Gaussian 09 GINC-KIMIK2026 CBGUSER 000282122 EM64L-G09RevD.01 25-Apr-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 294.1555999999998 0 1 AuxInfo=1/0/N:16,17,22,14,11,18,15,19,10,12,21,20,13,9,7,8,6,5,4,3,2,1/E:(1,2)/CRV:6.3,7.3,8.3,11.3,12.3,16.2,17.1,18.1/rA:39OOOOO1O1NN2NCCCCCC3CCC3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;;s1;s2s10;s3s10;s1s2;s3s11;s7s12;s13;s13;s15;s8s18;s4s5s18;s6s9s19;s4;s10;s11;s12;s14;s14;s16;s16;s16;s17;s17;s17;s7;s9;s9;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3409.inp" -scrdir="/scratch/" chk=000282122.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 000282122 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 16 16 14 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 6 7 7 7 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 16 16 16 17 17 17 18 18 19 22 22 22 10 13 11 13 12 14 20 22 20 21 8 15 34 19 21 35 36 11 12 23 14 24 15 25 16 17 26 27 18 28 29 30 31 32 33 19 20 21 37 38 39 1.4296 1.46 1.4339 1.4575 1.4523 1.4564 1.3817 1.4547 1.2048 1.2173 1.3539 1.3963 1.0164 1.3664 1.3881 1.0061 1.0088 1.5548 1.5471 1.1144 1.5349 1.1058 1.4949 1.1184 1.5139 1.5114 1.105 1.1005 1.4026 1.0968 1.1011 1.097 1.0973 1.0974 1.1001 1.4345 1.4692 1.4946 1.0947 1.0966 1.094 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 11 12 20 8 8 15 7 21 21 35 1 1 1 11 11 12 2 2 2 10 10 14 3 3 3 10 10 15 1 1 1 2 2 16 3 3 3 11 11 26 7 7 12 13 13 13 28 28 29 13 13 13 31 31 32 15 15 19 8 8 18 4 4 5 6 6 9 4 4 4 37 37 38 1 2 3 4 7 7 7 8 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 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 13 13 14 22 15 34 34 19 35 36 36 11 12 23 12 23 23 10 14 24 14 24 24 10 15 25 15 25 25 2 16 17 16 17 17 11 26 27 26 27 27 12 18 18 28 29 30 29 30 30 31 32 33 32 33 33 19 20 20 18 21 21 5 18 18 9 19 19 37 38 39 38 39 39 110.2731 110.1431 110.2133 116.5388 112.0897 121.855 126.0553 106.2884 122.9217 119.599 117.0102 105.163 110.0647 105.1776 105.5595 116.3825 114.1044 104.9643 111.0254 104.8512 105.7245 115.7995 114.1538 107.4409 107.4583 104.3997 113.7778 111.8224 111.3232 104.0018 110.2053 107.5033 110.4629 107.5899 116.316 107.7542 104.3342 107.1788 112.8373 113.2494 110.8756 121.3539 105.9671 132.6402 111.3406 111.5468 111.3047 107.1359 108.0766 107.2221 111.3463 111.342 110.8674 108.4977 107.2949 107.3106 105.7584 128.708 125.5027 109.8923 123.4851 126.5719 122.3072 108.7195 128.9645 121.3595 123.104 115.5271 102.8 110.3854 108.2822 111.6321 112.3178 111.072 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 13 10 10 10 13 13 13 11 11 11 14 14 14 12 12 12 22 22 20 20 20 15 34 8 8 34 34 7 7 35 35 36 36 1 1 1 12 12 12 23 23 23 1 1 1 11 11 11 23 23 23 2 2 2 10 10 10 24 24 24 3 3 10 10 25 25 1 1 1 2 2 2 17 17 17 1 1 1 2 2 2 16 16 16 7 7 12 12 15 15 20 20 15 15 19 19 8 8 18 18 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 7 7 7 7 7 7 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15 15 18 18 18 18 18 18 18 18 19 19 19 19 10 10 10 13 13 13 11 11 11 13 13 13 12 12 12 14 14 14 20 20 22 22 22 8 8 15 15 15 15 19 19 21 21 21 21 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 11 12 23 2 16 17 10 14 24 1 16 17 10 15 25 11 26 27 5 18 37 38 39 19 19 12 18 12 18 18 21 6 19 6 19 2 14 24 2 14 24 2 14 24 3 15 25 3 15 25 3 15 25 3 26 27 3 26 27 3 26 27 7 18 7 18 7 18 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 19 20 19 20 8 21 8 21 4 5 4 5 6 9 6 9 13.6839 -99.5731 137.0883 -22.6439 95.7615 -136.5485 -15.0628 98.7199 -137.5386 23.1875 -95.0408 137.0302 18.2123 -104.5962 137.0901 -18.4528 -138.6141 103.7428 1.1061 -179.882 160.4529 41.2617 -80.5226 0.1881 -179.8822 -178.5373 -0.5339 1.5366 179.54 0.2327 -177.328 -174.6367 6.4425 -2.7353 178.3439 0.8179 -116.6381 115.898 117.2052 -0.2507 -127.7146 -115.1084 127.4357 -0.0283 102.4363 -138.744 -11.5544 -10.5656 108.2541 -124.5563 -139.609 -20.7893 106.4002 -102.3309 12.3086 139.3038 10.9731 125.6125 -107.3922 139.4198 -105.9407 21.0545 -9.1747 173.4351 -127.9845 54.6252 104.567 -72.8232 -177.8874 -58.2594 61.4535 -63.5246 56.1034 175.8163 59.459 179.087 -61.2001 174.991 -63.7828 55.6125 63.5145 -175.2593 -55.864 -60.9534 60.2727 179.6681 0.6345 -177.4063 178.3166 0.2758 -0.5538 176.9129 177.5682 -4.9651 -65.4635 113.4624 116.8529 -64.2212 138.7588 -42.3413 -38.3848 140.5151 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 227 234 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= 13861 NPrTT= 71389 LenC2= 12074 LenP2D= 38467. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 8.55D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 227 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00029 0.00194 0.00264 0.00561 0.00582 0.00631 0.00832 0.00989 0.01453 0.01512 0.01611 0.01692 0.01836 0.01843 0.01883 0.01958 0.02379 0.03888 0.04115 0.04197 0.04726 0.04857 0.04981 0.05136 0.05427 0.05656 0.05752 0.05860 0.05875 0.05900 0.05918 0.05995 0.06154 0.06401 0.07911 0.08399 0.08786 0.09496 0.10124 0.10203 0.10601 0.10852 0.11355 0.14397 0.15282 0.15681 0.15873 0.15959 0.15984 0.15999 0.16000 0.16002 0.16020 0.16044 0.16074 0.16146 0.16273 0.18397 0.20802 0.21036 0.22065 0.23300 0.24293 0.24522 0.24896 0.24981 0.24999 0.25256 0.25639 0.26310 0.28225 0.29571 0.31004 0.31402 0.31751 0.31947 0.32447 0.33035 0.33115 0.33178 0.33384 0.33621 0.33679 0.33756 0.33972 0.34007 0.34028 0.34037 0.34064 0.34274 0.34318 0.34465 0.35318 0.35859 0.35960 0.37388 0.37881 0.38433 0.39087 0.40131 0.44457 0.44931 0.46124 0.46596 0.47383 0.47602 0.48903 0.51395 0.53771 0.87101 1.00310 RFO step: Lambda=-8.66804734D-09. 