Gaussian 09 GINC-KIMIK2022 CBGUSER 000225925 EM64L-G09RevD.01 9-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 332.22169999999977 0 1 AuxInfo=1/0/N:19,20,6,7,23,24,11,12,15,16,25,26,13,14,8,9,21,22,17,18,10,1,4,5,2,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(23,24)(25,26)/CRV:1.3,2.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.1/rA:42O1OOOOCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s1s8s9;s8;s9;s11;s12;s13;s14;s2s15;s3s16;s13;s14;s4s17;s5s18;s19s21;s20s22;s2s4;s3s5;s6;s6;s7;s7;s11;s12;s15;s16;s19;s20;s23;s24;s25;s25;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18908.inp" -scrdir="/scratch/" chk=000225925.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 000225925 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 16 16 16 16 16 12 12 12 12 12 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 2 2 3 3 4 4 5 5 6 6 6 6 7 7 7 8 8 9 9 11 11 12 12 13 13 14 14 15 15 16 16 17 18 19 19 20 20 21 22 23 24 25 25 26 26 10 17 25 18 26 21 25 22 26 7 8 27 28 9 29 30 10 11 10 12 13 31 14 32 15 19 16 20 17 33 18 34 21 22 23 35 24 36 23 24 37 38 39 40 41 42 1.2084 1.3883 1.4666 1.3883 1.4666 1.3896 1.4652 1.3896 1.4652 1.5466 1.5025 1.107 1.1066 1.5025 1.107 1.1066 1.5022 1.3368 1.5022 1.3368 1.4734 1.0992 1.4734 1.0992 1.4218 1.3967 1.4218 1.3967 1.3747 1.0861 1.3747 1.0861 1.428 1.428 1.4142 1.0905 1.4142 1.0905 1.3761 1.3761 1.0864 1.0863 1.0978 1.098 1.0978 1.098 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 17 18 21 22 7 7 7 8 8 27 6 6 6 9 9 29 6 6 10 7 7 10 1 1 8 8 8 13 9 9 14 11 11 15 12 12 16 13 13 17 14 14 18 2 2 15 3 3 16 13 13 23 14 14 24 4 4 17 5 5 18 19 19 21 20 20 22 2 2 2 4 4 39 3 3 3 5 5 41 2 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 25 26 25 26 8 27 28 27 28 28 9 29 30 29 30 30 10 11 11 10 12 12 8 9 9 13 31 31 14 32 32 15 19 19 16 20 20 17 33 33 18 34 34 15 21 21 16 22 22 23 35 35 24 36 36 17 23 23 18 24 24 21 37 37 22 38 38 4 39 40 39 40 40 5 41 42 41 42 42 106.057 106.0572 106.0273 106.0274 107.0282 111.231 111.1302 110.7211 110.9277 105.865 107.0276 111.2318 111.1331 110.7233 110.9228 105.8647 109.0975 127.9094 122.9898 109.0981 127.9001 122.9987 126.1275 126.1282 107.7442 124.573 120.424 115.0023 124.5591 120.4357 115.0044 118.9422 119.3928 121.6576 118.9318 119.3997 121.6613 115.9487 121.5184 122.5298 115.9467 121.5184 122.5318 127.8357 109.8905 122.2737 127.836 109.8905 122.2733 121.964 119.7017 118.334 121.9618 119.7021 118.3357 109.9114 128.0699 122.0186 109.911 128.0695 122.0194 116.1358 121.5398 122.3242 116.1359 121.5393 122.3246 108.1122 107.8235 107.8443 107.9111 107.9237 116.9429 108.1122 107.8233 107.8442 107.9112 107.9239 116.9428 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 25 25 17 17 17 26 26 18 18 18 25 25 21 21 21 26 26 22 22 22 8 8 8 27 27 27 28 28 28 7 7 27 27 28 28 6 6 29 29 30 30 6 6 11 11 6 6 10 10 7 7 12 12 7 7 10 10 8 8 31 31 9 9 32 32 11 11 19 19 11 11 15 15 12 12 20 20 12 12 16 16 13 13 33 33 14 14 34 34 2 2 15 15 3 3 16 16 13 13 35 35 14 14 36 