161.1394 77.6336 -41.941 5.6359 126.8309 -111.7306 128.2665 -110.5385 10.9 -110.3878 10.8072 132.2457 -73.153 170.191 48.3295 169.4261 52.7701 -69.0914 47.6016 -69.0543 169.0842 54.6926 175.0387 -64.9531 -61.126 59.2201 179.2282 176.8508 -62.8031 57.2051 0.6471 121.7349 -118.5959 119.0505 -119.8617 -0.1926 -121.216 -0.1283 119.5409 -2.3457 115.0422 -116.36 111.9071 -130.7051 -2.1073 -119.6372 -2.2493 126.3485 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 234 234 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 39 39 39 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= 10731 NPrTT= 53724 LenC2= 10076 LenP2D= 33309. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 9.44D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 234 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00346 0.00394 0.00452 0.00509 0.00773 0.00839 0.01096 0.01129 0.01423 0.01498 0.02090 0.02426 0.02819 0.02976 0.03151 0.03805 0.04036 0.04168 0.04268 0.04351 0.04373 0.04666 0.04932 0.05012 0.05147 0.05373 0.05505 0.05534 0.05646 0.05724 0.05837 0.05928 0.06283 0.06667 0.06756 0.06896 0.07518 0.07604 0.08769 0.08888 0.09135 0.09361 0.09619 0.10011 0.10037 0.10307 0.10566 0.10571 0.10925 0.11094 0.11110 0.11174 0.11749 0.12106 0.13962 0.15672 0.15934 0.15999 0.16000 0.16000 0.16004 0.16017 0.16029 0.16390 0.16517 0.17239 0.19643 0.21737 0.22015 0.22525 0.23695 0.24220 0.24997 0.25251 0.25638 0.27065 0.27382 0.28150 0.28826 0.29548 0.30288 0.32208 0.32225 0.33027 0.33341 0.33437 0.33459 0.33487 0.33508 0.33584 0.33679 0.33708 0.33822 0.33947 0.34155 0.34203 0.34231 0.34240 0.34260 0.34277 0.34314 0.34438 0.34452 0.35269 0.35740 0.37097 0.38353 0.39025 0.40183 0.41996 0.42549 RFO step: Lambda=-3.45043598D-07. 1 2 3 0.00178940 0.00000231 0.00000000 0.00000301 0.00000221 0.00000221 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 2.75564 2.77935 2.75583 2.78232 2.78576 2.80138 2.78298 2.79729 2.94878 2.94828 2.94647 2.07889 2.94953 2.96406 2.93909 2.08142 2.98812 2.89595 2.09499 2.91003 2.09640 2.98252 2.08173 2.08467 2.08721 2.08605 2.08276 2.08534 2.08933 2.09114 2.95197 2.08270 2.09180 2.09241 2.08130 2.09416 2.09001 2.08114 2.09516 2.08870 2.08100 1.98661 1.98429 1.85628 1.84584 1.73942 1.93990 1.99192 1.75484 2.02478 1.98598 1.79510 1.74709 2.02163 1.88152 1.98042 2.01166 1.80454 2.00591 1.88814 1.98895 1.89111 1.88037 1.91880 1.90089 2.02765 2.03123 1.92170 1.65535 1.79267 2.01134 1.88720 1.97865 1.90437 1.88536 1.80971 1.91375 1.95947 1.93063 1.97175 1.87847 1.79776 1.93972 1.94739 1.96920 1.92681 1.88346 1.83183 1.95661 1.86980 1.95953 1.85629 1.98002 1.92698 1.92009 1.93909 1.90563 1.88961 1.88141 1.83762 1.86205 1.92571 1.97729 1.94698 1.91092 1.83184 1.92881 1.86060 1.94735 1.97912 1.91261 1.93988 1.93658 1.84525 1.90831 1.90955 1.92349 1.94166 1.93434 1.84457 1.90539 1.91178 1.92555 1.11766 -2.92096 -1.07896 1.24915 -0.87832 -2.96364 1.07259 -1.09841 -2.95503 1.23668 -0.88673 -2.97290 0.58107 -1.55061 2.54966 -0.30909 -2.41491 1.79395 -0.62756 1.50221 -2.60570 0.42425 -1.67746 2.52853 -0.72687 -2.90538 1.27614 1.11203 -1.06649 3.11503 -2.89652 1.20815 -0.89352 3.09954 -1.00350 1.00860 1.11292 -2.99012 -0.97802 -1.03708 1.14306 -3.12803 -1.24219 2.97887 0.89173 0.58649 -1.47563 2.72041 2.76325 0.70113 -1.38601 -2.91627 1.17177 -0.92945 -0.97808 3.10996 1.00874 1.19655 -0.99861 -3.09982 0.49416 -1.66606 2.50616 -1.34194 2.78102 0.67006 2.69142 0.53120 -1.57976 -0.65739 -2.77055 1.40951 1.21235 -0.90082 -3.00394 -2.83887 1.33115 -0.77197 0.14269 2.32448 -1.85686 2.33216 -1.76924 0.33260 -1.85818 0.32361 2.42544 -1.06483 -3.12194 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0.00086 0.00052 0.00039 0.00069 0.00029 0.00016 0.00046 -0.00004 -0.00007 0.00008 -0.00030 -0.00034 -0.00018 -0.00012 -0.00015 0.00000 -0.00064 -0.00065 -0.00066 -0.00084 -0.00085 -0.00085 -0.00048 -0.00049 -0.00049 0.00043 0.00039 0.00061 0.00055 0.00051 0.00074 0.00017 0.00013 0.00035 0.00092 0.00070 0.00078 0.00098 0.00077 0.00085 0.00085 0.00063 0.00071 -0.00100 -0.00078 -0.00067 -0.00090 -0.00068 -0.00057 -0.00098 -0.00076 -0.00065 -0.00025 -0.00017 -0.00041 -0.00010 -0.00002 -0.00026 -0.00016 -0.00007 -0.00031 -0.00054 -0.00044 -0.00059 -0.00058 -0.00048 -0.00063 -0.00068 -0.00058 -0.00073 -0.00159 -0.00173 -0.00158 -0.00166 -0.00180 -0.00165 -0.00129 -0.00143 -0.00128 2.75511 2.77929 2.75562 2.78214 2.78526 2.80161 2.78304 2.79737 2.94879 2.94826 2.94666 2.07893 2.94993 2.96395 2.93900 2.08142 2.98812 2.89597 2.09499 2.90991 2.09632 2.98220 2.08176 2.08469 2.08726 2.08611 2.08285 2.08536 2.08938 2.09120 2.95177 2.08271 2.09175 2.09246 2.08129 2.09416 2.09005 2.08113 2.09517 2.08876 2.08100 1.98681 1.98440 1.85648 1.84548 1.73916 1.94037 1.99190 1.75479 2.02462 1.98597 1.79523 1.74733 2.02172 1.88117 1.98037 2.01164 1.80452 2.00611 1.88811 1.98867 1.89138 1.88026 1.91860 1.90099 2.02802 2.03118 1.92170 1.65515 1.79258 2.01115 1.88737 1.97880 1.90433 1.88536 1.80980 1.91362 1.95951 1.93076 1.97183 1.87828 1.79775 1.93980 1.94738 1.96920 1.92698 1.88325 1.83189 1.95661 1.87008 1.95910 1.85648 1.97997 1.92712 1.92019 1.93906 1.90558 1.88967 1.88118 1.83746 1.86200 1.92552 1.97748 1.94704 1.91106 1.83188 1.92871 1.86051 1.94725 1.97925 1.91271 1.93989 1.93652 1.84527 1.90822 1.90964 