1 2 0.00034089 0.00000010 0.00000009 0.00000003 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 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 2.76868 2.81750 2.77896 2.81712 2.81379 2.81299 2.64356 2.80943 2.35948 2.39880 2.60215 2.61819 1.92854 2.59191 2.60731 1.92843 1.92414 2.96766 2.94677 2.07920 2.90910 2.08279 2.86122 2.08667 2.90185 2.88320 2.07879 2.09699 2.65751 2.08622 2.08422 2.08619 2.08465 2.08472 2.08141 2.70880 2.82075 2.82039 2.07645 2.08281 2.08408 1.90436 1.91002 1.85140 2.00598 1.98314 2.11980 2.18024 1.80937 2.09481 2.07832 2.10986 1.84123 1.97441 1.87041 1.83316 1.98785 1.95595 1.84079 1.98706 1.86462 1.83484 1.97911 1.95681 1.85621 1.89569 1.86071 1.99457 1.91293 1.93714 1.82153 1.93839 1.88229 1.93303 1.88821 1.99164 1.85505 1.87167 1.91788 1.96414 1.92744 1.92529 2.09008 1.84575 2.34616 1.91440 1.93570 1.91530 1.89684 1.89623 1.90482 1.92010 1.92123 1.91622 1.89853 1.90352 1.90398 1.83762 2.24251 2.19805 1.94881 2.12128 2.21227 2.15362 1.93935 2.19001 2.16443 2.12198 1.99674 1.82836 1.90867 1.92594 1.94289 1.94413 1.91233 0.30959 -1.68482 2.43378 -0.43894 1.64466 -2.44421 -0.21475 1.78776 -2.32559 0.39997 -1.68725 2.40107 0.54348 -1.61091 2.58373 -0.59418 -2.69870 1.49156 0.10330 -3.05892 3.10759 1.02350 -1.08124 0.01083 -3.12643 -3.11035 -0.01384 0.02673 3.12325 -0.00351 -3.10419 -3.12461 0.00845 -0.00406 3.12900 -0.05756 -2.16288 1.97681 2.03274 -0.07258 -2.21608 -2.10389 2.07398 -0.06953 1.71765 -2.47424 -0.28741 -0.28160 1.80969 -2.28667 -2.44854 -0.35725 1.82958 -1.60301 0.44073 2.60069 0.40302 2.44676 -1.67647 2.56080 -1.67864 0.48132 -0.27588 2.92647 -2.34490 0.85745 1.76428 -1.31655 -3.13782 -1.04245 1.06346 -1.12224 0.97313 3.07904 1.01340 3.10877 -1.06851 3.06606 -1.12517 0.97109 1.10532 -3.08591 -0.98965 -1.05467 1.03729 3.13354 0.01051 -3.02749 3.09729 0.05930 -0.00450 3.09358 3.03695 -0.14816 -1.42592 1.69453 1.83919 -1.32355 3.01078 -0.12251 -0.08335 3.06654 0.00000 0.00000 0.00002 0.00001 -0.00001 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00002 -0.00011 -0.00004 0.00005 0.00001 -0.00004 -0.00002 0.00003 0.00004 0.00001 0.00001 -0.00002 -0.00002 -0.00002 0.00000 0.00001 -0.00002 -0.00002 -0.00006 0.00008 0.00003 0.00001 -0.00004 -0.00002 0.00001 0.00001 -0.00002 0.00004 -0.00004 0.00001 -0.00002 0.00003 0.00043 0.00042 0.00045 -0.00024 -0.00021 -0.00022 0.00031 0.00027 0.00027 -0.00007 -0.00016 -0.00015 0.00008 0.00013 0.00017 -0.00023 -0.00022 -0.00024 0.00008 -0.00001 -0.00067 -0.00069 -0.00072 -0.00004 0.00006 0.00007 0.00004 -0.00004 -0.00006 0.00002 -0.00009 0.00000 -0.00004 0.00012 0.00008 -0.00044 -0.00037 -0.00046 -0.00031 -0.00024 -0.00033 -0.00038 -0.00031 -0.00040 0.00013 0.00013 0.00010 0.00010 0.00011 0.00007 0.00009 0.00010 0.00006 0.00035 0.00033 0.00036 0.00029 0.00028 0.00030 0.00039 0.00038 0.00041 -0.00007 -0.00003 -0.00006 -0.00003 -0.00009 -0.00006 -0.00008 -0.00012 -0.00005 -0.00008 -0.00012 -0.00004 -0.00007 -0.00011 -0.00003 0.00007 0.00008 0.00006 0.00014 0.00015 0.00013 0.00014 0.00015 0.00014 -0.00002 0.00012 -0.00005 0.00010 0.00000 0.00011 -0.00014 -0.00003 -0.00017 -0.00026 0.00000 -0.00009 0.00037 0.00041 0.00024 0.00028 2.76864 2.81749 2.77904 2.81716 2.81377 2.81299 2.64347 2.80944 2.35949 2.39882 2.60216 2.61817 1.92854 2.59192 2.60731 1.92843 1.92414 2.96766 2.94682 2.07920 2.90907 2.08279 2.86122 2.08668 2.90182 2.88319 2.07879 2.09699 2.65751 2.08622 2.08421 2.08620 2.08465 2.08472 2.08141 2.70881 2.82076 2.82039 2.07644 2.08280 2.08408 1.90435 1.91004 1.85136 2.00604 1.98313 2.11977 2.18027 1.80938 2.09483 2.07829 2.10987 1.84122 1.97455 1.87034 1.83312 1.98791 1.95590 1.84077 1.98700 1.86459 1.83484 1.97917 1.95685 1.85621 1.89572 1.86070 1.99451 1.91301 1.93710 1.82149 1.93849 1.88223 1.93303 1.88823 1.99161 1.85500 1.87167 1.91789 1.96415 1.92745 1.92530 2.09018 1.84577 2.34605 1.91436 1.93575 1.91532 1.89681 1.89621 1.90485 1.92014 1.92124 1.91623 1.89851 1.90350 1.90396 1.83762 2.24251 2.19803 1.94879 2.12122 2.21235 2.15366 1.93936 2.18997 2.16441 2.12199 1.99676 1.82835 1.90871 1.92590 1.94290 1.94412 1.91235 0.31001 -1.68440 2.43423 -0.43917 1.64445 -2.44442 -0.21445 1.78803 -2.32533 0.39990 -1.68741 2.40093 0.54356 -1.61078 2.58390 -0.59441 -2.69892 1.49131 0.10338 -3.05893 3.10692 1.02281 -1.08196 0.01079 -3.12637 -3.11029 -0.01380 0.02670 3.12318 -0.00349 -3.10428 -3.12462 0.00841 -0.00394 3.12909 -0.05800 -2.16324 1.97635 2.03243 -0.07282 -2.21641 -2.10427 2.07367 -0.06992 1.71778 -2.47411 -0.28732 -0.28151 1.80979 -2.28660 -2.44845 -0.35715 1.82964 -1.60267 0.44106 2.60105 0.40331 2.44703 -1.67616 2.56120 -1.67826 0.48173 -0.27595 2.92644 -2.34496 0.85742 1.76419 -1.31661 -3.13790 -1.04258 1.06341 -1.12231 0.97301 3.07900 1.01334 3.10866 -1.06854 3.06614 -1.12509 0.97116 1.10546 -3.08576 -0.98952 -1.05452 1.03744 3.13368 0.01048 -3.02737 3.09725 0.05939 -0.00450 3.09369 3.03681 -0.14818 -1.42609 1.69426 1.83919 -1.32364 3.01115 -0.12210 -0.08311 3.06683 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000004 0.001809 0.000341 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.873787e-08 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 6 7 7 7 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 16 16 16 17 17 17 18 18 19 22 22 22 10 13 11 13 12 14 20 22 20 21 8 15 34 19 21 35 36 11 12 23 14 24 15 25 16 17 26 27 18 28 29 30 31 32 33 19 20 21 37 38 39 1.4651 