36 4 4 17 17 5 5 18 18 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 17 17 25 25 25 18 18 26 26 26 21 21 25 25 25 22 22 26 26 26 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 19 19 19 19 16 16 16 16 20 20 20 20 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 23 23 23 23 24 24 24 24 15 21 4 39 40 16 22 5 41 42 17 23 2 39 40 18 24 3 41 42 9 29 30 9 29 30 9 29 30 10 11 10 11 10 11 10 12 10 12 10 12 1 9 1 9 13 31 13 31 1 8 1 8 14 32 14 32 15 19 15 19 16 20 16 20 17 33 17 33 23 35 23 35 18 34 18 34 24 36 24 36 2 21 2 21 3 22 3 22 4 23 4 23 5 24 5 24 21 37 21 37 22 38 22 38 19 37 19 37 20 38 20 38 -179.8945 0.2488 -0.3968 -116.8233 116.0555 -179.8936 0.2502 -0.3985 -116.8251 116.0541 -0.2457 179.6691 0.3953 116.7649 -116.0055 -0.2461 179.6709 0.3966 116.7661 -116.0042 -0.6812 -121.7463 120.5699 -121.7436 117.1913 -0.4925 120.5745 -0.4906 -118.1744 0.554 -178.796 121.9389 -57.4112 -120.8297 59.8202 0.5604 -178.7989 121.9472 -57.4121 -120.8235 59.8172 179.7872 -0.2144 -0.8241 179.1742 -0.4919 179.1703 -179.7597 -0.0975 179.7735 -0.2249 -0.8293 179.1723 -0.4839 179.1873 -179.762 -0.0908 -66.1078 114.8584 114.2135 -64.8203 -66.3039 114.6594 114.0089 -65.0278 -179.172 0.1939 -0.161 179.2049 179.4561 -0.7691 0.4494 -179.7758 -179.1703 0.2019 -0.1563 179.2159 179.4524 -0.7694 0.4429 -179.7788 -179.9999 -0.1593 0.6413 -179.5181 -179.9999 -0.1598 0.6349 -179.525 -0.0022 -179.9231 -179.8683 0.2108 -0.0028 -179.9257 -179.8685 0.2086 -0.3866 179.7688 179.8357 -0.0089 -0.383 179.772 179.8359 -0.0092 -179.8396 0.0037 0.066 179.9093 -179.8414 0.0024 0.0666 179.9104 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 248 252 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17766 NPrTT= 92400 LenC2= 13272 LenP2D= 41542. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 5.27D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 248 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00041 0.00713 0.00735 0.01001 0.01009 0.01116 0.01241 0.01406 0.01691 0.01756 0.01805 0.01809 0.01943 0.01949 0.02004 0.02015 0.02018 0.02023 0.02023 0.02038 0.02042 0.02125 0.02137 0.02192 0.02193 0.02232 0.02244 0.02334 0.02924 0.03022 0.03429 0.03901 0.04672 0.05638 0.06030 0.07344 0.07348 0.08473 0.08526 0.08631 0.09861 0.10111 0.11164 0.11544 0.11548 0.11813 0.11815 0.15135 0.15593 0.16000 0.16000 0.16000 0.16001 0.16002 0.16080 0.22023 0.22153 0.22446 0.22677 0.23095 0.23323 0.23503 0.23824 0.23852 0.24521 0.24635 0.24808 0.25000 0.25000 0.25000 0.25008 0.25026 0.26478 0.27344 0.29650 0.30461 0.30538 0.32139 0.32469 0.32922 0.32963 0.32970 0.33213 0.33426 0.33772 0.33813 0.33897 0.33900 0.33906 0.33927 0.33929 0.34753 0.34762 0.35238 0.35242 0.35268 0.35335 0.35505 0.35535 0.35569 0.38081 0.38248 0.39655 0.40444 0.41211 0.42350 0.43550 0.44902 0.45023 0.45030 0.45156 0.46142 0.47151 0.48188 0.48247 0.49421 0.50425 0.57934 0.60707 0.85374 RFO step: Lambda=-5.41746760D-07. 