Gaussian 09 GINC-KIMIK2026 CBGUSER 000149178 EM64L-G09RevD.01 31-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 220.18459999999993 0 1 AuxInfo=1/0/N:18,15,16,9,11,12,8,14,17,13,10,7,4,3,6,5,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3/rA:36NNCCCCC3C3C3C3C3C3CC3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s1s4;s5;s3;s4;s7;s6;s8s10;s2s10;s7;s9;s11s15;s2s14;s2;s3;s4;s5;s6;s1;s8;s9;s11;s12;s13;s13;s14;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12407.inp" -scrdir="/scratch/" chk=000149178.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000149178 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 1 2 2 2 3 3 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 13 13 14 14 15 15 16 17 18 18 18 5 6 23 13 17 18 4 5 8 19 6 9 20 7 21 11 22 10 14 12 24 15 25 12 13 16 26 27 28 29 17 30 16 31 32 33 34 35 36 1.4732 1.4737 1.0215 1.4719 1.3821 1.4555 1.5418 1.5423 1.5054 1.0993 1.5476 1.5077 1.1 1.5182 1.0987 1.5054 1.0983 1.3526 1.4513 1.3404 1.0859 1.3396 1.0864 1.452 1.517 1.3398 1.0868 1.0853 1.097 1.0972 1.3387 1.0838 1.4398 1.0846 1.0846 1.0842 1.0953 1.0955 1.0948 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 6 13 13 17 4 4 4 5 5 8 3 3 3 6 6 9 1 1 1 3 3 7 1 1 1 4 4 11 5 5 10 3 3 12 4 4 15 7 7 12 6 6 16 8 8 10 2 2 2 10 10 28 7 7 17 9 9 16 11 11 15 2 2 14 2 2 2 34 34 35 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 6 23 23 17 18 18 5 8 19 8 19 19 6 9 20 9 20 20 3 7 21 7 21 21 4 11 22 11 22 22 10 14 14 12 24 24 15 25 25 12 13 13 16 26 26 10 27 27 10 28 29 28 29 29 17 30 30 16 31 31 15 32 32 14 33 33 34 35 36 35 36 36 107.1683 107.6064 108.617 121.1636 116.515 121.9968 104.4958 111.4875 110.484 113.5082 108.231 108.5546 104.7982 112.3708 109.919 115.4432 107.4781 106.708 102.9322 115.4524 108.1646 114.0131 109.4576 106.6451 106.321 111.8152 107.522 115.5915 108.1664 107.1235 121.275 119.1613 119.5061 121.8253 118.3829 119.7801 122.6878 118.0755 119.229 120.5034 123.1851 116.2921 122.7024 118.0872 119.2085 121.6523 119.945 118.3919 112.4253 108.7836 108.8546 109.1847 109.369 108.129 119.4708 119.982 120.5448 121.7047 120.5454 117.749 121.6799 120.5519 117.7654 124.0216 114.5349 121.4429 111.2639 111.0443 110.0802 107.4496 108.3053 108.5931 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 23 23 23 5 5 5 23 23 23 17 17 17 18 18 18 13 13 18 18 13 13 13 17 17 17 5 5 5 8 8 8 19 19 19 4 4 4 8 8 8 19 19 19 4 4 5 5 19 19 3 3 3 9 9 9 20 20 20 3 3 6 6 20 20 1 1 3 3 21 21 1 1 4 4 22 22 5 5 14 14 5 5 10 10 3 3 24 24 4 4 25 25 7 7 13 13 7 7 7 12 12 12 6 6 26 26 7 7 30 30 9 9 31 31 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 5 5 5 5 5 5 6 6 6 6 6 6 13 13 13 13 13 13 17 17 17 17 18 18 18 18 18 18 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 7 7 7 7 7 7 11 11 11 11 11 11 10 10 10 10 14 14 14 14 12 12 12 12 15 15 15 15 12 12 12 12 13 13 13 13 13 13 16 16 16 16 17 17 17 17 16 16 16 16 3 7 21 3 7 21 4 11 22 4 11 22 10 28 29 10 28 29 14 33 14 33 34 35 36 34 35 36 6 9 20 6 9 20 6 9 20 1 7 21 1 7 21 1 7 21 12 24 12 24 12 24 1 11 22 1 11 22 1 11 22 15 25 15 25 15 25 10 14 10 14 10 14 16 26 16 26 16 26 12 13 12 13 17 30 17 30 10 27 10 27 16 31 16 31 8 27 8 27 2 28 29 2 28 29 15 32 15 32 2 33 2 33 11 32 11 32 38.1521 -86.7173 153.9401 -78.5012 156.6294 37.2868 -26.7792 -153.7938 88.8868 89.2058 -37.8088 -155.1282 -5.095 -126.1495 116.2411 -178.6786 60.2668 -57.3426 4.1412 -175.5831 177.3697 -2.3547 -27.3528 -146.9893 92.7198 159.1214 39.4849 -80.806 18.3369 144.4405 -96.8861 141.3305 -92.5659 26.1075 -97.8646 28.239 146.9124 -34.3406 91.4639 -149.1977 -156.0119 -30.2074 89.1309 83.4158 -150.7797 -31.4413 -96.6876 82.0638 20.9959 -160.2526 141.3854 -39.8632 4.2697 128.9907 -110.9603 -119.8983 4.8226 124.8716 121.1816 -114.0975 5.9515 -123.8639 57.1533 -3.7528 177.2645 115.5922 -63.3905 139.8319 -42.9413 20.9258 -161.8475 -99.9923 77.2344 119.0289 -61.4723 -2.7964 176.7024 -123.4123 56.0864 0.5683 178.9034 -176.6491 1.6861 179.5851 -0.9841 -3.1384 176.2924 0.5556 179.3408 -178.1788 0.6064 0.1712 -179.4742 179.1427 -0.5027 -12.5402 168.6564 169.014 -9.7895 2.2691 123.0934 -118.7725 -179.3309 -58.5065 59.6275 -0.8495 179.7678 179.6572 0.2744 0.2306 179.9366 -179.197 0.5091 2.3524 -178.2483 -177.9926 1.4066 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 216 216 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 36 36 36 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= 10440 NPrTT= 53082 LenC2= 9538 LenP2D= 31715. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 6.49D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00131 0.00190 0.00446 0.00560 0.00730 0.01093 0.01249 0.01355 0.01425 0.01517 0.01610 0.01669 0.01873 0.02050 0.02092 0.02143 0.02214 0.02272 0.02319 0.02470 0.02489 0.03068 0.03811 0.04449 0.04486 0.04628 0.04785 0.04860 0.05174 0.05389 0.05802 0.05971 0.06771 0.06930 0.07165 0.07333 0.07442 0.07780 0.08687 0.10126 0.10824 0.11352 0.15237 0.15709 0.15939 0.15986 0.15999 0.16000 0.16001 0.16031 0.16050 0.16194 0.16351 0.16531 0.18127 0.19425 0.19909 0.21314 0.21996 0.22761 0.23438 0.23533 0.24112 0.25230 0.25687 0.26933 0.29707 0.29839 0.30574 0.30861 0.31282 0.32513 0.33403 0.33685 0.33716 0.33767 0.33807 0.33880 0.34021 0.34105 0.34186 0.34336 0.34437 0.35189 0.35237 0.35320 0.35387 0.35445 0.35479 0.35504 0.35583 0.37051 0.37519 0.38816 0.39204 0.44103 0.45183 0.49675 0.54369 0.54803 0.55395 0.57277 RFO step: Lambda=-3.98008641D-07. 