1.491 1.4706 1.4908 1.489 1.4886 1.3989 1.4867 1.2486 1.2694 1.377 1.3855 1.0205 1.3716 1.3797 1.0205 1.0182 1.5704 1.5594 1.1003 1.5394 1.1022 1.5141 1.1042 1.5356 1.5257 1.1 1.1097 1.4063 1.104 1.1029 1.104 1.1032 1.1032 1.1014 1.4334 1.4927 1.4925 1.0988 1.1022 1.1028 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 11 12 20 8 8 15 7 21 21 35 1 1 1 11 11 12 2 2 2 10 10 14 3 3 3 10 10 15 1 1 1 2 2 16 3 3 3 11 11 26 7 7 12 13 13 13 28 28 29 13 13 13 31 31 32 15 15 19 8 8 18 4 4 5 6 6 9 4 4 4 37 37 38 1 2 3 4 7 7 7 8 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 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 13 13 14 22 15 34 34 19 35 36 36 11 12 23 12 23 23 10 14 24 14 24 24 10 15 25 15 25 25 2 16 17 16 17 17 11 26 27 26 27 27 12 18 18 28 29 30 29 30 30 31 32 33 32 33 33 19 20 20 18 21 21 5 18 18 9 19 19 37 38 39 38 39 39 109.1118 109.4363 106.0774 114.9339 113.6256 121.4556 124.9183 103.6691 120.024 119.0789 120.8859 105.4945 113.1253 107.1666 105.0326 113.8953 112.068 105.4697 113.85 106.8348 105.1285 113.3946 112.1168 106.3527 108.6149 106.6109 114.2805 109.6026 110.9901 104.3662 111.0616 107.847 110.7544 108.1863 114.1123 106.2867 107.2385 109.8864 112.537 110.4345 110.3112 119.753 105.7538 134.4251 109.6869 110.9074 109.7389 108.681 108.6459 109.1382 110.0135 110.0785 109.7914 108.7775 109.0636 109.09 105.2877 128.4861 125.9392 111.6583 121.5404 126.7539 123.3936 111.1164 125.4783 124.0126 121.5805 114.405 104.7576 109.3588 110.3482 111.3194 111.3907 109.5682 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 13 10 10 10 13 13 13 11 11 11 14 14 14 12 12 12 22 22 20 20 20 15 34 8 8 34 34 7 7 35 35 36 36 1 1 1 12 12 12 23 23 23 1 1 1 11 11 11 23 23 23 2 2 2 10 10 10 24 24 24 3 3 10 10 25 25 1 1 1 2 2 2 17 17 17 1 1 1 2 2 2 16 16 16 7 7 12 12 15 15 20 20 15 15 19 19 8 8 18 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 7 7 7 7 7 7 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15 15 18 18 18 18 18 18 18 18 19 19 19 10 10 10 13 13 13 11 11 11 13 13 13 12 12 12 14 14 14 20 20 22 22 22 8 8 15 15 15 15 19 19 21 21 21 21 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 11 12 23 2 16 17 10 14 24 1 16 17 10 15 25 11 26 27 5 18 37 38 39 19 19 12 18 12 18 18 21 6 19 6 19 2 14 24 2 14 24 2 14 24 3 15 25 3 15 25 3 15 25 3 26 27 3 26 27 3 26 27 7 18 7 18 7 18 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 19 20 19 20 8 21 8 21 4 5 4 5 6 9 6 17.738 -96.5331 139.4453 -25.1492 94.2323 -140.0428 -12.3045 102.431 -133.2467 22.9167 -96.6724 137.5712 31.139 -92.2986 148.0367 -34.0439 -154.6239 85.4599 5.9184 -175.2634 178.052 58.6423 -61.9504 0.6203 -179.1314 -178.2102 -0.7927 1.5315 178.949 -0.2011 -177.8571 -179.0272 0.4842 -0.2326 179.2788 -3.298 -123.9236 113.2627 116.4672 -4.1584 -126.9721 -120.5443 118.8301 -3.9836 98.4143 -141.7636 -16.4676 -16.1347 103.6874 -131.0166 -140.2909 -20.4688 104.8272 -91.8459 25.2517 149.0084 23.0912 140.1888 -96.0544 146.7232 -96.1792 27.5776 -15.8069 167.6745 -134.3531 49.1283 101.0858 -75.4329 -179.7839 -59.7282 60.9315 -64.2995 55.7562 176.4159 58.0637 178.1194 -61.2209 175.6726 -64.4672 55.6394 63.3302 -176.8096 -56.703 -60.4279 59.4323 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= 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 294.1555999999998 AuxInfo=1/0/N:16,17,22,14,11,18,15,19,10,12,21,20,13,9,7,8,6,5,4,3,2,1/E:(1,2)/CRV:6.3,7.3,8.3,11.3,12.3,16.2,17.1,18.1/rA:39OOOOO1O1NN2NCCCCCC3CCC3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;;s1;s2s10;s3s10;s1s2;s3s11;s7s12;s13;s13;s15;s8s18;s4s5s18;s6s9s19;s4;s10;s11;s12;s14;s14;s16;s16;s16;s17;s17;s17;s7;s9;s9;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.299056 0.000000 3.261783 3.274937 0.000000 3.631659 5.184485 4.803504 0.000000 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5.397853 3.762609 6.906366 5.087004 2.257301 7.272111 8.155262 1.433434 0.000000 4.299177 5.925997 4.779931 1.398912 1.248586 2.991763 3.686548 3.752093 4.557742 3.530926 4.843623 3.396825 5.712080 5.258176 2.611216 6.379265 6.634119 1.492678 2.606619 0.000000 7.018634 8.077920 6.049013 3.937138 3.696919 1.269393 3.598437 2.500079 1.379727 5.858596 6.704557 5.193796 8.229075 6.490432 3.712961 8.684164 9.389985 2.615832 1.492488 3.207564 0.000000 4.781515 6.377483 6.414641 1.486688 2.732773 4.235395 5.853644 5.942447 6.324383 4.395091 5.554186 5.045004 6.163993 6.494166 4.682537 7.243966 6.584903 3.750865 4.752706 2.433254 4.962530 0.000000 2.075754 3.204666 3.323261 2.363585 3.743693 5.393962 3.906581 4.716739 6.518489 1.100266 2.253134 2.220677 3.244940 3.241639 2.653953 4.274221 4.172987 2.909155 4.215349 2.815680 5.316266 3.362208 0.000000 3.146763 2.077529 3.339046 4.417951 6.103422 7.044139 4.652243 5.606559 7.705770 2.248443 1.102164 3.308148 3.216567 2.205044 3.943907 4.288533 4.111463 4.641845 5.575828 5.030059 6.745089 5.409190 2.454734 0.000000 2.546679 3.919065 2.091998 4.262785 4.037685 6.096090 3.119614 4.271582 6.591750 2.192323 3.303845 1.104221 3.391640 3.263169 2.170151 3.272387 4.733703 3.150549 4.249840 3.628112 5.631078 5.322919 2.855734 4.223831 0.000000 4.101542 2.626943 2.096781 6.301172 7.285892 8.202048 4.276857 5.522648 8.169983 3.364256 2.208640 3.290353 3.610474 1.100049 4.169789 3.609433 4.921797 5.438277 6.095832 6.339126 7.508720 7.531830 4.223979 2.818459 4.004119 0.000000 4.281802 3.412616 2.137987 5.119554 6.279830 6.640565 3.055394 4.089200 6.564938 3.028580 2.189538 2.844410 4.384942 1.109679 3.077566 