1 2 3 0.00175252 0.00000123 0.00000000 0.00002051 0.00002050 0.00002050 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 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 2.40676 2.68132 2.80761 2.68133 2.80756 2.66879 2.81740 2.66878 2.81743 2.96260 2.86975 2.09199 2.09175 2.86975 2.09200 2.09174 2.82400 2.59764 2.82399 2.59764 2.76225 2.08246 2.76226 2.08246 2.71897 2.70347 2.71899 2.70347 2.62738 2.05823 2.62738 2.05823 2.67003 2.67003 2.67508 2.06998 2.67507 2.06998 2.64185 2.64186 2.06449 2.06449 2.08520 2.08510 2.08516 2.08512 1.84552 1.84553 1.84274 1.84274 1.85564 1.93062 1.93150 1.94154 1.94379 1.86202 1.85563 1.93063 1.93149 1.94153 1.94383 1.86200 1.91236 2.28670 2.08412 1.91237 2.28667 2.08415 2.19725 2.19723 1.88870 2.28754 1.98223 2.01342 2.28754 1.98222 2.01342 2.16150 2.04698 2.07470 2.16154 2.04695 2.07470 2.05106 2.12977 2.10236 2.05104 2.12976 2.10238 2.21898 1.92372 2.14048 2.21896 1.92372 2.14051 2.14350 2.06607 2.07362 2.14351 2.06607 2.07360 1.93292 2.22973 2.12054 1.93292 2.22975 2.12052 2.03609 2.12649 2.12061 2.03609 2.12649 2.12061 1.87987 1.90532 1.90530 1.89919 1.89934 1.97262 1.87987 1.90531 1.90532 1.89917 1.89932 1.97264 3.13975 -0.00190 0.00253 -2.05689 2.06213 3.14031 -0.00111 0.00134 -2.05806 2.06093 0.00109 -3.14072 -0.00223 2.06115 -2.06566 0.00042 -3.14112 -0.00109 2.06227 -2.06455 0.01148 -2.09857 2.12481 -2.09858 2.07456 0.01475 2.12477 0.01472 -2.04509 -0.00946 3.13311 2.09357 -1.04705 -2.11484 1.02773 -0.00956 3.13264 2.09346 -1.04752 -2.11496 1.02725 -3.13816 0.00370 0.00259 -3.13874 0.00117 -3.14145 -3.13936 0.00120 -3.13745 0.00387 0.00361 -3.13825 0.00118 -3.14122 -3.13975 0.00103 0.00203 -3.13994 -3.13851 0.00270 0.00243 -3.13943 -3.13834 0.00298 3.14103 -0.00024 -0.00018 -3.14145 -3.14060 0.00063 0.00064 -3.14133 3.14122 -0.00002 -0.00010 -3.14134 -3.14079 0.00051 0.00055 -3.14134 3.14107 -0.00045 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0.00019 -0.00032 -0.00017 0.00021 0.00029 -0.00033 -0.00025 0.00023 0.00030 -0.00033 -0.00026 -0.00005 -0.00004 -0.00012 -0.00011 -0.00004 -0.00003 -0.00010 -0.00009 0.00050 0.00011 0.00034 -0.00006 0.00053 0.00010 0.00038 -0.00005 -0.00027 0.00012 -0.00029 0.00011 -0.00031 0.00012 -0.00032 0.00011 0.00043 -0.00027 0.00003 -0.00028 0.00005 -0.00036 -0.00023 -0.00036 -0.00025 -0.00027 0.00026 -0.00002 0.00000 0.00025 -0.00003 0.00001 -0.00041 -0.00012 -0.00040 -0.00013 0.00003 -0.00004 0.00003 -0.00004 0.00004 0.00017 0.00004 0.00017 -0.00003 0.00002 -0.00003 0.00003 0.00016 0.00016 -0.00009 0.00000 -0.00008 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00005 -0.00007 -0.00005 -0.00007 0.00019 0.00019 0.00029 0.00030 -0.00002 0.00012 -0.00006 -0.00019 -0.00006 0.00019 -0.00002 0.00014 -0.00007 -0.00017 -0.00008 0.00019 -0.00010 -0.00070 0.00080 -0.00010 -0.00069 0.00080 -0.00013 -0.00012 0.00025 -0.00020 0.00044 -0.00024 -0.00021 0.00044 -0.00023 0.00030 -0.00025 -0.00005 0.00028 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-0.00046 -0.00010 0.00010 0.00046 -0.00003 0.00023 -0.00055 -0.00029 0.00021 0.00020 -0.00014 -0.00015 0.00021 