1 2 3 0.00099161 0.00000128 0.00000000 0.00000419 0.00000402 0.00000402 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 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 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 2.82535 2.86182 1.95387 2.80485 2.61969 2.76355 3.01906 2.94794 2.85425 2.09238 2.99576 2.85305 2.09251 2.89499 2.09621 2.85779 2.09370 2.62514 2.73496 2.59594 2.07176 2.58354 2.07666 2.75766 2.88728 2.58297 2.07432 2.07673 2.11947 2.09924 2.61490 2.06192 2.78002 2.07275 2.07372 2.07008 2.10225 2.08387 2.09291 1.83432 1.91718 1.90836 2.09263 2.02353 2.12944 1.78569 1.98176 1.87357 1.99567 1.88612 1.93143 1.82051 1.94560 1.85957 2.01977 1.90497 1.90573 1.83931 1.95138 1.88492 1.95576 1.94265 1.88904 1.87092 1.92311 1.84775 2.02167 1.88282 1.90924 2.08729 2.08243 2.10541 2.08669 2.08307 2.11237 2.14473 2.04005 2.09827 2.11686 2.09052 2.07495 2.13765 2.03493 2.11055 2.12386 2.09458 2.06447 1.95034 1.91071 1.88826 1.93599 1.92432 1.85101 2.07520 2.08749 2.11734 2.11637 2.09910 2.06770 2.12509 2.09290 2.06517 2.13521 2.01829 2.12824 1.94912 1.92329 1.92917 1.89193 1.88077 1.88780 0.69127 -1.43764 2.76915 -1.35986 2.79442 0.71802 -0.43916 -2.65317 1.56735 1.61796 -0.59606 -2.65872 0.51614 -1.63569 2.63777 -2.91066 1.22070 -0.78902 -0.29001 2.90835 -3.12862 0.06974 -1.03207 -3.13587 1.06161 1.81777 -0.28603 -2.37174 0.36970 2.56129 -1.64433 2.52927 -1.56232 0.51523 -1.61341 0.57818 2.65574 -0.65608 1.47000 -2.69508 -2.80630 -0.68023 1.43788 1.31775 -2.83936 -0.72125 -1.56408 1.52859 0.47624 -2.71428 2.61085 -0.57967 0.02847 2.18301 -1.95446 -2.11543 0.03911 2.18482 2.01040 -2.11825 0.02746 -2.08158 1.04300 -0.00520 3.11937 2.15176 -1.00685 2.55252 -0.72425 0.49197 -2.78481 -1.65671 1.34970 2.07908 -1.05170 -0.04790 3.10450 -2.17965 0.97275 -0.06269 3.12385 -3.06729 0.11926 -2.85523 0.20222 0.14975 -3.07599 -0.03023 3.08550 -3.12205 -0.00633 -0.02437 3.12479 3.13479 0.00077 -0.19698 2.97005 2.90005 -0.21611 -0.43168 1.70576 -2.53235 2.75379 -1.39196 0.65312 0.02065 -3.12919 -3.13220 0.00114 -0.06712 3.01416 -3.12307 -0.04179 0.01781 -3.11566 -3.13122 0.01849 0.00000 0.00003 0.00000 -0.00002 -0.00016 -0.00007 -0.00004 0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00008 0.00012 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00006 0.00000 0.00000 0.00000 0.00010 0.00000 0.00007 0.00000 0.00001 0.00000 0.00000 0.00000 0.00005 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00014 -0.00016 0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00007 -0.00005 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00003 0.00008 -0.00012 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00008 0.00005 0.00005 0.00002 0.00002 -0.00005 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00007 0.00002 0.00005 -0.00004 0.00003 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 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0.00010 0.00004 0.00007 0.00015 0.00009 0.00005 0.00013 0.00007 0.00020 0.00009 0.00041 0.00021 0.00010 0.00042 0.00037 0.00027 0.00058 -0.00035 0.00004 -0.00028 0.00010 -0.00046 -0.00008 -0.00021 -0.00033 -0.00023 -0.00035 -0.00046 -0.00037 -0.00018 -0.00029 -0.00020 0.00003 0.00001 0.00018 0.00017 0.00002 0.00001 -0.00017 -0.00010 -0.00015 -0.00007 -0.00032 -0.00025 0.00038 0.00033 0.00044 0.00039 0.00026 0.00021 0.00036 -0.00006 0.00027 -0.00014 0.00006 -0.00022 0.00015 -0.00012 0.00048 0.00052 0.00009 0.00014 0.00017 0.00009 0.00019 0.00010 -0.00054 -0.00059 -0.00012 -0.00017 0.00034 0.00073 0.00043 -0.00006 0.00032 0.00002 -0.00010 -0.00005 -0.00005 0.00001 -0.00033 -0.00043 -0.00006 -0.00016 -0.00023 -0.00029 -0.00014 -0.00020 -0.00003 0.00008 0.00000 -0.00018 -0.00036 -0.00010 -0.00024 0.00005 0.00010 0.00001 0.00005 -0.00003 0.00002 -0.00002 0.00001 0.00001 -0.00001 -0.00017 0.00038 0.00003 0.00000 0.00000 -0.00001 0.00002 -0.00024 -0.00001 0.00001 0.00000 0.00034 -0.00008 0.00023 -0.00003 0.00001 0.00000 0.00000 -0.00002 0.00015 0.00003 0.00005 0.00001 0.00003 -0.00007 0.00039 -0.00075 0.00001 0.00007 0.00005 0.00004 -0.00004 -0.00019 0.00006 0.00000 0.00012 -0.00008 0.00005 -0.00010 0.00000 0.00005 -0.00017 0.00008 0.00010 -0.00003 -0.00003 0.00005 -0.00002 -0.00006 -0.00005 0.00005 0.00003 -0.00019 0.00041 -0.00022 -0.00010 0.00011 0.00000 -0.00001 -0.00002 0.00003 0.00019 0.00021 -0.00043 0.00003 -0.00001 -0.00002 -0.00003 0.00002 0.00001 -0.00052 0.00032 0.00039 -0.00005 0.00032 -0.00044 -0.00008 0.00015 -0.00014 -0.00001 0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00032 0.00018 0.00013 -0.00047 0.00039 0.00010 -0.00010 -0.00006 0.00014 -0.00031 -0.00036 -0.00028 -0.00025 -0.00030 -0.00022 0.00035 0.00039 0.00040 0.00036 0.00040 0.00041 0.00111 0.00130 0.00144 -0.00017 0.00002 0.00017 -0.00041 -0.00021 0.00106 0.00127 0.00400 0.00418 0.00369 0.00276 0.00294 0.00245 0.00010 0.00023 0.00024 0.00013 0.00026 0.00028 0.00027 0.00040 0.00042 0.00008 -0.00004 -0.00003 -0.00001 -0.00013 -0.00012 0.00008 -0.00004 -0.00003 -0.00015 0.00000 -0.00005 0.00011 -0.00028 -0.00013 -0.00028 -0.00030 -0.00025 -0.00046 -0.00047 -0.00043 -0.00041 -0.00043 -0.00038 0.00004 0.00009 0.00016 0.00021 0.00007 0.00012 0.00010 0.00006 0.00008 0.00004 0.00008 0.00004 0.00051 0.00036 0.00050 0.00035 0.00044 0.00030 0.00008 0.00074 0.00007 0.00074 0.00016 -0.00070 0.00012 -0.00074 0.00015 0.00035 -0.00001 0.00019 0.00017 0.00013 0.00012 0.00008 -0.00019 -0.00039 -0.00084 -0.00104 -0.00119 -0.00118 -0.00156 -0.00055 -0.00055 -0.00092 -0.00017 -0.00014 -0.00002 0.00001 -0.00033 -0.00055 0.00053 0.00031 -0.00018 -0.00022 -0.00014 -0.00018 2.82532 2.86190 1.95387 2.80466 2.61934 2.76345 3.01882 2.94799 2.85435 2.09239 2.99581 2.85303 2.09253 2.89497 2.09622 2.85780 2.09369 2.62496 2.73534 2.59597 2.07177 2.58354 2.07666 2.75768 2.88704 2.58296 2.07433 2.07674 2.11981 2.09916 2.61514 2.06189 2.78003 2.07275 2.07371 2.07006 2.10240 2.08389 2.09296 1.83433 1.91722 1.90829 2.09302 2.02278 2.12945 1.78576 1.98181 1.87361 1.99563 1.88592 1.93150 1.82051 1.94572 1.85949 2.01982 1.90487 1.90572 1.83936 1.95120 1.88500 1.95586 1.94262 1.88902 1.87097 1.92309 1.84769 2.02162 1.88287 1.90927 2.08710 2.08283 2.10519 2.08659 2.08318 2.11236 2.14472 2.04004 2.09830 2.11705 2.09073 2.07452 2.13768 2.03492 2.11054 2.12383 2.09460 2.06448 1.94982 1.91103 1.88865 1.93594 1.92465 1.85057 2.07512 2.08764 2.11720 2.11636 2.09911 2.06770 2.12511 2.09289 2.06516 2.13489 2.01847 2.12837 1.94865 1.92368 1.92927 1.89182 1.88070 1.88794 0.69096 -1.43800 2.76887 -1.36011 2.79412 0.71780 -0.43881 -2.65278 1.56775 1.61831 -0.59566 -2.65832 0.51725 -1.63439 2.63922 -2.91082 1.22072 -0.78886 -0.29043 2.90814 -3.12756 0.07100 -1.02807 -3.13169 1.06530 1.82053 -0.28309 -2.36929 0.36980 2.56152 -1.64409 2.52940 -1.56206 0.51551 -1.61313 0.57859 2.65616 -0.65600 1.46995 -2.69511 -2.80631 -0.68036 1.43776 1.31783 -2.83940 -0.72128 -1.56424 1.52859 0.47619 -2.71417 2.61056 -0.57980 0.02820 2.18272 -1.95471 -2.11589 0.03863 2.18439 2.00999 -2.11868 0.02708 -2.08153 1.04309 -0.00504 3.11959 2.15183 -1.00674 2.55262 -0.72420 0.49205 -2.78477 -1.65663 1.34974 2.07959 -1.05134 -0.04740 3.10485 -2.17921 0.97304 -0.06262 3.12460 -3.06722 0.11999 -2.85507 0.20152 0.14987 -3.07673 -0.03008 3.08585 -3.12207 -0.00614 -0.02420 3.12493 3.13491 0.00085 -0.19717 2.96966 2.89921 -0.21714 -0.43287 1.70458 -2.53391 2.75323 -1.39250 0.65220 0.02048 -3.12933 -3.13222 0.00115 -0.06745 3.01362 -3.12255 -0.04148 0.01763 -3.11587 -3.13137 0.01832 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000164 0.000029 0.007967 0.000992 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.846826e-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 1 1 1 2 2 2 3 3 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 13 13 14 14 15 15 16 17 18 18 18 5 6 23 13 17 18 4 5 8 19 6 9 20 7 21 11 22 10 14 12 24 15 25 12 13 16 26 27 28 29 17 30 16 31 32 33 34 35 36 1.4951 1.5144 1.0339 1.4843 1.3863 1.4624 1.5976 1.56 1.5104 1.1072 1.5853 1.5098 1.1073 1.532 1.1093 1.5123 1.1079 1.3892 1.4473 1.3737 1.0963 1.3672 1.0989 1.4593 1.5279 1.3668 1.0977 1.099 1.1216 1.1109 1.3837 1.0911 1.4711 1.0969 1.0974 1.0954 1.1125 1.1027 1.1075 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-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 = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 5 5 6 13 13 17 4 4 4 5 5 8 3 3 3 6 6 9 1 1 1 3 3 7 1 1 1 4 4 11 5 5 10 3 3 12 4 4 15 7 7 12 6 6 16 8 8 10 2 2 2 10 10 28 7 7 17 9 9 16 11 11 15 2 2 14 2 2 2 34 34 35 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 6 23 23 17 18 18 5 8 19 8 19 19 6 9 20 9 20 20 3 7 21 7 21 21 4 11 22 11 22 22 10 14 14 12 24 24 15 25 25 12 13 13 16 26 26 10 27 27 10 28 29 28 29 29 17 30 30 16 31 31 15 32 32 14 33 33 34 35 36 35 36 36 105.0987 109.8466 109.3411 119.8988 115.9399 122.0077 102.3123 113.5465 107.3476 114.3433 108.0666 110.6629 104.3077 111.4747 106.5452 115.7242 109.1465 109.19 105.3845 111.8057 107.998 112.057 111.3057 108.2341 107.1959 110.1861 105.8684 115.8332 107.8778 109.3916 119.5929 119.3142 120.6312 119.5588 119.3509 121.0297 122.8842 116.8865 120.2222 121.2872 119.7779 118.8859 122.4785 116.5927 120.9259 121.6882 120.0104 118.2853 111.7461 109.4755 108.1891 110.9241 110.2557 106.055 118.9002 119.6045 121.3145 121.2588 120.2693 118.4705 121.7587 119.9144 118.3253 122.3385 115.6394 121.9392 111.6762 110.1964 110.5331 108.3994 107.76 108.1633 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 = 0.0001|-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 = -0.0001|-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 = -0.0001|-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 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 6 6 6 23 23 23 5 5 5 23 23 23 17 17 17 18 18 18 13 13 18 18 13 13 13 17 17 17 5 5 5 8 8 8 19 19 19 4 4 4 8 8 8 19 19 19 4 4 5 5 19 19 3 3 3 9 9 9 20 20 20 3 3 6 6 20 20 1 1 3 3 21 21 1 1 4 4 22 22 5 5 14 14 5 5 10 10 3 3 24 24 4 4 25 25 7 7 13 13 7 7 7 12 12 12 6 6 26 26 7 7 30 30 9 9 31 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 5 5 5 5 5 5 6 6 6 6 6 6 13 13 13 13 13 13 17 17 17 17 18 18 18 18 18 18 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 7 7 7 7 7 7 11 11 11 11 11 11 10 10 10 10 14 14 14 14 12 12 12 12 15 15 15 15 12 12 12 12 13 13 13 13 13 13 16 16 16 16 17 17 17 17 16 16 16 3 7 21 3 7 21 4 11 22 4 11 22 10 28 29 10 28 29 14 33 14 33 34 35 36 34 35 36 6 9 20 6 9 20 6 9 20 1 7 21 1 7 21 1 7 21 12 24 12 24 12 24 1 11 22 1 11 22 1 11 22 15 25 15 25 15 25 10 14 10 14 10 14 16 26 16 26 16 26 12 13 12 13 17 30 17 30 10 27 10 27 16 31 16 31 8 27 8 27 2 28 29 2 28 29 15 32 15 32 2 33 2 33 11 32 11 39.607 -82.3705 158.6606 -77.914 160.1084 41.1396 -25.1618 -152.0154 89.8025 92.7021 -34.1515 -152.3336 29.5726 -93.7181 151.1333 -166.7684 69.9409 -45.2077 -16.6165 166.636 -179.2569 3.9955 -59.1332 -179.672 60.8256 104.1504 -16.3884 -135.8908 21.1824 146.7513 -94.2134 144.9165 -89.5146 29.5207 -92.4414 