4.739312 5.721622 4.150813 4.615832 5.190277 5.933232 6.476715 3.504224 2.392850 3.866768 1.813547 0.000000 3.446525 2.774876 3.988383 7.450946 7.928722 10.087206 6.632370 7.988604 10.575434 4.161778 3.844073 4.459343 2.172330 4.100381 5.958383 1.103978 2.809503 7.104055 8.214898 7.427389 9.648412 8.220347 5.179560 4.755984 4.304359 3.773137 5.205861 0.000000 2.761935 2.725337 2.384621 6.281020 6.546540 8.553220 4.936292 6.292860 8.899738 3.058510 3.080392 2.859130 2.187069 2.990416 4.323221 1.102922 3.519099 5.538887 6.570617 6.034298 8.027009 7.237233 4.144242 4.166464 2.656657 2.977097 4.060113 1.793097 0.000000 2.754104 3.442665 3.986054 6.692595 6.748366 9.288171 6.269146 7.551139 9.961100 3.778468 4.166794 3.928233 2.172988 4.567421 5.400412 1.103967 2.834686 6.376128 7.584459 6.487771 8.953156 7.332469 4.696286 5.161874 3.388114 4.634064 5.634770 1.793552 1.798207 0.000000 3.404830 2.715218 5.494942 7.233582 8.168903 10.446805 7.868478 9.102818 11.399840 4.439254 4.107906 5.491812 2.167214 5.142815 6.896960 2.829990 1.103150 7.724688 9.008693 7.644483 10.287746 7.626812 5.083341 4.570800 5.518116 5.046958 6.109614 2.621107 3.824365 3.209241 0.000000 2.719610 3.409611 5.524657 6.486925 7.062371 9.721198 7.606022 8.765370 10.878896 4.114083 4.441362 5.103770 2.168068 5.554702 6.460566 2.823279 1.103185 7.102052 8.481572 6.772779 9.683708 6.691732 4.624540 5.023409 4.865369 5.746094 6.516068 3.158874 3.835834 2.641335 1.793721 0.000000 2.641369 2.656417 5.423730 5.830704 6.983454 9.230318 7.354714 8.436805 10.448817 3.643184 3.628274 5.010086 2.163096 5.017375 6.213274 3.510598 1.101433 6.765864 8.108219 6.445378 9.243299 6.041941 3.936179 3.849415 5.152439 5.275544 5.813625 3.813179 4.336177 3.827062 1.795496 1.795819 0.000000 5.245199 5.434814 2.395890 5.303320 5.428725 5.546833 1.020541 2.098639 4.871005 4.062819 4.257038 2.762791 5.773411 3.147400 2.140042 5.645111 7.270772 3.213463 3.137448 4.639638 4.520329 6.756943 4.459707 4.792168 3.337155 3.800644 2.824198 6.346041 4.665716 6.173334 7.841171 7.741490 7.550465 0.000000 8.253907 8.978824 6.455367 5.799958 5.517158 3.241764 3.750644 2.378422 1.020481 6.991340 7.571279 6.026353 9.270220 6.939801 4.541993 9.490778 10.593085 3.983275 2.551738 5.017805 2.086633 6.968692 6.693027 7.673595 6.488240 7.798386 6.244054 10.359601 8.654134 9.842096 11.382845 10.960610 10.572471 4.331259 0.000000 9.068842 10.001103 7.787718 5.906472 5.571452 2.589756 5.141841 3.801315 1.018211 7.866579 8.585961 7.114261 10.235433 8.203191 5.603059 10.624537 11.433063 4.654883 3.356217 5.243684 2.075080 6.787386 7.349153 8.567005 7.544594 9.148972 7.509873 11.557429 9.891512 10.911630 12.304917 11.747529 11.284391 5.882780 1.773388 0.000000 5.021540 6.320637 6.788023 2.061520 3.798361 4.889370 6.403214 6.527333 6.931907 4.634140 5.555529 5.529193 6.268448 6.628975 5.260056 7.506417 6.546073 4.444004 5.406955 3.314317 5.610883 1.098808 3.557629 5.214223 5.939207 7.623866 6.572048 8.402930 7.578190 7.692948 7.529644 6.758601 5.849077 7.260308 7.566859 7.369887 0.000000 5.777417 7.418057 7.173989 2.123996 2.719430 3.747498 6.249419 6.109924 6.008222 5.333384 6.520019 5.784481 7.195057 7.339312 5.199395 8.201475 7.653178 4.051481 4.806772 2.698132 4.693010 1.102176 4.317811 6.374016 6.018341 8.406373 7.234419 9.207482 8.131137 8.244937 8.705767 7.713254 7.132006 7.215581 6.770509 6.328473 1.817357 0.000000 4.379496 6.244605 6.437047 2.136999 2.705005 4.984907 6.187080 6.434494 7.027173 4.324679 5.622282 5.013223 5.785183 6.643675 4.905506 6.815565 6.078969 4.133737 5.296666 2.737875 5.649405 1.102847 3.425419 5.633852 5.087005 7.635580 6.804336 7.807441 6.916602 6.760947 7.157785 6.024404 5.595493 7.041068 7.625984 7.536570 1.818684 1.801471 0.000000 0.5279410 0.1723150 0.1424253 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 246 246 246 246 246 MxSgAt= 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 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 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 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= 13861 NPrTT= 71389 LenC2= 11993 LenP2D= 38076. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 8.41D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 246 246 246 246 246 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1119.37001861401 -1118.90268286761 0.467335746395 -1119.50639297656 -0.603710108948 -1119.66162400200 -0.155231025442 -1119.73750215155 -0.075878149547 -1119.77447572092 -0.036973569368 -1119.77706424623 -0.002588525316 -1119.77760923701 -0.000544990784 -1119.77768489928 -0.000075662269 -1119.77769215089 -0.000007251610 -1119.77789661895 -0.000204468055 -1119.77789716180 -0.000000542848 -1119.77789724737 -0.000000085576 -1119.77789750764 -0.000000260270 -1119.77789754609 -0.000000038450 -1119.77789754746 -0.000000001369 -1119.77789754761 -0.000000000148 -1119.77789754769 -0.000000000081 -1119.77789754775 -0.000000000061 -1119.77789755 19 1.115938964819e+03 -6.518931978930e+03 2.334363649193e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=532916089. IVT= 215224 IEndB= 215224 NGot= 939524096 MDV= 414898568 LenX= 414898568 LenY= 414833611 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.19028655e+00 -9.14322261e-01 3.34753891e-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 8 8 7 7 7 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 -0.003456280 0.026044424 0.005105684 -0.023640620 -0.001471291 -0.010256240 -0.002572100 -0.008843458 0.017667148 -0.005661774 -0.010165918 -0.011447826 0.035286365 0.045981069 0.038923878 0.005048547 0.048949724 -0.053519412 -0.011284217 0.021441002 -0.001733594 0.028414847 -0.012789916 -0.001838545 -0.005740787 -0.003661980 0.000454299 0.014921303 0.004807654 -0.005736496 0.003235393 -0.012081884 -0.007923486 0.007971376 0.002975794 0.008339300 -0.004609956 0.005377695 -0.000627228 0.000468864 -0.012725724 -0.001009978 0.007435578 -0.002461575 -0.000839869 -0.003367938 -0.004844188 0.012564161 -0.007902706 0.007946175 -0.002211006 0.006385298 -0.012136158 0.001616137 -0.010967866 -0.002949047 0.008053659 -0.027194153 -0.037795660 -0.026118319 0.001895929 -0.042843720 0.048191174 -0.000972693 0.003134152 -0.006869848 -0.002025924 -0.012502336 0.006038220 0.006545450 -0.001576443 0.003802332 0.002786976 0.003485304 -0.010518620 -0.001313390 -0.000445624 -0.009278313 -0.001497122 -0.003381727 -0.007133344 -0.005204407 -0.000590625 -0.001569115 0.002457750 -0.001097964 -0.001012231 -0.000231722 0.005066523 0.001581062 -0.003686106 -0.002610453 0.001718064 0.000163124 0.001902346 0.004432675 0.003149232 -0.002037431 -0.001145976 -0.001643902 -0.001376570 0.001299750 -0.006808285 -0.007555929 0.008677656 0.007514277 0.004869756 -0.005889210 -0.002201122 0.006038556 -0.003160326 0.001873163 0.003217409 0.000224263 -0.003570398 0.006708039 0.001149518 0.053519412 0.014203261 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1119.80405545994 -1119.80406843383 -0.000012973886 -1119.80406837184 0.000000061988 -1119.80406848478 -0.000000112944 -1119.80406850726 -0.000000022480 -1119.80406851236 -0.000000005096 -1119.80406851260 -0.000000000243 -1119.80406851263 -0.000000000028 -1119.80406851265 -0.000000000018 -1119.80406851 9 1.114807049985e+03 -6.464917502061e+03 2.308128529141e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=532916089. IVT= 215224 IEndB= 215224 NGot= 939524096 MDV= 414898568 LenX= 414898568 LenY= 414833611 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.810734 -18.797730 -18.781782 -18.779795 -18.763834 -18.735903 -14.094888 -14.050888 -14.020259 -10.038829 -10.013825 -10.012330 -9.987627 -9.978822 -9.977351 -9.974638 -9.966465 -9.953483 -9.947401 -9.938605 -9.891990 -9.889748 -1.010305 -0.999756 -0.991154 -0.963567 -0.946044 -0.932893 -0.911067 -0.831696 -0.781975 -0.760866 -0.746782 -0.695761 -0.681545 -0.665075 -0.635178 -0.620133 -0.601305 -0.577857 -0.565598 -0.534838 -0.529240 -0.515665 -0.498330 -0.487953 -0.472289 -0.462187 -0.454179 -0.446231 -0.435423 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5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13243 0.85927 0.94691 0.93245 0.94699 1.13006 1.32508 0.17634 0.36625 0.45944 1.13243 0.85928 0.94778 0.92465 1.02849 1.16803 1.20556 0.28814 0.35848 0.36111 1.13245 0.85931 0.94869 0.92075 1.25313 1.05696 1.08152 0.43294 0.28448 0.31321 1.13244 0.85924 0.95375 0.89917 1.23018 1.08697 1.08877 0.45452 0.29675 0.27118 1.13256 0.85910 0.98054 0.86197 1.02542 1.16949 1.17262 0.35524 0.29570 0.34852 1.13253 0.85918 0.97352 0.86646 1.29522 1.04340 1.03383 0.44964 0.25717 0.35282 1.15925 0.83098 0.83710 0.76267 0.93642 1.02915 1.10950 0.13418 0.23567 0.39384 1.16000 0.83004 0.90130 0.81708 0.84881 1.06921 0.91637 0.03290 0.22086 0.26642 1.15912 0.83130 0.82566 0.73207 0.98621 1.01493 1.14347 0.21331 0.24797 0.47118 1.17446 0.81387 0.74400 0.60086 0.84657 0.83192 0.87241 0.08301 0.12296 0.10690 1.17447 0.81398 0.74798 0.54703 0.71322 0.87447 0.96006 0.04437 0.05006 0.19822 1.17442 0.81383 0.73840 0.63553 0.84605 0.76706 0.95048 0.01357 0.06396 0.17187 1.17475 0.81380 0.77770 0.41422 0.77714 0.77286 0.84844 -0.00952 0.04265 0.04564 1.17443 0.81409 0.74845 0.62456 0.94181 0.91401 0.73078 0.20844 0.12052 0.07537 1.17435 0.81393 0.75809 0.35833 0.92153 0.81592 0.83957 -0.18041 -0.01939 0.16513 1.17421 0.81429 0.72681 0.69222 0.93578 0.92764 0.86603 0.21563 0.20893 0.12733 1.17421 0.81426 0.72844 0.68979 0.89987 0.89868 0.92934 0.17373 0.16891 0.21732 1.17419 0.81382 0.74290 0.49489 0.89446 0.89455 0.86460 -0.04324 -0.03344 0.19603 1.17435 0.81385 0.76629 0.43553 0.91916 0.83846 0.83508 0.00780 0.06272 0.21505 1.17458 0.81376 0.79406 0.33017 0.74385 0.91351 0.79144 0.17291 0.07796 0.05407 1.17452 0.81397 0.79073 0.22348 0.88601 0.83805 0.76980 0.14397 0.04149 0.13943 1.17437 0.81433 0.75235 0.67487 0.98619 0.70286 0.93973 0.20596 0.06713 0.18414 0.51174 0.18441 0.51552 0.23383 0.50902 0.20586 0.51081 0.23147 0.51343 0.27192 0.50750 0.27371 0.50766 0.22101 0.50742 0.27215 0.50736 0.27230 0.50723 0.27182 0.50780 0.25129 0.48145 0.15971 0.48466 0.16614 0.48829 0.17718 0.51328 0.25706 0.50827 0.23096 0.50969 0.24722 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 O O N N N 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 -0.275212 -0.273942 -0.283449 -0.272975 -0.201159 -0.263766 -0.428773 -0.062990 -0.625210 -0.196954 -0.123863 -0.175179 0.342324 -0.352474 0.352943 -0.688879 -0.694549 0.001240 -0.068290 0.133690 0.178536 -0.501928 0.303853 0.250649 0.285122 0.257714 0.214648 0.218793 0.271335 0.220432 0.220344 0.220955 0.240912 0.358831 0.349202 0.334537 0.229667 0.260770 0.243092 0.00000 -9.78527233e-01 -1.39645996e+00 -2.70040904e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.4872 -3.5494 -0.6864 4.3881 -125.0330 -121.8895 -127.1592 -15.4725 -1.0113 -6.3507 -0.3392 2.8044 -2.4653 -15.4725 -1.0113 -6.3507 102.8968 -35.2464 1.3011 11.8584 -69.7607 35.1122 9.5964 2.3076 -26.4592 -11.6239 -6160.6963 -1776.2126 -715.7343 -458.4595 58.1728 67.6623 130.5278 122.5479 217.9637 -1464.6442 -1358.8855 -398.8083 83.2783 19.4317 12.5600 0 -1119.8040685 3.615E-9 8.36E-6 -0.2521499,2.0850151,-1.8328652,-11.5034506,-0.7519137,-4.7215976 C01 [X(C13H17N3O6)] -0.9785272 -1.39646 -0.2700409 @ -0.000001316 0.000001281 -0.000020941 -0.000018364 0.000001239 -0.000000071 -0.000001471 0.000008958 0.000001879 0.000001342 -0.000003479 0.000029545 0.000001426 -0.000008631 0.000005482 0.000002319 -0.000001353 -0.000005000 -0.000007130 0.000002257 -0.000012914 -0.000000979 -0.000004159 -0.000001175 0.000000137 -0.000011188 -0.000011775 -0.000011375 0.000011202 0.000000715 0.000031965 -0.000006561 -0.000001942 -0.000004032 -0.000014746 -0.000001173 0.000004237 0.000002384 0.000029151 -0.000006060 0.000001906 -0.000006499 0.000003152 -0.000018062 0.000005401 0.000006038 0.000002125 -0.000007284 0.000004703 -0.000001168 0.000012280 0.000000097 -0.000007831 -0.000005388 -0.000003163 0.000010373 -0.000013899 -0.000006524 0.000014522 -0.000026079 0.000000951 0.000001930 0.000002533 0.000005035 0.000005989 0.000002132 0.000002489 0.000005518 0.000008874 -0.000009200 0.000004826 -0.000000698 0.000007574 -0.000007199 0.000002094 0.000001784 0.000000924 -0.000004997 0.000000148 0.000003766 -0.000007118 -0.000000084 -0.000002328 0.000002595 -0.000002103 -0.000004955 0.000001475 0.000000352 -0.000002755 0.000006253 -0.000001336 0.000004943 0.000006691 0.000000176 0.000003009 0.000009116 -0.000001149 0.000005470 0.000006851 0.000005123 -0.000004751 -0.000005981 -0.000000315 -0.000003823 -0.000010366 0.000000186 0.000000889 -0.000008870 -0.000001123 0.000004541 0.000006392 -0.000001358 0.000003850 0.000004869 -0.000002152 0.000001084 0.000007842 294.1555999999998 AuxInfo=1/0/N:16,17,22,14,11,18,15,19,10,12,21,20,13,9,7,8,6,5,4,3,2,1/E:(1,2)/CRV:6.3,7.3,8.3,11.3,12.3,16.2,17.1,18.1/rA:39OOOOO1O1NN2NCCCCCC3CCC3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;;s1;s2s10;s3s10;s1s2;s3s11;s7s12;s13;s13;s15;s8s18;s4s5s18;s6s9s19;s4;s10;s11;s12;s14;s14;s16;s16;s16;s17;s17;s17;s7;s9;s9;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000282122 EM64L-G09RevD.01 25-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C13H17N3O6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 294.1555999999998 0 1 AuxInfo=1/0/N:16,17,22,14,11,18,15,19,10,12,21,20,13,9,7,8,6,5,4,3,2,1/E:(1,2)/CRV:6.3,7.3,8.3,11.3,12.3,16.2,17.1,18.1/rA:39OOOOO1O1NN2NCCCCCC3CCC3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;;s1;s2s10;s3s10;s1s2;s3s11;s7s12;s13;s13;s15;s8s18;s4s5s18;s6s9s19;s4;s10;s11;s12;s14;s14;s16;s16;s16;s17;s17;s17;s7;s9;s9;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4509.inp" -scrdir="/scratch/" chk=000282122-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 000282122 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 16 16 14 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000220 0.000053 0.104391 0.027694 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.406532e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1922.1778486788 254 596 254 82 82 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 0 294.1555999999998 AuxInfo=1/0/N:16,17,22,14,11,18,15,19,10,12,21,20,13,9,7,8,6,5,4,3,2,1/E:(1,2)/CRV:6.3,7.3,8.3,11.3,12.3,16.2,17.1,18.1/rA:39OOOOO1O1NN2NCCCCCC3CCC3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;;s1;s2s10;s3s10;s1s2;s3s11;s7s12;s13;s13;s15;s8s18;s4s5s18;s6s9s19;s4;s10;s11;s12;s14;s14;s16;s16;s16;s17;s17;s17;s7;s9;s9;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.355476 0.000000 3.308049 3.237981 0.000000 4.142305 5.549463 5.125705 0.000000 4.824058 6.746762 5.564120 2.332081 0.000000 7.158452 8.405745 6.758871 3.534613 3.309370 0.000000 4.975482 5.487390 2.708841 4.403688 4.501173 4.563682 0.000000 6.076423 6.700545 4.078849 4.541891 4.501606 3.647827 1.376998 0.000000 8.183939 9.075167 6.780878 5.290682 4.988908 2.339744 4.125296 2.785374 0.000000 1.465124 2.420896 2.440527 3.376098 4.360322 6.119087 3.733593 4.801363 6.962896 0.000000 2.417051 1.470561 2.423011 4.501517 5.811378 7.088092 4.206617 5.340403 7.665845 1.570420 0.000000 2.524435 3.432566 1.488995 3.814348 4.128307 5.708054 2.508809 3.723406 6.145881 1.559363 2.483574 0.000000 1.490957 1.490756 3.484756 5.503703 6.289641 8.476540 5.745025 6.980381 9.310542 2.408311 2.417413 3.329233 0.000000 3.482857 2.522524 1.488568 5.225697 6.239300 7.134117 3.416834 4.646525 7.231257 2.469404 1.539431 2.379197 3.393254 0.000000 3.774233 4.684437 2.439031 3.278310 3.476422 4.345191 1.385486 2.311890 4.632822 2.581825 3.449663 1.514094 4.754588 3.155226 0.000000 2.495309 2.490545 3.308358 6.470429 6.838861 9.083843 5.814382 7.142486 9.654758 3.259728 3.289323 3.512833 1.535594 3.642337 5.026176 0.000000 2.438261 2.443347 5.006593 6.235619 7.113610 9.486879 7.181712 8.362477 10.549505 3.612889 3.609004 4.742958 1.525722 4.784786 6.102008 2.569074 0.000000 4.424760 5.638839 3.822592 2.385288 2.439357 3.017177 2.226035 2.321034 3.782031 3.319399 4.378444 2.692769 5.643194 4.370672 1.406293 6.112406 6.822090 0.000000 5.781457 6.755223 4.563207 3.450685 3.340452 2.413135 2.161017 1.371580 2.415128 4.577913 5.397853 3.762609 6.906366 5.087005 2.257300 7.272111 8.155263 1.433434 0.000000 4.299177 5.925997 4.779931 1.398913 1.248586 2.991763 3.686548 3.752092 4.557742 3.530925 4.843623 3.396824 5.712080 5.258176 2.611216 6.379264 6.634120 1.492678 2.606619 0.000000 7.018634 8.077920 