0.00020 -0.00015 -0.00015 -0.00011 -0.00011 -0.00011 -0.00010 -0.00010 -0.00008 -0.00010 -0.00008 0.00064 0.00025 0.00037 -0.00002 0.00066 0.00024 0.00040 -0.00002 -0.00031 0.00008 -0.00032 0.00007 -0.00032 0.00010 -0.00034 0.00007 2.40719 2.68104 2.80764 2.68105 2.80761 2.66843 2.81717 2.66843 2.81719 2.96233 2.87001 2.09197 2.09175 2.87001 2.09197 2.09175 2.82360 2.59752 2.82359 2.59751 2.76229 2.08242 2.76228 2.08242 2.71901 2.70364 2.71903 2.70364 2.62735 2.05825 2.62735 2.05826 2.67019 2.67019 2.67499 2.06998 2.67498 2.06997 2.64186 2.64186 2.06447 2.06447 2.08515 2.08502 2.08512 2.08505 1.84571 1.84572 1.84304 1.84304 1.85563 1.93074 1.93145 1.94135 1.94373 1.86221 1.85562 1.93077 1.93142 1.94136 1.94376 1.86219 1.91226 2.28601 2.08492 1.91227 2.28597 2.08495 2.19712 2.19711 1.88896 2.28734 1.98267 2.01318 2.28733 1.98266 2.01319 2.16179 2.04674 2.07465 2.16181 2.04672 2.07465 2.05105 2.12993 2.10221 2.05103 2.12991 2.10224 2.21908 1.92362 2.14049 2.21906 1.92361 2.14051 2.14359 2.06572 2.07388 2.14359 2.06573 2.07386 1.93281 2.22981 2.12056 1.93281 2.22982 2.12055 2.03603 2.12676 2.12040 2.03603 2.12676 2.12039 1.87960 1.90523 1.90518 1.89926 1.89935 1.97299 1.87960 1.90522 1.90520 1.89925 1.89933 1.97300 3.13953 -0.00212 0.00298 -2.05633 2.06237 3.14013 -0.00129 0.00173 -2.05756 2.06112 0.00148 -3.14034 -0.00274 2.06042 -2.06588 0.00076 -3.14080 -0.00154 2.06161 -2.06470 0.01028 -2.09963 2.12347 -2.09961 2.07367 0.01357 2.12346 0.01355 -2.04654 -0.00844 3.13426 2.09462 -1.04587 -2.11371 1.02898 -0.00861 3.13384 2.09448 -1.04625 -2.11386 1.02859 -3.13829 0.00325 0.00235 -3.13930 0.00050 3.14147 -3.13990 0.00106 -3.13811 0.00353 0.00274 -3.13880 0.00051 -3.14156 -3.14015 0.00096 0.00362 -3.13887 -3.13734 0.00336 0.00385 -3.13856 -3.13726 0.00352 3.14062 -0.00029 -0.00007 -3.14098 -3.14067 0.00083 0.00008 3.14158 3.14076 -0.00012 0.00000 -3.14088 -3.14081 0.00074 0.00001 3.14156 3.14128 -0.00025 -0.00098 3.14068 3.14155 -0.00023 -0.00074 3.14066 0.00041 -3.14097 -3.14123 0.00057 0.00034 -3.14128 -3.14109 0.00048 0.00021 3.14151 -3.14128 0.00002 0.00021 3.14150 -3.14134 -0.00004 3.14131 0.00000 -0.00052 3.14135 3.14112 -0.00018 -0.00044 3.14145 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000258 0.000035 0.005285 0.001752 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.941825e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 2 2 3 3 4 4 5 5 6 6 6 6 7 7 7 8 8 9 9 11 11 12 12 13 13 14 14 15 15 16 16 17 18 19 19 20 20 21 22 23 24 25 25 26 26 10 17 25 18 26 21 25 22 26 7 8 27 28 9 29 30 10 11 10 12 13 31 14 32 15 19 16 20 17 33 18 34 21 22 23 35 24 36 23 24 37 38 39 40 41 42 1.2736 1.4189 1.4857 1.4189 1.4857 1.4123 1.4909 1.4123 1.4909 1.5677 1.5186 1.107 1.1069 1.5186 1.107 1.1069 1.4944 1.3746 1.4944 1.3746 1.4617 1.102 1.4617 1.102 1.4388 1.4306 1.4388 1.4306 1.3904 1.0892 1.3903 1.0892 1.4129 1.4129 1.4156 1.0954 1.4156 1.0954 1.398 1.398 1.0925 1.0925 1.1034 1.1034 1.1034 1.1034 -DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 