33.1275 152.1628 -37.5905 84.2245 -154.4166 -160.7893 -38.9743 82.3846 75.5018 -162.6832 -41.3244 -89.6154 87.5815 27.2865 -155.5166 149.5904 -33.2126 1.6314 125.0773 -111.9823 -121.2052 2.2406 125.181 115.1874 -121.3668 1.5736 -119.2655 59.7593 -0.2979 178.7268 123.2867 -57.6885 146.2487 -41.4966 28.1875 -159.5577 -94.9224 77.3323 119.1228 -60.2582 -2.7444 177.8746 -124.8847 55.7343 -3.5921 178.9836 -175.7428 6.8329 -163.5924 11.5866 8.58 -176.241 -1.7318 176.7862 -178.8805 -0.3625 -1.3964 179.0375 179.6102 0.0442 -11.2861 170.1712 166.1607 -12.382 -24.7334 97.7328 -145.0928 157.7805 -79.7534 37.4211 1.1833 -179.2892 -179.462 0.0655 -3.8455 172.6989 -178.939 -2.3945 1.0206 -178.5141 -179.4057 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 220.18459999999993 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0.24363 0.51914 0.24238 0.52269 0.25379 0.52257 0.25474 0.52283 0.26406 0.51479 0.22328 0.52202 0.25313 0.52206 0.25171 0.52290 0.24372 0.51541 0.25693 0.51531 0.25106 0.51690 0.24905 -1.6869 0.9043 0.5834 2.0009 -86.5522 -103.6780 -107.0005 1.4369 -6.9874 0.4648 12.5247 -4.6011 -7.9236 1.4369 -6.9874 0.4648 -44.0816 3.2679 -12.2363 3.0539 -12.7201 21.7150 -1.5620 -1.3148 4.1595 -0.5254 -4544.0080 -1117.3883 -429.1462 30.3402 -55.3323 12.2164 -1.4890 -11.2910 0.8892 -967.8145 -960.5260 -285.0074 -4.8903 6.9175 -3.4329 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220.18459999999993 AuxInfo=1/0/N:18,15,16,9,11,12,8,14,17,13,10,7,4,3,6,5,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3/rA:36NNCCCCC3C3C3C3C3C3CC3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s1s4;s5;s3;s4;s7;s6;s8s10;s2s10;s7;s9;s11s15;s2s14;s2;s3;s4;s5;s6;s1;s8;s9;s11;s12;s13;s13;s14;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.164954 0.000000 2.430313 5.213769 0.000000 2.495215 5.704143 1.597617 0.000000 1.495112 4.335222 1.559981 2.459434 0.000000 1.514410 5.628889 2.513428 1.585288 2.389220 0.000000 2.506772 2.827552 2.564246 3.183800 1.531964 3.107035 0.000000 3.790859 4.961297 1.510402 2.600324 2.580178 3.805321 2.911616 0.000000 3.634413 7.172058 2.568624 1.509770 3.747469 2.621111 4.656320 3.382481 0.000000 3.723701 2.493562 2.886537 3.583764 2.525587 4.015575 1.389162 2.474405 4.948366 0.000000 2.482134 7.061498 3.692679 2.624779 3.687957 1.512279 4.570475 5.068753 2.900056 5.526140 0.000000 4.238485 3.812901 2.493095 3.396680 2.905917 4.350001 2.482911 1.373713 4.455407 1.459289 5.782806 0.000000 4.973340 1.484262 4.389153 4.878402 3.937253 5.191700 2.524362 3.835772 6.245860 1.527882 6.689137 2.572559 0.000000 2.951698 2.426680 3.884650 4.259578 2.571495 3.691787 1.447279 4.358505 5.755716 2.464372 4.993729 3.810952 2.890562 0.000000 4.023458 8.191570 3.639424 2.527818 4.558796 2.953450 5.598384 4.670020 1.367150 6.103498 2.479761 5.749996 7.397834 6.518912 0.000000 3.551285 8.138710 4.100475 2.950419 4.534008 2.524917 5.559963 5.387653 2.473983 6.346892 1.366848 6.318747 7.587578 6.189163 1.471123 0.000000 4.331281 1.386283 5.000353 5.393492 3.817180 4.954382 2.438257 5.156671 6.902868 2.829595 6.273585 4.280986 2.485180 1.383748 7.749628 7.469749 0.000000 6.603171 1.462409 6.634351 7.099697 5.792381 7.035084 4.289431 6.246788 8.548913 3.822718 8.446771 4.993678 2.498126 3.771392 9.588207 9.537761 2.491887 0.000000 2.777832 6.181330 1.107239 2.198465 2.175052 2.999196 3.481588 2.165076 2.599350 3.886048 3.822223 3.359556 5.409103 4.719707 3.451447 3.989541 5.900703 7.605161 0.000000 3.196408 5.254750 2.187709 1.107309 2.954660 2.211506 3.147813 2.611137 2.145828 3.220781 3.350821 3.058824 4.294603 4.205320 3.251658 3.726581 5.132610 6.561351 3.042888 0.000000 2.119131 4.657913 2.218445 3.423634 1.109267 3.332820 2.154262 3.044700 4.537445 3.060579 4.445246 3.366858 4.416168 2.969053 5.279136 5.241086 4.122404 6.059664 2.421088 4.000782 0.000000 2.106779 5.102079 3.180225 2.195232 2.842325 1.107937 2.999044 4.220124 3.357758 3.855643 2.151075 4.449900 4.763924 3.304071 3.748398 3.260942 4.412188 6.427541 3.896860 2.288787 3.863256 0.000000 1.033943 6.069494 2.775447 2.965229 2.086635 2.097532 3.376923 4.233203 3.760346 4.554772 2.516482 4.892961 5.881768 3.833148 3.918624 3.378531 5.213928 7.507355 2.701292 3.874667 2.303179 2.931527 0.000000 4.679315 5.932446 2.259768 3.186652 3.556087 4.580141 4.006290 1.096329 3.512251 3.475106 5.682161 2.154461 4.715993 5.453249 4.801880 5.759696 6.221543 7.146663 2.505221 3.222124 3.902390 5.086881 4.980599 0.000000 4.512570 7.532645 2.901655 2.233300 4.328445 3.614036 5.154204 3.250883 1.098923 5.177502 3.998812 4.391714 6.442979 6.391063 2.142243 3.474682 7.447502 8.860646 2.869639 2.564915 5.043360 4.275226 4.642170 3.046787 0.000000 2.825131 7.337321 4.559593 3.613670 4.237473 2.231161 5.011834 5.965871 3.997585 6.112282 1.097682 6.565723 7.173097 5.135870 3.482168 2.148334 6.385902 8.676331 4.698968 4.259705 4.900300 2.554329 2.806010 6.658664 5.096262 0.000000 5.336828 4.121272 3.499867 4.337697 3.991902 5.391966 3.450765 2.145910 5.249798 2.203884 6.810686 1.098960 2.754143 4.659586 6.591624 7.277431 4.879712 5.059724 4.272075 3.869437 4.363147 5.434537 5.983243 2.488541 5.004089 7.618642 0.000000 5.344122 2.137990 4.759314 4.907583 4.489017 5.257499 3.122005 4.213227 6.209331 2.194614 6.701372 3.031248 1.121574 3.438701 7.344907 7.555345 3.037383 2.851863 5.842077 4.120078 5.160754 4.673251 6.313946 5.029915 6.388792 7.197831 3.127610 0.000000 5.847712 2.113393 4.945856 5.613866 