1.92352 1.94179 1.93443 1.84459 1.90509 1.91183 1.92555 1.11666 -2.92209 -1.08009 1.24735 -0.87997 -2.96532 1.07205 -1.09887 -2.95522 1.23306 -0.89013 -2.97637 0.58072 -1.55046 2.54966 -0.30790 -2.41382 1.79501 -0.62816 1.50141 -2.60670 0.42554 -1.67604 2.52995 -0.72782 -2.90608 1.27547 1.11104 -1.06722 3.11432 -2.89710 1.20783 -0.89381 3.10029 -1.00298 1.00899 1.11325 -2.99002 -0.97805 -1.03662 1.14329 -3.12792 -1.24150 2.97942 0.89258 0.58702 -1.47524 2.72110 2.76355 0.70129 -1.38555 -2.91631 1.17169 -0.92937 -0.97838 3.10962 1.00856 1.19643 -0.99876 -3.09982 0.49351 -1.66671 2.50551 -1.34278 2.78017 0.66921 2.69094 0.53071 -1.58026 -0.65696 -2.77016 1.41013 1.21290 -0.90030 -3.00320 -2.83870 1.33128 -0.77161 0.14361 2.32519 -1.85608 2.33314 -1.76847 0.33345 -1.85734 0.32424 2.42616 -1.06583 -3.12272 1.05533 3.13908 1.08219 -1.02295 1.04012 -1.01677 -3.12191 0.97921 3.08373 -1.11770 -1.07929 1.02523 3.10698 3.09126 -1.08740 0.99435 0.04286 2.13592 -2.03843 2.09321 -2.09692 0.01191 -2.08302 0.01003 2.11887 -0.07221 2.01704 -2.09620 1.95608 -2.23785 -0.06791 -2.16090 -0.07164 2.09830 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000113 0.000022 0.009640 0.001789 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.790768e-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 1 1 2 2 3 3 4 4 5 5 5 5 6 6 6 6 7 7 7 9 9 10 10 10 11 11 12 13 13 13 14 14 14 15 15 16 16 16 17 17 17 8 16 8 17 12 14 12 15 7 8 10 18 8 9 11 19 9 12 20 13 21 11 22 23 24 25 26 27 28 29 15 30 31 32 33 34 35 36 37 38 39 1.4582 1.4708 1.4583 1.4723 1.4742 1.4824 1.4727 1.4803 1.5604 1.5602 1.5592 1.1001 1.5608 1.5685 1.5553 1.1014 1.5812 1.5325 1.1086 1.5399 1.1094 1.5783 1.1016 1.1032 1.1045 1.1039 1.1021 1.1035 1.1056 1.1066 1.5621 1.1021 1.1069 1.1073 1.1014 1.1082 1.106 1.1013 1.1087 1.1053 1.1012 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 8 8 12 12 7 7 7 8 8 10 8 8 8 9 9 11 5 5 5 9 9 12 1 1 1 2 2 5 6 6 6 7 7 13 5 5 5 11 11 22 6 6 6 10 10 24 3 3 3 4 4 7 9 9 9 27 27 28 3 3 3 15 15 30 4 4 4 14 14 32 1 1 1 34 34 35 2 2 2 37 37 38 1 2 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 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 17 17 17 17 17 17 16 17 14 15 8 10 18 10 18 18 9 11 19 11 19 19 9 12 20 12 20 20 2 5 6 5 6 6 7 13 21 13 21 21 11 22 23 22 23 23 10 24 25 24 25 25 4 7 26 7 26 26 27 28 29 28 29 29 15 30 31 30 31 31 14 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 113.8243 113.6912 106.3567 105.759 99.6613 111.1481 114.1285 100.5449 116.0113 113.788 102.8519 100.101 115.8311 107.8031 113.4699 115.2598 103.3928 114.93 108.1826 113.9587 108.3524 107.7375 109.9392 108.9129 116.1755 116.381 110.1052 94.8447 102.7125 115.2414 108.1284 113.3682 109.1121 108.0231 103.6888 109.6497 112.2696 110.6172 112.973 107.6283 103.0038 111.1378 111.5774 112.8268 110.3981 107.9143 104.9559 112.1055 107.1318 112.273 106.3577 113.4466 110.408 110.0129 111.1019 109.1848 108.2665 107.7968 105.2878 106.6877 110.3348 113.2905 111.5538 109.4878 104.9567 110.5125 106.6043 111.5749 113.3953 109.5845 111.1468 110.9581 105.725 109.3383 109.4094 110.2076 111.2488 110.8293 105.6859 109.1706 109.537 110.3259 -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 = -0.0001|-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 = -0.0001|-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 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 16 16 16 8 8 8 17 17 17 8 8 8 14 14 14 12 12 12 15 15 15 12 12 12 8 8 8 10 10 10 18 18 18 7 7 7 10 10 10 18 18 18 7 7 7 8 8 8 18 18 18 9 9 9 11 11 11 19 19 19 8 8 8 11 11 11 19 19 19 8 8 8 9 9 9 19 19 19 5 5 5 12 12 12 20 20 20 5 5 5 9 9 9 20 20 20 6 6 6 7 7 7 21 21 21 5 5 5 22 22 22 23 23 23 3 3 3 30 30 30 31 31 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 8 8 8 16 16 16 8 8 8 17 17 17 12 12 12 14 14 14 12 12 12 15 15 15 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 8 8 8 8 8 8 8 8 8 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 13 13 13 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 2 5 6 34 35 36 1 5 6 37 38 39 4 7 26 15 30 31 3 7 26 14 32 33 9 12 20 9 12 20 9 12 20 1 2 6 1 2 6 1 2 6 11 22 23 11 22 23 11 22 23 1 2 5 1 2 5 1 2 5 7 13 21 7 13 21 7 13 21 10 24 25 10 24 25 10 24 25 6 13 21 6 13 21 6 13 21 3 4 26 3 4 26 3 4 26 27 28 29 27 28 29 27 28 29 6 24 25 6 24 25 6 24 25 4 32 33 4 32 33 4 32 64.037 -167.3584 -61.8198 71.5711 -50.324 -169.8041 61.4548 -62.9344 -169.3109 70.8564 -50.8059 -170.3349 33.2931 -88.8431 146.0849 -17.7095 -138.3642 102.7856 -35.9567 86.0705 -149.2955 24.3076 -96.1116 144.8742 -41.6465 -166.4661 73.1172 63.7144 -61.1053 178.478 -165.9584 69.222 -51.1947 177.5908 -57.4964 57.7884 63.7657 -171.3215 -56.0367 -59.4206 65.4923 -179.2229 -71.1724 170.6767 51.0922 33.6037 -84.5473 155.8683 158.3227 40.1717 -79.4127 -167.0898 67.1372 -53.2535 -56.0397 178.1873 57.7966 68.557 -57.2159 -177.6066 28.313 -95.4583 143.5925 -76.8878 159.3409 38.3917 154.2068 30.4354 -90.5138 -37.6655 -158.741 80.7592 69.4624 -51.6131 -172.113 -162.6552 76.2693 -44.2306 8.1757 133.1831 -106.3904 133.6228 -101.3698 19.0566 -106.4661 18.5413 138.9677 -61.0104 -178.8741 60.5041 179.9078 62.0441 -58.5777 59.6508 -58.2128 -178.8346 56.1189 176.6941 -64.0165 -61.833 58.7422 178.0316 177.1253 -62.2995 56.9899 2.4865 122.4043 -116.7598 119.9651 -120.117 0.7188 -119.3096 0.6083 121.4441 -4.0461 115.667 -120.013 112.1705 -128.1164 -3.7965 -123.736 -4.023 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 220.1366999999999 AuxInfo=1/0/N:13,16,17,11,10,14,15,9,6,5,7,12,8,1,2,3,4/E:(2,3)(6,7)(14,15)(16,17)/rA:39OOOOCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s1s2s5s6;s6s7;s5;s6s10;s3s4s7;s9;s3;s4s14;s1;s2;s5;s6;s7;s9;s10;s10;s11;s11;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.299349 0.000000 5.516146 4.969320 0.000000 6.066423 5.137769 2.291487 0.000000 2.422467 2.565946 3.118445 3.835611 0.000000 2.561335 2.438534 4.784975 4.349208 2.307279 0.000000 3.670473 2.851943 2.441068 2.452182 1.555854 2.455466 0.000000 1.421706 1.421847 4.516274 4.779939 1.566275 1.563776 2.384240 0.000000 3.767310 2.860126 3.839298 2.935133 2.463112 1.562387 1.571055 2.428232 0.000000 2.771903 3.739894 3.779647 4.275722 1.551948 2.445444 2.552762 2.389649 2.949948 0.000000 2.848983 3.682000 4.821315 4.606740 2.452625 1.551541 3.000035 2.388188 2.511599 1.555932 0.000000 4.933259 4.373276 1.442258 1.439898 2.571638 3.646360 1.528793 3.784592 2.580071 3.024935 3.705680 0.000000 4.587843 2.965518 4.680249 3.488536 3.632102 2.562471 2.570844 3.232447 1.522947 4.404393 3.871926 3.588169 0.000000 6.545937 5.544571 1.448049 2.368044 4.226605 5.655386 3.213967 5.417304 4.457337 5.091560 5.962105 2.353670 4.879677 0.000000 6.842008 5.615763 2.371764 1.447634 4.587506 5.393232 3.198868 5.542640 3.948482 5.338779 5.834835 2.348728 4.128472 1.536689 0.000000 1.443753 2.829728 6.852389 7.144358 3.758169 3.107671 4.796973 2.420899 4.511280 3.971457 3.564779 6.147159 5.061431 7.806171 7.954732 0.000000 2.805482 1.444339 5.183028 5.844209 3.118899 3.771609 3.589901 2.420041 4.074948 4.475921 4.801555 4.980527 4.141282 5.661455 6.046433 3.417270 0.000000 2.764145 2.994450 3.007525 4.329276 1.095018 3.353621 2.239585 2.279509 3.455461 2.235506 3.432641 2.985524 4.474932 4.112395 4.822080 4.184078 3.024107 0.000000 2.991732 2.766510 5.814594 5.155688 3.349078 1.093190 3.427815 2.268048 2.245460 3.434025 2.246105 4.632965 2.719769 6.587358 6.185651 3.015239 4.181178 4.349140 0.000000 4.030032 2.647514 2.595933 2.778174 2.184324 3.134845 1.114145 2.738077 2.210644 3.510305 3.972984 2.162615 2.561179 2.940068 3.020498 5.095048 3.094697 2.505048 3.959928 0.000000 4.584515 3.956963 3.998667 2.638977 3.154666 2.207553 2.213303 3.358960 1.113106 3.192779 2.614602 2.575802 2.157799 4.626117 3.904699 5.310354 5.170961 4.157595 2.770915 3.012989 0.000000 2.637249 4.193435 4.504536 5.308018 2.191313 3.197068 3.508612 2.826330 3.968573 1.103410 2.205049 3.986229 5.364806 5.873095 6.298118 3.816239 4.722328 2.484613 4.060521 4.344932 4.268492 0.000000 3.860003 4.625024 3.345246 3.855739 2.216862 3.222106 2.768466 3.364737 3.310448 1.099124 2.219400 2.635599 4.813244 4.719712 4.972195 5.068138 5.322131 2.730291 4.223906 3.793663 3.250950 1.771416 0.000000 3.944982 4.551870 4.992104 4.399599 3.231212 2.211542 3.385340 3.362027 2.696395 2.218029 1.098884 3.736405 4.047807 6.084191 5.762013 4.580781 5.740084 4.225973 2.734802 4.436930 2.324083 2.954989 2.387563 0.000000 2.761252 4.117674 5.810763 5.707909 3.199069 2.201028 4.005653 2.826342 3.484329 2.204082 1.101589 4.772090 4.705937 6.997477 6.927539 3.158120 5.183893 4.048955 2.516931 4.908308 3.626562 2.342395 2.953390 1.769561 0.000000 5.080063 4.974377 2.055736 2.050466 2.828306 3.784049 2.244228 4.103794 2.984745 2.674743 3.389490 1.107012 4.241711 3.181454 3.184499 6.295213 5.669463 3.305672 4.780459 3.128347 2.685953 3.594420 1.946167 3.228911 4.407416 0.000000 4.243244 2.244511 4.985136 4.212049 3.639667 2.782371 2.839712 2.970341 2.177435 4.670454 4.259776 4.110293 1.101514 5.147189 4.627789 4.624129 3.299195 4.331562 2.866551 2.506791 3.086266 5.502373 5.247417 4.678411 4.976178 4.867041 0.000000 5.489593 3.760484 4.449998 2.992496 4.176145 3.518448 2.822051 4.086113 2.172883 5.016232 4.672724 3.475007 1.095428 4.348802 3.382102 6.079719 4.727176 4.903051 3.785367 2.616759 2.521683 6.033863 5.238698 4.723565 5.602806 4.256540 1.777955 0.000000 5.073606 3.615058 5.667043 4.249936 4.457910 2.865897 3.530926 3.844572 2.176776 5.000449 4.147767 4.468738 1.094778 5.879871 4.988587 5.290287 4.900859 5.385316 2.624778 3.644062 2.490297 5.937921 5.431925 4.185189 4.849114 4.973114 1.769065 1.767367 0.000000 7.437357 6.584750 2.029403 3.099504 5.084343 6.630266 4.204138 6.384808 5.460065 5.802614 6.782131 3.139706 5.945923 1.101997 2.229984 8.749733 6.626402 4.863704 7.593940 4.013622 5.521745 6.508766 5.284498 6.842248 7.803930 3.726251 6.246944 5.380022 6.920962 0.000000 6.393339 5.195577 2.064310 3.148605 4.265103 5.782968 3.368904 5.304985 4.676985 5.393700 6.282274 2.983571 4.907452 1.100977 2.222956 7.617618 5.079095 3.996549 6.674478 2.756601 5.078712 6.101473 5.219861 6.568254 7.269096 3.937315 4.939538 4.409804 5.964749 1.810878 0.000000 6.827995 5.278420 3.119266 2.067336 4.782872 5.333444 3.309153 5.467431 3.849187 5.724078 6.053042 2.949135 3.623318 2.221857 1.101354 7.818126 5.705345 5.066525 5.997672 2.855336 3.973379 6.703781 5.546678 6.056469 7.124507 3.915383 4.011725 2.731586 4.469094 3.044862 2.425359 0.000000 7.862756 6.683653 3.136031 2.026896 5.575079 