17 18 21 22 7 7 7 8 8 27 6 6 6 9 9 29 6 6 10 7 7 10 1 1 8 8 8 13 9 9 14 11 11 15 12 12 16 13 13 17 14 14 18 2 2 15 3 3 16 13 13 23 14 14 24 4 4 17 5 5 18 19 19 21 20 20 22 2 2 2 4 4 39 3 3 3 5 5 41 2 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 25 26 25 26 8 27 28 27 28 28 9 29 30 29 30 30 10 11 11 10 12 12 8 9 9 13 31 31 14 32 32 15 19 19 16 20 20 17 33 33 18 34 34 15 21 21 16 22 22 23 35 35 24 36 36 17 23 23 18 24 24 21 37 37 22 38 38 4 39 40 39 40 40 5 41 42 41 42 42 105.7407 105.7413 105.5814 105.581 106.3204 110.6164 110.6669 111.2419 111.3711 106.6861 106.3198 110.6167 110.6665 111.2416 111.3734 106.6848 109.5702 131.0185 119.4113 109.5707 131.0164 119.4129 125.8931 125.8922 108.2147 131.0662 113.5733 115.3604 131.0664 113.573 115.3605 123.8446 117.2836 118.8718 123.8469 117.2818 118.8713 117.5169 122.0266 120.4565 117.5162 122.0264 120.4575 127.138 110.2213 122.6406 127.137 110.2209 122.6421 122.8135 118.377 118.8095 122.8143 118.3771 118.8086 110.748 127.754 121.498 110.7481 127.755 121.4969 116.6592 121.839 121.5019 116.6593 121.839 121.5017 107.7084 109.1665 109.1655 108.8154 108.8244 113.023 107.7086 109.1662 109.167 108.8144 108.8229 113.024 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 25 25 17 17 17 26 26 18 18 18 25 25 21 21 21 26 26 22 22 22 8 8 8 27 27 27 28 28 28 7 7 27 27 28 28 6 6 29 29 30 30 6 6 11 11 6 6 10 10 7 7 12 12 7 7 10 10 8 8 31 31 9 9 32 32 11 11 19 19 11 11 15 15 12 12 20 20 12 12 16 16 13 13 33 33 14 14 34 34 2 2 15 15 3 3 16 16 13 13 35 35 14 14 36 36 4 4 17 17 5 5 18 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 17 17 25 25 25 18 18 26 26 26 21 21 25 25 25 22 22 26 26 26 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 19 19 19 19 16 16 16 16 20 20 20 20 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 23 23 23 23 24 24 24 15 21 4 39 40 16 22 5 41 42 17 23 2 39 40 18 24 3 41 42 9 29 30 9 29 30 9 29 30 10 11 10 11 10 11 10 12 10 12 10 12 1 9 1 9 13 31 13 31 1 8 1 8 14 32 14 32 15 19 15 19 16 20 16 20 17 33 17 33 23 35 23 35 18 34 18 34 24 36 24 36 2 21 2 21 3 22 3 22 4 23 4 23 5 24 5 24 21 37 21 37 22 38 22 38 19 37 19 37 20 38 20 179.8944 -0.1091 0.1449 -117.8514 118.1513 179.9267 -0.0635 0.077 -117.9181 118.0826 0.0623 -179.95 -0.1275 118.095 -118.3536 0.0242 -179.9728 -0.0624 118.1593 -118.2897 0.6577 -120.2392 121.7425 -120.2398 118.8633 0.8449 121.7402 0.8433 -117.1751 -0.542 179.514 119.9525 -59.9915 -121.1716 58.8844 -0.548 179.4872 119.9464 -60.0185 -121.1781 58.8571 -179.8034 0.212 0.1481 -179.8365 0.0673 180.008 -179.8721 0.0685 -179.7629 0.2218 0.2067 -179.8087 0.0674 -179.9789 -179.8946 0.0592 0.1163 -179.9055 -179.8235 0.1546 0.1392 -179.8762 -179.8139 0.1707 179.9676 -0.014 -0.0103 -179.9918 -179.9429 0.0358 0.0364 180.0151 179.9788 -0.001 -0.0056 -179.9854 -179.9538 0.0291 0.0316 180.0145 179.9702 -0.0259 -0.0479 179.956 179.9858 -0.0252 -0.0341 179.955 0.0302 -179.9584 -179.9731 0.0383 0.0254 -179.9774 -179.9653 0.0319 -0.025 179.9809 -180.0035 0.0024 -0.0256 179.9812 -180.0084 -0.0016 180.0017 -0.0042 -0.0118 179.9823 179.991 -0.0158 -0.0057 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 332.22169999999977 AuxInfo=1/0/N:19,20,6,7,23,24,11,12,15,16,25,26,13,14,8,9,21,22,17,18,10,1,4,5,2,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(23,24)(25,26)/CRV:1.3,2.