4.652379 6.111798 3.372435 4.098521 6.885815 2.177998 7.621489 2.730281 1.110868 3.844402 8.116761 8.439897 3.337691 2.644249 5.892254 5.027762 4.981079 5.775891 6.689345 4.810231 6.933487 8.166498 2.491003 1.783564 0.000000 2.628331 3.416589 4.223825 4.467129 2.772926 3.536433 2.201225 5.000964 5.894150 3.442386 4.605485 4.681517 3.976723 1.091119 6.448486 5.890083 2.162111 4.653079 4.907821 4.605748 3.078436 3.199067 3.395531 6.082175 6.667626 4.541462 5.611733 4.456098 4.934036 0.000000 5.072936 9.222145 4.520633 3.523197 5.559773 4.049212 6.634908 5.414554 2.141015 7.062830 3.447338 6.570905 8.361977 7.600381 1.096854 2.214886 8.824938 10.610298 4.190020 4.167054 6.212236 4.824794 4.871605 5.355181 2.473185 4.356331 7.333188 8.284813 9.025583 7.536970 0.000000 4.435757 9.142722 5.156667 4.046812 5.531235 3.520083 6.582735 6.457995 3.442757 7.422522 2.137410 7.412698 8.648043 7.116256 2.213675 1.097363 8.403878 10.532493 4.948025 4.796484 6.165679 4.173440 4.132330 6.784220 4.348660 2.478258 8.370602 8.600213 9.519638 6.713804 2.514736 0.000000 5.032180 2.106175 5.997612 6.332057 4.714019 5.710804 3.449077 6.235132 7.838650 3.923398 6.911653 5.371692 3.444467 2.172220 8.595496 8.178506 1.095441 2.648604 6.854319 6.100434 4.932489 5.105514 5.863172 7.304631 8.445421 6.868019 5.941494 3.901607 4.204380 2.530651 9.684547 9.047703 0.000000 7.084452 2.139631 7.056560 7.319873 6.350484 7.299216 4.819653 6.621876 8.726412 4.251143 8.684235 5.350776 2.792444 4.355634 9.766543 9.741928 3.137978 1.112462 8.091226 6.642132 6.770687 6.578746 8.047801 7.485304 9.011319 8.926942 5.337313 2.696086 2.962727 5.231524 10.768804 10.728999 3.282911 0.000000 6.920884 2.113803 7.277618 7.738539 6.252056 7.474145 4.796080 7.051126 9.225199 4.597916 8.814972 5.867924 3.439066 3.977997 10.180263 9.990052 2.600799 1.102734 8.207270 7.284410 6.433808 6.841517 7.789584 8.001132 9.627952 8.916877 6.033008 3.822106 3.675933 4.670419 11.233345 10.938181 2.291219 1.796668 0.000000 7.196959 2.121654 6.947012 7.589621 6.208237 7.691174 4.771343 6.364311 8.994402 4.098328 9.150207 5.051558 2.785356 4.474005 10.112748 10.179585 3.300602 1.107520 7.868218 7.062151 6.357456 7.186845 8.049884 7.166516 9.199079 9.456039 4.923504 3.289821 2.471300 5.408191 11.101753 11.206739 3.538749 1.793268 1.789985 0.000000 1.0231863 0.2547096 0.2230010 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= 209 209 210 211 211 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 10440 NPrTT= 53082 LenC2= 9534 LenP2D= 31644. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 7.54D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 209 210 210 210 210 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -728.607472467701 -728.715067109981 -0.107594642279 -728.845627197539 -0.130560087558 -728.849455414551 -0.003828217012 -728.901341612837 -0.051886198286 -728.902263483724 -0.000921870887 -728.902567198925 -0.000303715201 -728.902685893387 -0.000118694462 -728.902687421165 -0.000001527777 -728.902705362480 -0.000017941315 -728.902705632304 -0.000000269824 -728.902705790358 -0.000000158054 -728.902706058635 -0.000000268277 -728.902706077062 -0.000000018427 -728.902706077600 -0.000000000538 -728.902706077827 -0.000000000227 -728.902706077834 -0.000000000008 -728.902706077860 -0.000000000026 -728.902706078 18 7.262651814249e+02 -4.270533001895e+03 1.527343534253e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904996. IVT= 161182 IEndB= 161182 NGot= 939524096 MDV= 664728149 LenX= 664728149 LenY= 664681052 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.63678061e-01 3.55767209e-01 2.29545855e-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 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.006885417 -0.020056641 -0.012031348 0.005294784 -0.002163477 0.005214447 -0.015618493 0.019505434 -0.001470512 0.014040665 0.005735049 0.016181921 -0.002967030 0.007752107 -0.004607546 0.004489263 -0.009489511 0.009197760 0.007292962 -0.028549519 -0.002391045 0.023605860 0.009258097 -0.009839618 -0.016375535 0.011141079 -0.000279573 -0.006839995 0.021026005 0.007643414 -0.016045688 -0.013964528 -0.003313115 -0.018640220 -0.003711988 0.006705826 0.003762621 -0.008609063 -0.006097440 0.035646511 0.001514613 -0.018117971 0.019432807 0.002999458 0.001446241 0.016535671 -0.002536537 0.000077369 -0.036376602 -0.001664682 0.015566577 0.002482639 -0.003533303 -0.003600779 0.006005515 -0.001284752 -0.001580988 -0.005529030 0.004794062 0.001632649 -0.000736693 -0.001787565 -0.007324660 -0.005627937 -0.002158248 0.003552910 0.005887506 -0.005361415 -0.007399205 0.004724726 0.006986577 -0.000610473 -0.002184524 0.008727538 -0.000435421 -0.004027418 -0.007238319 -0.000891147 -0.004684372 0.007265376 0.003828733 -0.001656831 0.006026533 0.009494082 -0.007741811 0.010913314 -0.002942996 0.003963550 -0.004212926 -0.000048477 0.007300799 0.004787187 0.000564003 0.006661558 -0.005714623 0.000532126 -0.004640920 -0.006973520 0.000327043 0.001238242 0.004706362 0.003838364 -0.000947931 -0.005960597 0.001877924 -0.010839232 0.001832426 -0.004699076 0.036376602 0.010048108 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -728.920748847726 -728.920897312304 -0.000148464578 -728.920896552678 0.000000759625 -728.920701395099 0.000195157579 -728.920699776016 0.000001619084 -728.920702150952 -0.000002374937 -728.920702263163 -0.000000112211 -728.920702319532 -0.000000056369 -728.920702322175 -0.000000002643 -728.920702322638 -0.000000000463 -728.920702322664 -0.000000000026 -728.920702322709 -0.000000000045 -728.920702323 12 7.251023203177e+02 -4.248623903240e+03 1.517087938987e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904996. IVT= 161182 IEndB= 161182 NGot= 939524096 MDV= 664728149 LenX= 664728149 LenY= 664681052 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= 23436 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -14.024794 -13.973373 -9.933786 -9.933073 -9.929260 -9.921583 -9.919024 -9.898826 -9.898571 -9.898151 -9.896020 -9.895124 -9.894483 -9.894092 -9.892416 -9.890980 -9.887021 -9.870266 -0.870282 -0.833720 -0.750657 -0.739505 -0.707519 -0.690551 -0.663431 -0.657676 -0.637205 -0.626802 -0.576556 -0.551798 -0.532548 -0.529832 -0.523594 -0.471476 -0.458792 -0.450303 -0.442770 -0.430293 -0.422310 -0.413493 -0.403688 -0.400082 -0.383365 -0.369813 -0.365676 -0.362600 -0.357881 -0.353292 -0.349182 -0.339495 -0.326590 -0.319137 -0.311116 -0.294914 -0.284192 -0.281284 -0.276062 -0.269788 -0.260756 -0.253332 -0.198490 -0.181750 -0.170027 -0.133397 -0.059697 -0.056326 0.015674 0.045792 0.058222 0.072544 0.086486 0.097383 0.101553 0.106217 0.114357 0.118763 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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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.15955 0.83069 0.84958 0.79161 0.98586 1.10394 0.90310 0.18927 0.38931 0.08214 1.15913 0.83125 0.81854 0.67191 0.95188 0.96966 1.16386 0.08073 0.09206 0.35775 1.17438 0.81398 0.72670 0.62493 0.87927 0.87091 0.86068 0.16366 0.04000 0.09322 1.17436 0.81398 0.72560 0.62286 0.88195 0.85050 0.87868 0.11352 0.00926 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2.09294222e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.1770 0.6426 0.5320 2.3314 -85.5424 -103.3121 -108.6268 1.5189 -7.2988 0.8943 13.6180 -4.1517 -9.4663 1.5189 -7.2988 0.8943 -60.7687 3.6032 -14.3479 1.2285 -13.1673 16.4335 0.1547 -1.6355 1.2885 -0.5752 -4500.2099 -1139.6423 -413.6600 34.0702 -36.7808 5.1422 1.2116 0.5527 7.0848 -968.3311 -991.9570 -295.6443 7.2272 12.6914 -5.6857 0 -728.9207023 5.414E-9 5.124E-5 10.1246549,-3.0866557,-7.0379992,1.129288,-5.4265114,0.6649102 C01 [X(C16H18N2)] -0.8564907 0.2528355 0.2092942 @ -0.000039464 -0.000022351 -0.000021568 0.000210899 -0.000158898 -0.000153199 0.000035021 -0.000028180 0.000044622 0.000006909 0.000025038 -0.000043956 -0.000011306 0.000058617 0.000006155 0.000008476 0.000015544 0.000052354 0.000082823 0.000133350 -0.000019241 0.000003676 0.000027248 0.000015822 -0.000002258 0.000002309 0.000004206 -0.000021978 -0.000217571 -0.000054059 0.000009574 0.000007955 -0.000013401 -0.000037395 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AuxInfo=1/0/N:18,15,16,9,11,12,8,14,17,13,10,7,4,3,6,5,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3/rA:36NNCCCCC3C3C3C3C3C3CC3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s1s4;s5;s3;s4;s7;s6;s8s10;s2s10;s7;s9;s11s15;s2s14;s2;s3;s4;s5;s6;s1;s8;s9;s11;s12;s13;s13;s14;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000149178 EM64L-G09RevD.01 31-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C16H18N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 220.18459999999993 0 1 AuxInfo=1/0/N:18,15,16,9,11,12,8,14,17,13,10,7,4,3,6,5,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3/rA:36NNCCCCC3C3C3C3C3C3CC3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s1s4;s5;s3;s4;s7;s6;s8s10;s2s10;s7;s9;s11s15;s2s14;s2;s3;s4;s5;s6;s1;s8;s9;s11;s12;s13;s13;s14;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13386.inp" -scrdir="/scratch/" chk=000149178-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 000149178 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000221 0.000051 0.016909 0.005164 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.267750e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1277.5129500153 216 504 216 64 64 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 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 0 220.18459999999993 AuxInfo=1/0/N:18,15,16,9,11,12,8,14,17,13,10,7,4,3,6,5,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3/rA:36NNCCCCC3C3C3C3C3C3CC3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s1s4;s5;s3;s4;s7;s6;s8s10;s2s10;s7;s9;s11s15;s2s14;s2;s3;s4;s5;s6;s1;s8;s9;s11;s12;s13;s13;s14;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.164954 0.000000 2.430313 5.213769 0.000000 2.495216 5.704143 1.597618 0.000000 1.495112 4.335222 1.559981 2.459435 0.000000 1.514409 5.628889 2.513428 1.585288 2.389220 0.000000 2.506771 2.827553 2.564246 3.183799 1.531964 3.107034 0.000000 3.790859 4.961296 1.510401 2.600324 2.580178 3.805321 2.911615 0.000000 3.634413 7.172058 2.568624 1.509770 3.747469 2.621111 4.656319 3.382481 0.000000 3.723701 2.493562 2.886537 3.583764 2.525587 4.015575 1.389162 2.474405 4.948366 0.000000 2.482135 7.061499 3.692680 2.624779 3.687958 1.512279 4.570475 5.068754 2.900055 5.526140 0.000000 4.238484 3.812901 2.493095 3.396680 2.905917 4.350001 2.482911 1.373713 4.455407 1.459289 5.782806 0.000000 4.973340 1.484262 4.389153 4.878402 3.937253 5.191700 2.524362 3.835771 6.245860 1.527882 6.689138 2.572559 0.000000 2.951698 2.426680 3.884651 4.259579 2.571495 3.691787 1.447279 4.358505 5.755716 2.464372 4.993730 3.810952 2.890562 0.000000 4.023459 8.191571 3.639425 2.527818 4.558796 2.953451 5.598383 4.670020 1.367150 6.103498 2.479761 5.749995 7.397834 6.518913 0.000000 