6.049014 3.937138 3.696919 1.269392 3.598438 2.500079 1.379727 5.858595 6.704557 5.193795 8.229075 6.490432 3.712961 8.684163 9.389986 2.615832 1.492488 3.207564 0.000000 4.781515 6.377483 6.414641 1.486688 2.732773 4.235395 5.853644 5.942448 6.324383 4.395090 5.554186 5.045003 6.163992 6.494166 4.682537 7.243966 6.584903 3.750865 4.752706 2.433255 4.962530 0.000000 2.075754 3.204665 3.323261 2.363586 3.743694 5.393962 3.906581 4.716739 6.518489 1.100265 2.253134 2.220677 3.244940 3.241639 2.653953 4.274221 4.172987 2.909155 4.215349 2.815680 5.316266 3.362208 0.000000 3.146762 2.077529 3.339046 4.417951 6.103421 7.044139 4.652243 5.606559 7.705769 2.248443 1.102164 3.308147 3.216567 2.205044 3.943906 4.288532 4.111463 4.641844 5.575828 5.030059 6.745088 5.409189 2.454733 0.000000 2.546678 3.919065 2.091998 4.262785 4.037686 6.096091 3.119614 4.271582 6.591750 2.192322 3.303844 1.104221 3.391640 3.263168 2.170151 3.272387 4.733703 3.150549 4.249840 3.628112 5.631078 5.322918 2.855733 4.223830 0.000000 4.101541 2.626942 2.096781 6.301173 7.285892 8.202049 4.276857 5.522648 8.169983 3.364256 2.208639 3.290353 3.610473 1.100049 4.169789 3.609433 4.921797 5.438277 6.095832 6.339126 7.508721 7.531829 4.223978 2.818459 4.004118 0.000000 4.281802 3.412616 2.137987 5.119554 6.279830 6.640566 3.055394 4.089200 6.564938 3.028581 2.189538 2.844410 4.384942 1.109680 3.077566 4.739313 5.721623 4.150813 4.615833 5.190277 5.933232 6.476715 3.504224 2.392850 3.866768 1.813548 0.000000 3.446524 2.774876 3.988383 7.450946 7.928722 10.087207 6.632370 7.988604 10.575434 4.161779 3.844073 4.459344 2.172330 4.100382 5.958383 1.103979 2.809503 7.104055 8.214899 7.427389 9.648412 8.220347 5.179560 4.755984 4.304359 3.773137 5.205862 0.000000 2.761935 2.725337 2.384621 6.281021 6.546540 8.553221 4.936292 6.292860 8.899738 3.058511 3.080392 2.859130 2.187070 2.990416 4.323222 1.102922 3.519100 5.538887 6.570617 6.034299 8.027009 7.237233 4.144242 4.166464 2.656656 2.977097 4.060114 1.793098 0.000000 2.754104 3.442665 3.986054 6.692595 6.748366 9.288171 6.269146 7.551139 9.961100 3.778468 4.166793 3.928234 2.172987 4.567421 5.400412 1.103966 2.834686 6.376128 7.584459 6.487771 8.953156 7.332469 4.696286 5.161874 3.388114 4.634063 5.634770 1.793551 1.798207 0.000000 3.404830 2.715219 5.494942 7.233582 8.168903 10.446806 7.868478 9.102818 11.399841 4.439255 4.107907 5.491812 2.167214 5.142815 6.896961 2.829990 1.103151 7.724688 9.008694 7.644484 10.287746 7.626812 5.083342 4.570800 5.518116 5.046958 6.109615 2.621106 3.824365 3.209240 0.000000 2.719609 3.409612 5.524657 6.486925 7.062371 9.721198 7.606022 8.765370 10.878896 4.114083 4.441362 5.103771 2.168068 5.554702 6.460566 2.823279 1.103185 7.102052 8.481572 6.772778 9.683708 6.691732 4.624540 5.023409 4.865368 5.746094 6.516068 3.158874 3.835834 2.641335 1.793721 0.000000 2.641369 2.656417 5.423730 5.830705 6.983454 9.230319 7.354714 8.436805 10.448817 3.643185 3.628274 5.010087 2.163096 5.017375 6.213275 3.510598 1.101432 6.765864 8.108219 6.445378 9.243299 6.041941 3.936179 3.849415 5.152438 5.275543 5.813625 3.813178 4.336177 3.827061 1.795496 1.795819 0.000000 5.245199 5.434814 2.395889 5.303321 5.428725 5.546834 1.020540 2.098639 4.871005 4.062819 4.257038 2.762790 5.773411 3.147400 2.140042 5.645111 7.270772 3.213463 3.137448 4.639638 4.520330 6.756943 4.459707 4.792168 3.337155 3.800644 2.824198 6.346041 4.665716 6.173333 7.841171 7.741489 7.550464 0.000000 8.253907 8.978823 6.455367 5.799958 5.517158 3.241765 3.750644 2.378422 1.020482 6.991340 7.571280 6.026353 9.270220 6.939801 4.541993 9.490778 10.593085 3.983275 2.551738 5.017805 2.086634 6.968693 6.693027 7.673595 6.488241 7.798386 6.244054 10.359601 8.654134 9.842096 11.382845 10.960610 10.572471 4.331259 0.000000 9.068842 10.001102 7.787719 5.906471 5.571452 2.589755 5.141841 3.801315 1.018211 7.866578 8.585961 7.114260 10.235433 8.203191 5.603058 10.624536 11.433063 4.654883 3.356217 5.243683 2.075080 6.787386 7.349153 8.567005 7.544594 9.148972 7.509873 11.557429 9.891512 10.911630 12.304917 11.747528 11.284391 5.882780 1.773388 0.000000 5.021540 6.320637 6.788022 2.061520 3.798360 4.889370 6.403215 6.527334 6.931907 4.634139 5.555529 5.529193 6.268448 6.628974 5.260056 7.506417 6.546073 4.444004 5.406955 3.314318 5.610883 1.098808 3.557629 5.214223 5.939206 7.623865 6.572047 8.402930 7.578190 7.692947 7.529644 6.758600 5.849077 7.260308 7.566859 7.369886 0.000000 5.777417 7.418057 7.173990 2.123996 2.719430 3.747497 6.249419 6.109925 6.008221 5.333384 6.520020 5.784481 7.195058 7.339313 5.199395 8.201475 7.653178 4.051482 4.806772 2.698133 4.693009 1.102177 4.317811 6.374015 6.018341 8.406373 7.234419 9.207483 8.131138 8.244937 8.705768 7.713254 7.132006 7.215581 6.770509 6.328472 1.817357 0.000000 4.379496 6.244605 6.437047 2.136999 2.705005 4.984908 6.187080 6.434495 7.027173 4.324678 5.622283 5.013223 5.785183 6.643675 4.905506 6.815564 6.078969 4.133737 5.296666 2.737876 5.649405 1.102848 3.425419 5.633852 5.087005 7.635580 6.804336 7.807441 6.916602 6.760947 7.157785 6.024403 5.595494 7.041068 7.625985 7.536570 1.818685 1.801472 0.000000 C13H17N3O6 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 0 294.1555999999998 AuxInfo=1/0/N:16,17,22,14,11,18,15,19,10,12,21,20,13,9,7,8,6,5,4,3,2,1/E:(1,2)/CRV:6.3,7.3,8.3,11.3,12.3,16.2,17.1,18.1/rA:39OOOOO1O1NN2NCCCCCC3CCC3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;;s1;s2s10;s3s10;s1s2;s3s11;s7s12;s13;s13;s15;s8s18;s4s5s18;s6s9s19;s4;s10;s11;s12;s14;s14;s16;s16;s16;s17;s17;s17;s7;s9;s9;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5279410 0.1723150 0.1424253 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= 13861 NPrTT= 71389 LenC2= 11993 LenP2D= 38076. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 8.41D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 246 246 246 246 246 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1119.39361899340 -1118.62658120753 0.767037785869 -1119.37574322278 -0.749162015245 -1119.65091182151 -0.275168598735 -1119.75194105278 -0.101029231265 -1119.79831878307 -0.046377730289 -1119.80334819858 -0.005029415511 -1119.80404369624 -0.000695497659 -1119.80415186189 -0.000108165658 -1119.80415838611 -0.000006524212 -1119.80408044087 0.000077945237 -1119.80407942684 0.000001014030 -1119.80408114741 -0.000001720575 -1119.80408120936 -0.000000061943 -1119.80408125445 -0.000000045091 -1119.80408125929 -0.000000004839 -1119.80408125965 -0.000000000362 -1119.80408125965 -0.000000000004 -1119.80408125965 0.000000000006 -1119.80408126 19 1.114806967088e+03 -6.464917240639e+03 2.308128343612e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=532916509. IVT= 215644 IEndB= 215644 NGot= 939524096 MDV= 414898148 LenX= 414898148 LenY= 414833191 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 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= 939523448 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=532712458. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.41D-14 1.00D-09 XBig12= 2.85D+02 6.70D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.41D-14 1.00D-09 XBig12= 2.11D+02 3.93D+00. 117 vectors produced by pass 2 Test12= 1.41D-14 1.00D-09 XBig12= 7.89D-01 8.50D-02. 117 vectors produced by pass 3 Test12= 1.41D-14 1.00D-09 XBig12= 5.40D-04 1.73D-03. 91 vectors produced by pass 4 Test12= 1.41D-14 1.00D-09 XBig12= 1.03D-07 2.41D-05. 10 vectors produced by pass 5 Test12= 1.41D-14 1.00D-09 XBig12= 9.07D-12 2.61D-07. 3 vectors produced by pass 6 Test12= 1.41D-14 1.00D-09 XBig12= 1.84D-15 5.09D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 572 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 176.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 222.785 -7.794 181.456 -6.387 1.356 124.986 326.963 0.050 351.469 -4.994 11.093 233.658 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3871.100S 2018-04-25T07:06:52.000+02:00 -18.81074 -18.79772 -18.78179 -18.77979 -18.76384 -18.73590 -14.09489 -14.05089 -14.02026 -10.03883 -10.01383 -10.01233 -9.98763 -9.97882 -9.97735 -9.97465 -9.96647 -9.95349 -9.94740 -9.93862 -9.89199 -9.88976 -1.01031 -0.99976 -0.99115 -0.96356 -0.94605 -0.93289 -0.91107 -0.83170 -0.78198 -0.76087 -0.74678 -0.69576 -0.68155 -0.66508 -0.63519 -0.62013 -0.60131 -0.57786 -0.56560 -0.53484 -0.52924 -0.51567 -0.49833 -0.48795 -0.47229 -0.46219 -0.45418 -0.44623 -0.43542 -0.42664 -0.42027 -0.41699 -0.40686 -0.40410 -0.40312 -0.39192 -0.38834 -0.37494 -0.36746 -0.35778 -0.35261 -0.35058 -0.34598 -0.34254 -0.34061 -0.32489 -0.31304 -0.30985 -0.30392 -0.28809 -0.27271 -0.25933 -0.25675 -0.24963 -0.24593 -0.23347 -0.22893 -0.22505 -0.21773 -0.20856 -0.07337 -0.05503 -0.03799 0.01281 0.02880 0.04068 0.04332 0.05834 0.06616 0.06861 0.07078 0.08839 0.09360 0.09593 0.10403 0.11252 0.11394 0.11649 0.12172 0.12454 0.13149 0.13907 0.14767 0.15253 0.16165 0.16611 0.17260 0.17507 0.18510 0.18701 0.18899 0.19041 0.19467 0.19843 0.20808 0.21126 0.21597 0.22436 0.23591 0.24117 0.24680 0.25715 0.26310 0.26752 0.27128 0.27552 0.28364 0.28805 0.29333 0.29487 0.29755 0.30787 0.31604 0.32214 0.32804 0.33442 0.33809 0.34318 0.34545 0.36189 0.36884 0.37096 0.38491 0.39158 0.39534 0.39707 0.40561 0.41668 0.42828 0.43065 0.43672 0.44365 0.45729 0.47116 0.48577 0.48733 0.49851 0.50830 0.51406 0.52438 0.52900 0.53530 0.54462 0.55919 0.57926 0.59613 0.61742 0.63213 0.65102 0.66043 0.66175 0.69227 0.69582 0.72557 0.74984 0.76385 0.78692 0.79160 0.79761 0.81305 0.82437 0.83011 0.83912 0.86193 0.86717 0.87810 0.89731 0.90200 0.92356 0.93683 0.95294 0.95820 0.96297 0.97267 0.97956 0.99570 1.00747 1.01794 1.02402 1.04854 1.05483 1.06855 1.07300 1.07584 1.08808 1.09083 1.10804 1.11860 1.13396 1.13653 1.15811 1.17149 1.19052 1.21846 1.22607 1.24825 1.27977 1.29101 1.36713 1.38610 1.38757 1.42355 1.47239 1.53430 1.66630 1.70005 1.70409 1.73433 1.80010 1.81759 22.31083 22.43022 22.48503 22.50394 22.51444 22.54318 22.56950 22.59829 22.62599 22.62911 22.63827 22.65353 22.76463 31.42008 31.45481 31.53231 41.49286 41.50804 41.54359 41.55302 41.55802 41.56378 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 O O N N N 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 -0.275103 -0.274003 -0.283435 -0.272966 -0.201184 -0.263759 -0.428653 -0.062970 -0.625199 -0.197144 -0.123563 -0.175141 0.342188 -0.352635 0.352662 -0.688817 -0.694518 0.001416 -0.068346 0.133729 0.178499 -0.501967 0.303857 0.250577 0.285183 0.257745 0.214672 0.218794 0.271338 0.220436 0.220329 0.220937 0.240914 0.358822 0.349206 0.334537 0.229686 0.260780 0.243095 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O O O O O O N N N C C C C C C C C C C C C C -0.275103 -0.274003 -0.283435 -0.272966 -0.201184 -0.263759 -0.069831 -0.062970 0.058545 0.106712 0.127015 0.110043 0.342188 0.119781 0.352662 0.021752 -0.012339 0.001416 -0.068346 0.133729 0.178499 0.231595 0.00000 -9.52037332e-01 -1.22043718e+00 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