6.287991 4.198552 6.565037 4.809511 6.168855 6.625863 3.155487 4.961371 2.231545 1.101738 8.971549 7.146954 5.822006 7.048837 4.110890 4.567966 7.135897 5.667935 6.408434 7.726319 3.759317 5.561504 4.127513 5.703384 2.448529 3.027109 1.811838 0.000000 2.079450 3.426621 7.166432 7.200730 4.092641 2.918834 5.019075 2.802252 4.452766 3.967410 3.184564 6.284024 5.071418 8.166737 8.164023 1.093270 4.299163 4.717488 2.603470 5.487307 5.076379 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2.458554 5.089082 4.106985 3.759270 2.858881 2.876029 3.143261 2.184999 4.768042 4.332612 4.070200 1.103516 5.122007 4.435497 4.813798 3.569240 4.474494 2.905598 2.510533 3.083112 5.625973 5.299619 4.696917 5.068426 4.749173 0.000000 5.640955 3.932427 4.555630 2.852530 4.235539 3.567685 2.846186 4.203072 2.181539 5.024695 4.685579 3.376422 1.105625 4.488332 3.377756 6.210440 4.946684 4.988037 3.829787 2.696964 2.507546 6.057742 5.189395 4.684254 5.636684 3.986032 1.800563 0.000000 5.221880 3.812715 5.781205 4.300819 4.526952 2.931325 3.570700 3.972754 2.196107 5.029090 4.162186 4.456591 1.106582 6.010066 5.068235 5.406952 5.144449 5.474981 2.684727 3.683864 2.489488 5.985487 5.410780 4.129521 4.891971 4.799693 1.791024 1.787405 0.000000 7.322968 6.362906 2.085798 3.134747 4.990879 6.654781 4.202471 6.268439 5.553785 5.819253 6.893978 3.201473 6.013544 1.102115 2.239710 8.649072 6.236380 4.667669 7.622263 3.979640 5.726182 6.455260 5.377659 7.078573 7.875980 3.878978 6.206711 5.468939 7.036527 0.000000 6.081764 4.850747 2.136202 3.204191 4.001088 5.667404 3.297458 5.025900 4.716441 5.208859 6.198883 2.989410 5.039130 1.106932 2.221709 7.329275 4.557647 3.607152 6.567819 2.705933 5.222152 5.819427 5.115176 6.610708 7.117190 3.975099 4.954989 4.673870 6.134908 1.803867 0.000000 6.577559 4.853321 3.154491 2.136787 4.554790 5.284130 3.170626 5.206657 3.909790 5.667117 6.114667 2.922694 3.633877 2.222219 1.107255 7.566114 5.115622 4.728777 5.955657 2.541720 4.277686 6.576017 5.578152 6.274966 7.146830 3.921863 3.754677 2.865789 4.602344 3.025891 2.377027 0.000000 7.817033 6.408903 3.197841 2.082301 5.526723 6.404922 4.172113 6.483797 4.949744 6.333367 6.912621 3.222994 4.922989 2.240433 1.101377 8.922592 6.690315 5.658219 7.166876 3.910320 4.952136 7.248375 5.927685 6.862765 7.999282 3.923579 5.313678 4.040256 5.775861 2.436133 2.986809 1.804603 0.000000 2.137106 3.501662 7.181028 7.341571 4.131794 2.870309 5.024745 2.832936 4.414663 4.012844 3.134032 6.348888 5.105004 8.050949 8.098232 1.108182 4.434642 4.779288 2.514421 5.439419 4.985188 3.965187 5.053071 3.979703 2.509167 6.392479 4.918691 6.175429 5.132158 9.056156 7.857922 7.861854 9.136263 0.000000 2.133081 2.552296 7.113961 7.350190 4.168402 3.334573 4.957021 2.667561 4.590542 4.683291 4.170318 6.446467 4.929348 7.708910 7.798430 1.105987 3.168126 4.591247 3.047699 4.994976 5.463470 4.705688 5.766691 5.126168 3.907417 6.786755 4.365178 5.957584 5.131975 8.745176 7.288091 7.367423 8.869542 1.806378 0.000000 2.062517 3.819161 7.565995 8.190701 4.518219 4.107361 5.716243 3.353829 5.550330 4.612151 4.301148 7.051802 6.267287 8.396484 8.728611 1.101291 4.151238 4.771176 4.035875 5.963198 6.267640 4.221316 5.699516 5.310742 3.686100 7.203630 5.869183 7.279625 6.508153 9.344960 8.021464 8.479294 9.816393 1.803344 1.810389 0.000000 3.455380 2.140153 4.245688 5.127572 2.877864 4.156856 3.198032 2.828121 4.151561 4.385767 5.035832 4.315282 4.468629 4.317557 4.859846 4.418571 1.108712 2.478555 4.791192 2.525185 5.159073 4.675533 5.042601 5.913124 5.557485 5.154783 3.814415 4.858883 5.417834 5.235127 3.538531 4.440006 5.914428 5.235650 4.173403 4.981194 0.000000 2.516733 2.132321 5.623353 6.518463 3.356928 4.170266 4.217603 2.667572 4.789033 4.528090 4.950413 5.532115 5.217128 5.974946 6.498374 3.140565 1.105293 3.074685 4.577853 3.865575 5.810008 4.504849 5.445126 5.990788 5.112402 6.160081 4.503443 5.902397 5.944630 6.889596 5.276057 6.095954 7.582614 4.154337 2.884372 3.454459 1.804368 0.000000 3.805755 2.063295 5.871921 6.287378 4.115144 4.538402 4.336055 3.354062 4.750058 5.513065 5.725498 5.672692 4.630067 5.824017 6.043757 4.173902 1.101218 4.018271 4.775840 3.612435 5.855003 5.793822 6.336488 6.628289 6.081964 6.503521 3.673456 5.178772 5.358697 6.790825 5.029953 5.367144 7.061548 5.025256 3.505413 4.731203 1.805137 1.811061 0.000000 0.8205251 0.3250912 0.3157800 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= 210 211 211 211 211 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 10731 NPrTT= 53724 LenC2= 10080 LenP2D= 33272. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 9.74D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 210 210 210 210 211 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -808.067998119848 -808.157051211850 -0.089053092002 -808.364550257672 -0.207499045822 -808.366997964318 -0.002447706646 -808.371120499414 -0.004122535096 -808.371213409656 -0.000092910243 -808.371222383872 -0.000008974216 -808.371206913063 0.000015470809 -808.371207409492 -0.000000496429 -808.371207381965 0.000000027526 -808.371207529199 -0.000000147233 -808.371207532284 -0.000000003085 -808.371207532478 -0.000000000195 -808.371207532511 -0.000000000033 -808.371207532488 0.000000000023 -808.371207532 15 8.052604994497e+02 -4.734253526854e+03 1.698131473971e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754179. IVT= 158584 IEndB= 158584 NGot= 939524096 MDV= 674738998 LenX= 674738998 LenY= 674692761 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.63777109e-02 -5.78476783e-01 -4.40667008e-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 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.000857893 -0.000632247 0.022440055 -0.005136946 0.005377929 -0.018936742 0.006490629 -0.002654378 0.026053334 -0.001381583 0.025373626 -0.003380811 0.001855828 0.001901595 -0.006951414 -0.004892339 -0.000277483 0.010589194 0.002188317 0.003278332 0.006179921 -0.009598645 0.008523544 0.005225369 0.005196924 0.001169554 -0.000958019 0.000892943 -0.004105124 0.008484652 0.006676723 0.004392971 -0.003258291 0.007064649 -0.000918788 -0.001410077 -0.001668341 -0.003769670 -0.007543733 -0.005419770 -0.011982709 0.005333653 -0.007767276 0.003547561 -0.011079317 0.002543625 -0.003105890 0.005348153 0.001626957 -0.001271424 -0.005802619 0.000820064 -0.003289979 0.001215109 0.002704074 0.001345554 -0.004147164 -0.001472874 0.004048023 0.001640799 0.002642761 -0.002915141 -0.000084806 -0.000413175 -0.000723322 -0.001091960 -0.001197938 0.000176055 0.002084512 -0.001876256 0.003188071 -0.002143866 0.002114383 0.000137090 0.001392241 0.004508140 -0.001567461 -0.004348534 0.000340537 -0.000254821 0.001435624 -0.007524826 0.000452030 -0.001428594 0.002185693 0.006554944 -0.004395712 -0.004148168 -0.002916845 -0.004875411 -0.004944505 -0.003764157 -0.005515255 -0.003956124 -0.006404189 -0.002974092 -0.003249007 -0.005790384 -0.002238161 0.006190754 0.008101199 -0.003534386 0.002915314 -0.001258620 -0.006912096 0.008337430 0.000955373 -0.001972472 -0.006340777 -0.007979019 0.003921619 0.002986112 -0.004323170 0.004472579 -0.000151199 -0.008618630 -0.000833286 0.026053334 0.006231132 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -808.384836552673 -808.384879921010 -0.000043368337 -808.384878889779 0.000001031231 -808.385071627133 -0.000192737355 -808.385072230063 -0.000000602930 -808.385072178630 0.000000051433 -808.385072294862 -0.000000116232 -808.385072300272 -0.000000005410 -808.385072300399 -0.000000000127 -808.385072300420 -0.000000000021 -808.385072300427 -0.000000000007 -808.385072300 11 8.044673885379e+02 -4.709255109846e+03 1.686107510842e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754179. IVT= 158584 IEndB= 158584 NGot= 939524096 MDV= 674738998 LenX= 674738998 LenY= 674692761 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.768557 -18.766635 -18.764489 -18.762201 -9.990390 -9.987713 -9.951790 -9.951703 -9.933065 -9.931251 -9.899428 -9.898019 -9.897320 -9.897021 -9.887754 -9.886064 -9.866169 -0.980245 -0.962956 -0.903378 -0.893303 -0.789213 -0.706583 -0.681938 -0.661253 -0.651010 -0.620408 -0.601813 -0.589772 -0.567050 -0.539581 -0.523653 -0.486379 -0.481747 -0.458522 -0.455816 -0.449217 -0.429525 -0.419895 -0.406078 -0.396423 -0.394511 -0.388345 -0.375664 -0.372699 -0.365411 -0.356131 -0.350763 -0.347582 -0.330436 -0.326964 -0.323998 -0.313620 -0.296869 -0.296420 -0.293735 -0.288653 -0.282510 -0.280515 -0.265094 -0.249841 -0.236362 -0.218493 -0.212452 -0.209362 -0.205905 0.032091 0.049528 0.053876 0.067833 0.071804 0.084116 0.092536 0.096057 0.102974 0.110559 0.113711 0.118098 0.123284 0.129297 0.133629 0.138869 0.147300 0.150869 0.155213 0.158171 0.165575 0.168394 0.171508 0.177879 0.179866 0.185648 0.189877 0.193133 0.196211 0.203197 0.204955 0.213833 0.223854 0.229956 0.236907 0.240775 0.246667 0.254052 0.262157 0.268455 0.271305 0.280433 0.283811 0.289152 0.294347 0.301024 0.313667 0.318200 0.325466 0.328487 0.331719 0.335742 0.344558 0.347306 0.362861 0.376420 0.385823 0.397223 0.402509 0.416893 0.425624 0.426449 0.442367 0.452543 0.464685 0.469706 0.492734 0.497978 0.508105 0.526725 0.527557 0.545631 0.567520 0.572145 0.581318 0.610093 0.639905 0.656985 0.693333 0.714857 0.746217 0.760561 0.789182 0.828060 0.844842 0.856862 0.887871 0.899111 0.902802 0.911519 0.926181 0.929920 0.949197 0.963615 0.964591 0.983803 1.000207 1.025568 1.031784 1.050131 1.056475 1.063944 1.077023 1.085535 1.091905 1.105866 1.109004 1.122687 1.132765 1.137202 1.151936 1.160119 1.170871 1.178351 1.187288 1.204229 1.237202 1.243663 1.254806 1.291165 1.303874 1.328881 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13237 0.85933 0.94054 0.92854 0.93756 1.32117 1.15785 0.13936 0.47426 0.38618 1.13238 0.85932 0.94015 0.93025 1.34050 0.95364 1.12114 0.48756 0.15384 0.37172 1.13244 0.85929 0.95048 0.91410 1.19018 1.08757 1.11860 0.36630 0.27523 0.36340 1.13245 0.85928 0.95037 0.91782 1.12350 1.07587 1.19655 0.30923 0.31441 0.37375 1.17433 0.81397 0.71917 0.63853 0.84052 0.90433 0.86945 0.02874 0.21788 0.06095 1.17434 0.81398 0.72149 0.61943 0.88105 0.83946 0.89217 0.13058 0.05269 0.13690 1.17432 0.81398 0.72409 0.56828 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0.50809 0.23955 0.51008 0.26288 0.51164 0.28240 0.51601 0.25414 0.51619 0.27675 0.51600 0.27322 0.51572 0.25145 0.51436 0.27299 0.51049 0.25677 0.51425 0.25802 0.51423 0.27778 0.51008 0.25072 0.51444 0.25882 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 O O O O C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.277143 -0.290486 -0.257596 -0.253215 -0.267863 -0.262103 -0.024530 0.304574 -0.068128 -0.475878 -0.485897 -0.187413 -0.791623 -0.316988 -0.332438 -0.540450 -0.539082 0.280721 0.251675 0.249866 0.213153 0.248325 0.207560 0.210563 0.235512 0.255936 0.252359 0.227047 0.205953 0.229847 0.207062 0.210786 0.232834 0.212658 0.232736 0.227724 0.207991 0.239207 0.226745 0.00000 2.24860481e-01 -6.98648991e-01 -4.76304432e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5715 -1.7758 -1.2106 2.2239 -94.0984 -97.1810 -109.9668 7.8754 2.0032 3.3840 6.3170 3.2344 -9.5514 7.8754 2.0032 3.3840 5.7891 -23.0702 -6.0629 6.1965 -32.9490 -16.9841 3.9605 1.3663 -2.4023 -4.5289 -2930.8009 -974.6643 -934.1983 105.0975 21.7412 -15.3865 -3.9172 18.8767 -12.1243 -717.7432 -738.2298 -312.0797 2.6426 -22.2121 -1.8956 0 -808.3850723 3.918E-9 4.058E-5 4.6965092,2.404709,-7.1012182,5.8551303,1.4893025,2.5159369 C01 [X(C13H22O4)] 0.2248605 -0.698649 -0.4763044 @ -0.000067901 -0.000046593 -0.000119388 0.000067584 -0.000029449 0.000070283 0.000097511 0.000068760 -0.000081540 0.000001450 0.000047032 -0.000049055 -0.000074368 0.000056995 -0.000000327 -0.000078242 0.000023601 0.000002117 0.000059408 -0.000028434 -0.000034342 0.000066148 -0.000065126 0.000030645 0.000035086 0.000038404 0.000034862 0.000040777 0.000048608 -0.000029576 -0.000050348 -0.000025684 0.000028644 -0.000080964 -0.000132452 0.000125176 0.000037256 -0.000021881 0.000011044 -0.000059999 -0.000036518 -0.000093407 0.000044664 -0.000043123 0.000064766 0.000000232 -0.000035671 0.000051522 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AuxInfo=1/0/N:13,16,17,11,10,14,15,9,6,5,7,12,8,1,2,3,4/E:(2,3)(6,7)(14,15)(16,17)/rA:39OOOOCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s1s2s5s6;s6s7;s5;s6s10;s3s4s7;s9;s3;s4s14;s1;s2;s5;s6;s7;s9;s10;s10;s11;s11;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000208308 EM64L-G09RevD.01 10-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C13H22O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 220.1366999999999 0 1 AuxInfo=1/0/N:13,16,17,11,10,14,15,9,6,5,7,12,8,1,2,3,4/E:(2,3)(6,7)(14,15)(16,17)/rA:39OOOOCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s1s2s5s6;s6s7;s5;s6s10;s3s4s7;s9;s3;s4s14;s1;s2;s5;s6;s7;s9;s10;s10;s11;s11;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20941.inp" -scrdir="/scratch/" chk=000208308-Freq.chk nprocshared=4 mem=3GB #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 000208308 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000573 0.000123 0.141847 0.027710 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.197561e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1410.2951416383 214 496 214 66 66 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 39 39 39 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 0 220.1366999999999 AuxInfo=1/0/N:13,16,17,11,10,14,15,9,6,5,7,12,8,1,2,3,4/E:(2,3)(6,7)(14,15)(16,17)/rA:39OOOOCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s1s2s5s6;s6s7;s5;s6s10;s3s4s7;s9;s3;s4s14;s1;s2;s5;s6;s7;s9;s10;s10;s11;s11;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.388203 0.000000 5.511144 4.945950 0.000000 6.192811 5.102642 2.337202 0.000000 2.456694 2.565686 3.086935 3.907592 0.000000 2.563315 2.475424 4.817590 4.533165 2.298172 0.000000 3.711516 2.830963 2.494369 2.495609 1.560426 2.460112 0.000000 1.458219 1.458323 4.503526 4.858036 1.560163 1.560823 2.384571 0.000000 3.803956 2.898196 3.917885 3.093041 2.465422 1.568512 1.581246 2.446528 0.000000 2.785155 3.772722 3.744374 4.477558 1.559207 2.452472 2.573253 2.399083 2.948873 0.000000 2.820145 3.723355 4.864653 4.903949 2.467148 1.555299 3.042603 2.388855 2.524071 1.578281 0.000000 5.008812 4.345182 1.474160 1.472689 2.607550 3.708750 1.532470 3.813774 2.610906 3.124065 3.846760 0.000000 4.741698 3.133174 4.791736 3.473708 3.709413 2.625182 2.608317 3.357984 1.539920 4.450438 3.909831 3.558165 0.000000 6.375152 5.297612 1.482426 2.413494 4.062556 5.630113 3.170217 5.249777 4.526394 5.022644 5.996975 2.366767 4.963730 0.000000 6.732740 5.336392 2.420526 1.480263 4.471536 5.425976 3.129455 5.407137 4.035594 5.383074 5.987112 2.354594 4.116626 1.562114 0.000000 1.470771 2.928352 6.865521 7.267766 3.795696 3.082928 4.824948 2.454019 4.519326 3.994122 3.512800 6.215460 5.182545 7.654017 7.846426 0.000000 2.901521 1.472341 5.084023 5.715168 3.095378 3.813074 3.556845 2.453562 4.122819 4.478408 4.831886 4.901839 4.346985 5.262790 5.619454 3.572397 0.000000 2.796308 2.975233 2.933328 4.335345 1.100102 3.346547 2.246912 2.269301 3.466679 2.241671 3.446909 3.000678 4.570749 3.843300 4.609376 4.235494 2.958979 0.000000 2.991775 2.801770 5.858272 5.338713 3.346505 1.101441 3.428264 2.268806 2.247112 3.456591 2.257022 4.691655 2.762301 6.571934 6.222100 2.968238 4.237976 4.346207 0.000000 4.036405 2.544768 2.720930 2.711693 2.177983 3.088489 1.108623 2.689812 2.198473 3.518770 3.977404 2.147716 2.596571 2.881664 2.820331 5.079433 3.007255 2.518543 3.895525 0.000000 4.558494 3.982900 4.070944 2.943304 3.101334 2.184892 2.209013 3.334834 1.109368 3.108864 2.562305 2.621695 2.158511 4.802874 4.189692 5.263923 5.195482 4.115469 2.772179 3.021637 0.000000 2.642982 4.227049 4.422824 5.482542 2.190850 3.207008 3.519546 2.834328 3.969237 