3.551286 8.138710 4.100475 2.950419 4.534008 2.524917 5.559962 5.387653 2.473983 6.346892 1.366847 6.318747 7.587578 6.189163 1.471123 0.000000 4.331281 1.386282 5.000354 5.393492 3.817180 4.954383 2.438258 5.156671 6.902868 2.829595 6.273586 4.280986 2.485180 1.383748 7.749628 7.469750 0.000000 6.603170 1.462408 6.634350 7.099697 5.792381 7.035084 4.289431 6.246788 8.548912 3.822718 8.446771 4.993679 2.498127 3.771392 9.588207 9.537761 2.491887 0.000000 2.777832 6.181330 1.107239 2.198464 2.175052 2.999196 3.481588 2.165076 2.599350 3.886047 3.822223 3.359555 5.409102 4.719707 3.451447 3.989541 5.900703 7.605160 0.000000 3.196407 5.254750 2.187709 1.107308 2.954660 2.211506 3.147812 2.611137 2.145827 3.220782 3.350821 3.058825 4.294604 4.205321 3.251658 3.726580 5.132610 6.561351 3.042887 0.000000 2.119131 4.657913 2.218445 3.423633 1.109266 3.332820 2.154263 3.044701 4.537444 3.060579 4.445246 3.366858 4.416168 2.969053 5.279136 5.241086 4.122405 6.059664 2.421087 4.000782 0.000000 2.106778 5.102079 3.180226 2.195232 2.842325 1.107937 2.999043 4.220124 3.357758 3.855643 2.151076 4.449899 4.763923 3.304071 3.748399 3.260942 4.412188 6.427540 3.896860 2.288787 3.863255 0.000000 1.033943 6.069493 2.775448 2.965230 2.086635 2.097531 3.376922 4.233204 3.760346 4.554772 2.516482 4.892961 5.881768 3.833148 3.918625 3.378531 5.213928 7.507355 2.701292 3.874666 2.303179 2.931527 0.000000 4.679316 5.932446 2.259768 3.186652 3.556087 4.580141 4.006291 1.096330 3.512251 3.475106 5.682162 2.154461 4.715993 5.453250 4.801880 5.759696 6.221544 7.146664 2.505221 3.222124 3.902391 5.086881 4.980600 0.000000 4.512570 7.532645 2.901654 2.233299 4.328445 3.614036 5.154203 3.250883 1.098923 5.177502 3.998812 4.391713 6.442978 6.391063 2.142242 3.474682 7.447502 8.860645 2.869638 2.564914 5.043359 4.275226 4.642170 3.046786 0.000000 2.825132 7.337321 4.559594 3.613670 4.237474 2.231161 5.011834 5.965871 3.997585 6.112282 1.097683 6.565723 7.173097 5.135871 3.482168 2.148334 6.385902 8.676331 4.698968 4.259704 4.900300 2.554329 2.806010 6.658665 5.096262 0.000000 5.336828 4.121272 3.499867 4.337698 3.991902 5.391966 3.450765 2.145910 5.249798 2.203884 6.810686 1.098960 2.754142 4.659587 6.591624 7.277431 4.879711 5.059724 4.272075 3.869438 4.363147 5.434537 5.983243 2.488541 5.004089 7.618642 0.000000 5.344122 2.137990 4.759314 4.907583 4.489017 5.257500 3.122006 4.213227 6.209331 2.194615 6.701373 3.031249 1.121574 3.438701 7.344908 7.555345 3.037383 2.851864 5.842077 4.120078 5.160754 4.673251 6.313946 5.029915 6.388792 7.197831 3.127610 0.000000 5.847711 2.113392 4.945855 5.613866 4.652379 6.111798 3.372435 4.098521 6.885814 2.177998 7.621490 2.730281 1.110868 3.844402 8.116761 8.439897 3.337691 2.644249 5.892254 5.027762 4.981079 5.775891 6.689344 4.810231 6.933486 8.166498 2.491003 1.783564 0.000000 2.628331 3.416590 4.223826 4.467129 2.772926 3.536433 2.201225 5.000964 5.894149 3.442386 4.605486 4.681517 3.976723 1.091119 6.448487 5.890083 2.162112 4.653078 4.907821 4.605748 3.078436 3.199067 3.395531 6.082176 6.667625 4.541462 5.611733 4.456098 4.934036 0.000000 5.072937 9.222145 4.520634 3.523197 5.559774 4.049213 6.634908 5.414554 2.141015 7.062830 3.447338 6.570905 8.361977 7.600382 1.096854 2.214887 8.824938 10.610298 4.190020 4.167054 6.212236 4.824795 4.871605 5.355181 2.473185 4.356331 7.333188 8.284814 9.025583 7.536970 0.000000 4.435757 9.142722 5.156668 4.046811 5.531235 3.520082 6.582735 6.457995 3.442756 7.422522 2.137410 7.412698 8.648042 7.116257 2.213675 1.097362 8.403879 10.532493 4.948024 4.796483 6.165679 4.173441 4.132330 6.784220 4.348660 2.478258 8.370602 8.600213 9.519638 6.713804 2.514736 0.000000 5.032179 2.106175 5.997612 6.332057 4.714019 5.710804 3.449078 6.235131 7.838649 3.923397 6.911654 5.371692 3.444467 2.172220 8.595497 8.178506 1.095440 2.648604 6.854319 6.100434 4.932489 5.105514 5.863172 7.304631 8.445420 6.868020 5.941494 3.901607 4.204379 2.530651 9.684547 9.047703 0.000000 7.084451 2.139630 7.056559 7.319872 6.350484 7.299216 4.819653 6.621875 8.726412 4.251143 8.684235 5.350776 2.792444 4.355634 9.766543 9.741927 3.137977 1.112462 8.091225 6.642132 6.770687 6.578745 8.047801 7.485304 9.011318 8.926941 5.337312 2.696085 2.962726 5.231524 10.768803 10.728999 3.282910 0.000000 6.920883 2.113803 7.277618 7.738539 6.252056 7.474145 4.796081 7.051126 9.225199 4.597917 8.814973 5.867924 3.439066 3.977997 10.180263 9.990052 2.600799 1.102734 8.207270 7.284410 6.433808 6.841517 7.789584 8.001133 9.627951 8.916878 6.033008 3.822106 3.675933 4.670420 11.233345 10.938181 2.291219 1.796668 0.000000 7.196959 2.121654 6.947012 7.589621 6.208237 7.691174 4.771344 6.364311 8.994402 4.098328 9.150207 5.051559 2.785356 4.474005 10.112748 10.179585 3.300602 1.107520 7.868218 7.062151 6.357457 7.186845 8.049884 7.166517 9.199079 9.456039 4.923504 3.289821 2.471301 5.408191 11.101754 11.206739 3.538749 1.793268 1.789984 0.000000 C16H18N2 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 0 220.18459999999993 AuxInfo=1/0/N:18,15,16,9,11,12,8,14,17,13,10,7,4,3,6,5,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3/rA:36NNCCCCC3C3C3C3C3C3CC3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s1s4;s5;s3;s4;s7;s6;s8s10;s2s10;s7;s9;s11s15;s2s14;s2;s3;s4;s5;s6;s1;s8;s9;s11;s12;s13;s13;s14;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0231863 0.2547096 0.2230010 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= 10440 NPrTT= 53082 LenC2= 9534 LenP2D= 31644. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 7.54D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 36 MxSgA2= 36. 1 Closed 1 0 1 -728.652158036449 -728.748962582770 -0.096804546321 -728.839577494131 -0.090614911362 -728.286094905090 0.553482589041 -728.854047037517 -0.567952132426 -728.918357776317 -0.064310738800 -728.920358661088 -0.002000884771 -728.920813964469 -0.000455303380 -728.920872145756 -0.000058181287 -728.920878196392 -0.000006050636 -728.920700545328 0.000177651064 -728.920700779074 -0.000000233747 -728.920700770557 0.000000008517 -728.920701170564 -0.000000400007 -728.920701233930 -0.000000063366 -728.920701236569 -0.000000002639 -728.920701236815 -0.000000000246 -728.920701236827 -0.000000000012 -728.920701236850 -0.000000000023 -728.920701237 19 7.251023293887e+02 -4.248623972565e+03 1.517087991924e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=279905356. IVT= 161542 IEndB= 161542 NGot= 939524096 MDV= 664727789 LenX= 664727789 LenY= 664680692 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= 23436 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 939523516 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=279754416. 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 9.73D-15 1.00D-09 XBig12= 7.93D+02 1.84D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 9.73D-15 1.00D-09 XBig12= 2.20D+02 2.86D+00. 108 vectors produced by pass 2 Test12= 9.73D-15 1.00D-09 XBig12= 8.94D-01 8.31D-02. 108 vectors produced by pass 3 Test12= 9.73D-15 1.00D-09 XBig12= 3.41D-04 1.52D-03. 65 vectors produced by pass 4 Test12= 9.73D-15 1.00D-09 XBig12= 3.31D-08 1.29D-05. 4 vectors produced by pass 5 Test12= 9.73D-15 1.00D-09 XBig12= 3.22D-12 1.49D-07. 2 vectors produced by pass 6 Test12= 9.73D-15 1.00D-09 XBig12= 1.19D-15 2.57D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 503 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 193.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 275.681 -14.474 191.672 -10.930 -2.774 112.755 499.607 -76.237 451.548 -35.980 -8.961 198.291 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2877.300S 2017-07-31T01:40:48.000+02:00 -14.02479 -13.97337 -9.93379 -9.93307 -9.92926 -9.92158 -9.91902 -9.89883 -9.89857 -9.89815 -9.89602 -9.89512 -9.89448 -9.89409 -9.89241 -9.89098 -9.88702 -9.87026 -0.87028 -0.83372 -0.75066 -0.73951 -0.70752 -0.69055 -0.66343 -0.65768 -0.63721 -0.62680 -0.57656 -0.55180 -0.53255 -0.52983 -0.52359 -0.47148 -0.45879 -0.45030 -0.44277 -0.43029 -0.42231 -0.41349 -0.40369 -0.40008 -0.38336 -0.36981 -0.36568 -0.36260 -0.35788 -0.35329 -0.34918 -0.33949 -0.32659 -0.31914 -0.31111 -0.29491 -0.28419 -0.28128 -0.27606 -0.26979 -0.26076 -0.25333 -0.19849 -0.18175 -0.17003 -0.13340 -0.05970 -0.05633 0.01567 0.04579 0.05822 0.07254 0.08649 0.09738 0.10156 0.10622 0.11436 0.11876 0.12743 0.13001 0.13389 0.13738 0.14463 0.14636 0.15462 0.15774 0.15943 0.16670 0.17444 0.17964 0.18272 0.18743 0.19523 0.19929 0.20699 0.21380 0.21837 0.22169 0.23192 0.23792 0.24148 0.25052 0.26228 0.26913 0.27497 0.28054 0.28661 0.29779 0.30429 0.31095 0.32318 0.32414 0.32715 0.33555 0.34046 0.34653 0.35401 0.35997 0.36382 0.36943 0.37997 0.38565 0.38793 0.39330 0.39934 0.40895 0.41229 0.42107 0.42811 0.43074 0.43776 0.44542 0.44739 0.45863 0.46250 0.47312 0.49150 0.49618 0.49975 0.51990 0.52811 0.54173 0.54652 0.55135 0.57237 0.57766 0.59584 0.60920 0.61996 0.62591 0.63475 0.64546 0.65546 0.67714 0.68832 0.71306 0.72131 0.74157 0.76302 0.78099 0.79161 0.81774 0.82776 0.85563 0.89159 0.90688 0.91347 0.93239 0.95187 0.95544 0.97170 0.97944 0.99268 1.00619 1.02168 1.03059 1.04248 1.04914 1.05862 1.07179 1.09110 1.09634 1.12138 1.13534 1.16006 1.17695 1.18431 1.20192 1.20740 1.26175 1.27620 1.29630 1.33022 1.35907 1.38577 1.42975 1.49738 1.51743 1.59531 1.65383 22.34486 22.40805 22.51817 22.53682 22.54171 22.57865 22.60603 22.63899 22.64714 22.66771 22.68634 22.70871 22.72877 22.74966 22.77004 22.80944 31.49525 31.54541 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 N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.285048 -0.096737 -0.247723 -0.190010 -0.373333 -0.174405 0.321357 -0.256842 -0.254298 0.196671 -0.296758 -0.390608 -0.503212 -0.403729 -0.245940 -0.215079 -0.178001 -0.603998 0.242794 0.259451 0.263492 0.235035 0.259041 0.228007 0.229068 0.233377 0.216361 0.214369 0.212133 0.269031 0.217594 0.217348 0.226808 0.220718 0.221691 0.231376 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 N N C C C C C C C C C C C C C C C C -0.026007 -0.096737 -0.004929 0.069441 -0.109841 0.060631 0.321357 -0.028835 -0.025230 0.196671 -0.063381 -0.174246 -0.076711 -0.134698 -0.028345 0.002269 0.048807 0.069786 0.00000 8.59288822e-01 2.60414573e-01 -1.87250053e-01 2.75681008e+02 -1.44742205e+01 1.91672461e+02 -1.09303744e+01 -2.77369286e+00 1.12755341e+02 -2.4514 0.0006 0.0007 0.0008 6.3668 16.1141 35.2004 41.0086 72.6763 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 35.1765 40.9973 72.6255 91.7099 141.4792 149.3609 194.0714 212.9268 220.8837 250.0778 268.8882 323.1398 394.3024 408.1159 418.8438 441.8783 481.0991 488.2074 524.7851 542.2562 566.5533 584.9398 615.9491 642.4517 679.0085 685.9608 710.2900 717.6307 739.5150 756.3838 783.6215 796.4530 807.7599 856.1034 878.2938 914.4459 926.6111 942.0941 952.4841 956.5941 965.7535 972.1952 982.8731 984.1431 989.4711 1000.9369 1018.4434 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