1.101603 2.220119 4.068732 5.426847 5.730559 6.287511 3.855599 4.717095 2.475184 4.091441 4.342758 4.185541 0.000000 3.879716 4.646893 3.309540 4.081347 2.225257 3.224741 2.783293 3.372382 3.292154 1.103160 2.251005 2.745870 4.814326 4.715568 5.091085 5.092437 5.310896 2.745745 4.241446 3.814455 3.145808 1.779478 0.000000 3.920511 4.592246 5.089299 4.786480 3.260125 2.208582 3.445632 3.366626 2.702061 2.250214 1.104506 3.920654 4.035056 6.237225 6.051920 4.513000 5.776089 4.261418 2.727688 4.465026 2.269751 2.981135 2.437357 0.000000 2.684557 4.150917 5.825592 6.003507 3.196140 2.213669 4.036788 2.811343 3.504102 2.219018 1.103892 4.906561 4.763170 6.987657 7.054557 3.064878 5.200201 4.037110 2.547889 4.892900 3.594131 2.350971 2.987948 1.785661 0.000000 5.211210 4.974243 2.084485 2.073111 2.919945 3.811866 2.215238 4.161175 2.900923 2.844612 3.534414 1.102146 4.077059 3.245172 3.242442 6.401592 5.652996 3.422069 4.797187 3.098817 2.538171 3.784333 2.149136 3.383041 4.573342 0.000000 4.465613 2.458553 5.089082 4.106985 3.759269 2.858881 2.876029 3.143260 2.184999 4.768042 4.332612 4.070200 1.103516 5.122007 4.435497 4.813798 3.569239 4.474494 2.905598 2.510533 3.083112 5.625973 5.299619 4.696917 5.068425 4.749172 0.000000 5.640953 3.932426 4.555630 2.852530 4.235539 3.567684 2.846186 4.203071 2.181538 5.024695 4.685579 3.376423 1.105625 4.488333 3.377756 6.210439 4.946683 4.988037 3.829786 2.696963 2.507546 6.057742 5.189395 4.684254 5.636684 3.986032 1.800563 0.000000 5.221879 3.812714 5.781205 4.300820 4.526951 2.931325 3.570700 3.972754 2.196106 5.029090 4.162186 4.456591 1.106582 6.010066 5.068235 5.406952 5.144449 5.474981 2.684727 3.683864 2.489488 5.985487 5.410780 4.129520 4.891970 4.799693 1.791024 1.787405 0.000000 7.322968 6.362906 2.085797 3.134747 4.990879 6.654781 4.202470 6.268439 5.553785 5.819253 6.893978 3.201473 6.013544 1.102115 2.239710 8.649072 6.236379 4.667669 7.622263 3.979639 5.726182 6.455261 5.377659 7.078573 7.875980 3.878978 6.206710 5.468939 7.036527 0.000000 6.081763 4.850747 2.136202 3.204191 4.001088 5.667404 3.297458 5.025900 4.716441 5.208859 6.198882 2.989409 5.039130 1.106932 2.221709 7.329275 4.557647 3.607152 6.567819 2.705933 5.222152 5.819427 5.115176 6.610708 7.117190 3.975098 4.954989 4.673870 6.134908 1.803867 0.000000 6.577559 4.853321 3.154491 2.136786 4.554790 5.284130 3.170627 5.206658 3.909790 5.667117 6.114667 2.922694 3.633877 2.222219 1.107254 7.566114 5.115623 4.728778 5.955657 2.541720 4.277686 6.576018 5.578152 6.274965 7.146830 3.921862 3.754677 2.865789 4.602344 3.025891 2.377027 0.000000 7.817033 6.408904 3.197841 2.082301 5.526724 6.404922 4.172113 6.483798 4.949744 6.333368 6.912622 3.222994 4.922990 2.240434 1.101378 8.922593 6.690315 5.658220 7.166876 3.910320 4.952136 7.248376 5.927685 6.862765 7.999283 3.923579 5.313678 4.040256 5.775862 2.436133 2.986809 1.804603 0.000000 2.137106 3.501662 7.181028 7.341571 4.131794 2.870309 5.024745 2.832935 4.414663 4.012843 3.134032 6.348888 5.105003 8.050949 8.098232 1.108182 4.434641 4.779287 2.514421 5.439419 4.985188 3.965186 5.053070 3.979703 2.509167 6.392479 4.918691 6.175428 5.132157 9.056155 7.857922 7.861854 9.136263 0.000000 2.133081 2.552296 7.113961 7.350190 4.168402 3.334573 4.957022 2.667561 4.590542 4.683291 4.170318 6.446467 4.929348 7.708910 7.798430 1.105987 3.168125 4.591247 3.047699 4.994977 5.463470 4.705688 5.766691 5.126168 3.907417 6.786754 4.365178 5.957583 5.131974 8.745176 7.288090 7.367423 8.869542 1.806378 0.000000 2.062518 3.819161 7.565995 8.190701 4.518219 4.107362 5.716243 3.353829 5.550331 4.612151 4.301149 7.051802 6.267287 8.396484 8.728611 1.101291 4.151238 4.771176 4.035875 5.963198 6.267640 4.221316 5.699516 5.310742 3.686100 7.203630 5.869183 7.279625 6.508153 9.344960 8.021464 8.479294 9.816394 1.803344 1.810389 0.000000 3.455380 2.140152 4.245689 5.127572 2.877864 4.156856 3.198032 2.828121 4.151560 4.385767 5.035832 4.315282 4.468628 4.317557 4.859846 4.418571 1.108712 2.478554 4.791191 2.525185 5.159072 4.675533 5.042600 5.913123 5.557484 5.154782 3.814414 4.858882 5.417833 5.235127 3.538531 4.440006 5.914428 5.235649 4.173403 4.981194 0.000000 2.516732 2.132320 5.623353 6.518462 3.356928 4.170266 4.217603 2.667572 4.789032 4.528090 4.950412 5.532114 5.217128 5.974946 6.498373 3.140565 1.105292 3.074684 4.577852 3.865575 5.810008 4.504849 5.445125 5.990787 5.112402 6.160080 4.503442 5.902396 5.944629 6.889595 5.276056 6.095954 7.582614 4.154337 2.884372 3.454459 1.804368 0.000000 3.805755 2.063295 5.871922 6.287378 4.115144 4.538402 4.336055 3.354063 4.750057 5.513065 5.725498 5.672692 4.630067 5.824017 6.043757 4.173903 1.101218 4.018271 4.775840 3.612436 5.855003 5.793822 6.336487 6.628289 6.081964 6.503521 3.673455 5.178771 5.358696 6.790825 5.029953 5.367144 7.061548 5.025256 3.505413 4.731203 1.805138 1.811062 0.000000 C13H22O4 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 0 220.1366999999999 AuxInfo=1/0/N:13,16,17,11,10,14,15,9,6,5,7,12,8,1,2,3,4/E:(2,3)(6,7)(14,15)(16,17)/rA:39OOOOCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s1s2s5s6;s6s7;s5;s6s10;s3s4s7;s9;s3;s4s14;s1;s2;s5;s6;s7;s9;s10;s10;s11;s11;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8205251 0.3250912 0.3157800 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= 10731 NPrTT= 53724 LenC2= 10080 LenP2D= 33272. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 9.74D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 210 210 210 210 210 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -808.099489837769 -808.181497105210 -0.082007267441 -808.376400980726 -0.194903875516 -808.379246444634 -0.002845463908 -808.384453219771 -0.005206775137 -808.384580013610 -0.000126793839 -808.384589245379 -0.000009231769 -808.385084845210 -0.000495599831 -808.385085319980 -0.000000474770 -808.385085403204 -0.000000083224 -808.385085574136 -0.000000170932 -808.385085577272 -0.000000003136 -808.385085577593 -0.000000000321 -808.385085577645 -0.000000000053 -808.385085577614 0.000000000031 -808.385085578 15 8.044673383334e+02 -4.709255252990e+03 1.686107687441e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=269754539. IVT= 158944 IEndB= 158944 NGot= 402653184 MDV= 137867726 LenX= 137867726 LenY= 137821489 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= 23005 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 402652576 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=269606947. 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 9.77D-15 1.00D-09 XBig12= 1.27D+02 1.76D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 9.77D-15 1.00D-09 XBig12= 2.89D+01 6.78D-01. 117 vectors produced by pass 2 Test12= 9.77D-15 1.00D-09 XBig12= 5.88D-02 3.06D-02. 117 vectors produced by pass 3 Test12= 9.77D-15 1.00D-09 XBig12= 2.18D-05 3.72D-04. 58 vectors produced by pass 4 Test12= 9.77D-15 1.00D-09 XBig12= 1.19D-09 2.98D-06. 3 vectors produced by pass 5 Test12= 9.77D-15 1.00D-09 XBig12= 8.20D-14 2.28D-08. InvSVY: IOpt=1 It= 1 EMax= 3.02D-14 Solved reduced A of dimension 529 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 143.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 162.351 -7.368 137.927 -2.974 0.815 130.152 231.526 -10.115 229.664 -5.492 0.330 223.083 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3121.500S 2017-11-10T09:00:56.000+01:00 -18.76855 -18.76662 -18.76449 -18.76219 -9.99039 -9.98771 -9.95179 -9.95170 -9.93306 -9.93125 -9.89943 -9.89802 -9.89732 -9.89703 -9.88776 -9.88607 -9.86617 -0.98024 -0.96295 -0.90337 -0.89330 -0.78921 -0.70658 -0.68194 -0.66125 -0.65101 -0.62041 -0.60181 -0.58977 -0.56705 -0.53958 -0.52366 -0.48638 -0.48175 -0.45852 -0.45581 -0.44921 -0.42952 -0.41990 -0.40608 -0.39642 -0.39451 -0.38834 -0.37566 -0.37270 -0.36541 -0.35613 -0.35076 -0.34758 -0.33043 -0.32696 -0.32400 -0.31362 -0.29687 -0.29642 -0.29374 -0.28866 -0.28251 -0.28052 -0.26509 -0.24984 -0.23636 -0.21849 -0.21245 -0.20936 -0.20590 0.03210 0.04953 0.05388 0.06783 0.07181 0.08412 0.09254 0.09606 0.10298 0.11057 0.11371 0.11810 0.12328 0.12930 0.13364 0.13888 0.14731 0.15087 0.15523 0.15818 0.16558 0.16841 0.17151 0.17788 0.17986 0.18566 0.18988 0.19313 0.19622 0.20320 0.20496 0.21383 0.22386 0.22996 0.23691 0.24079 0.24667 0.25405 0.26216 0.26846 0.27132 0.28043 0.28382 0.28916 0.29435 0.30103 0.31367 0.31822 0.32547 0.32849 0.33174 0.33575 0.34457 0.34731 0.36285 0.37642 0.38583 0.39722 0.40251 0.41691 0.42564 0.42645 0.44238 0.45254 0.46467 0.46972 0.49276 0.49799 0.50808 0.52671 0.52754 0.54562 0.56754 0.57213 0.58133 0.61008 0.63988 0.65696 0.69333 0.71485 0.74621 0.76057 0.78921 0.82806 0.84484 0.85688 0.88788 0.89911 0.90280 0.91153 0.92618 0.92992 0.94920 0.96362 0.96459 0.98381 1.00022 1.02557 1.03179 1.05014 1.05648 1.06394 1.07703 1.08555 1.09191 1.10587 1.10900 1.12268 1.13276 1.13721 1.15194 1.16013 1.17087 1.17836 1.18728 1.20424 1.23721 1.24366 1.25481 1.29118 1.30388 1.32890 1.36902 1.39911 1.47644 1.50203 1.60168 1.74971 1.77408 1.80505 1.82179 22.43692 22.48288 22.53546 22.54965 22.55833 22.57421 22.59799 22.63577 22.64965 22.68160 22.70922 22.71059 22.73072 41.54166 41.54677 41.58998 41.61667 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 O O O O C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.277172 -0.290490 -0.257673 -0.253235 -0.267732 -0.262270 -0.024494 0.304577 -0.068260 -0.476099 -0.485889 -0.187111 -0.791619 -0.316919 -0.332453 -0.540422 -0.538927 0.280710 0.251711 0.249780 0.213209 0.248339 0.207619 0.210577 0.235535 0.255876 0.252363 0.227046 0.205957 0.229827 0.207043 0.210772 0.232835 0.212665 0.232712 0.227724 0.207978 0.239192 0.226717 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 O O O O C C C C C C C C C C C C C -0.277172 -0.290490 -0.257673 -0.253235 0.012978 -0.010559 0.225286 0.304577 0.144949 -0.020141 -0.039777 0.068765 -0.106253 0.119952 0.111154 0.132679 0.134959 0.00000 2.31516143e-01 8.07074415e-01 2.46050171e-01 1.62351494e+02 -7.36847725e+00 1.37926952e+02 -2.97424527e+00 8.15395374e-01 1.30151899e+02 -14.1383 0.0005 0.0007 0.0008 9.2536 13.2397 19.8458 45.1636 59.6813 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -7.9103 44.9324 59.6593 106.8535 114.5332 126.4530 129.0778 145.0619 150.1826 170.0168 193.6389 238.2587 244.8719 248.5546 262.2398 291.8707 315.7733 342.7668 374.0289 417.0518 447.7641 469.6619 516.2315 565.2811 615.2180 637.3368 682.1618 714.7646 731.8093 790.7203 820.5721 827.8744 846.8551 856.5574 864.4948 881.1232 896.5381 931.4354 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