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.1/rA:42O1OOOOCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s1s8s9;s8;s9;s11;s12;s13;s14;s2s15;s3s16;s13;s14;s4s17;s5s18;s19s21;s20s22;s2s4;s3s5;s6;s6;s7;s7;s11;s12;s15;s16;s19;s20;s23;s24;s25;s25;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.706404 0.000000 7.706238 11.987997 0.000000 8.550422 2.373558 12.891496 0.000000 8.550540 12.887671 2.373556 14.136271 0.000000 3.614377 5.430231 6.856770 6.424222 7.944981 0.000000 3.614380 6.854417 5.432509 7.945713 6.423562 1.546609 0.000000 2.420176 5.591055 7.659311 6.455075 8.715606 1.502518 2.451648 0.000000 2.420170 7.657843 5.592023 8.716037 6.454880 2.451642 1.502523 2.426657 0.000000 1.208377 7.009836 7.010441 7.933686 7.933547 2.447674 2.447675 1.502203 1.502189 0.000000 2.946129 4.967076 8.951743 5.605762 10.050705 2.552000 3.758779 1.336783 3.706344 2.496078 0.000000 2.946287 8.950370 4.966979 10.051119 5.605748 3.758722 2.551889 3.706379 1.336768 2.496157 4.924637 0.000000 4.419307 3.708574 9.827064 4.133165 10.998882 3.096190 4.577744 2.488631 4.902362 3.880941 1.473410 6.194805 0.000000 4.419491 9.824755 3.708551 10.999116 4.133123 4.577331 3.095708 4.902168 2.488490 3.880921 6.194623 1.473444 7.351507 0.000000 5.249667 2.481617 10.237317 3.611073 11.213751 3.395107 4.881108 3.190124 5.425460 4.600603 2.494004 6.725320 1.421811 7.762976 0.000000 5.249558 10.237003 2.481616 11.216414 3.611076 4.883025 3.397202 5.426682 3.191102 4.601156 6.726385 2.493899 7.764715 1.421811 8.247792 0.000000 6.580079 1.388259 11.231633 2.306865 12.274728 4.499130 6.009517 4.472694 6.698746 5.925530 3.723658 8.016417 2.371061 8.992342 1.374720 9.379830 0.000000 6.580030 11.230352 1.388254 12.276873 2.306870 6.010666 4.500312 6.699484 4.473249 5.925863 8.017083 3.723588 8.993602 2.371035 9.379084 1.374720 10.464255 0.000000 5.254891 4.128372 10.483857 3.707093 11.871942 4.067815 5.522844 3.511482 5.853626 4.817009 2.478294 7.122354 1.396749 8.276286 2.461105 8.528410 2.756821 9.770144 0.000000 5.255267 10.478833 4.128386 11.869634 3.707102 5.520091 4.064979 5.851892 3.510216 4.816290 7.120773 2.478387 8.274419 1.396722 8.524460 2.461125 9.766447 2.756842 9.317619 0.000000 7.179250 2.305515 11.817807 1.389557 13.075027 5.227223 6.769248 5.124315 7.435544 6.588466 4.233285 8.765559 2.760276 9.775636 2.454689 10.030470 1.428002 11.148486 2.368162 10.680431 0.000000 7.179393 11.814072 2.305516 13.074767 1.389563 6.768311 5.226322 7.434990 5.124012 6.588272 8.765034 4.233274 9.775235 2.760227 10.027782 2.454691 11.146282 1.428009 10.682385 2.368167 11.962633 0.000000 6.647984 3.609485 11.495945 2.486516 12.916018 5.084643 6.593137 4.775952 7.105685 6.158078 3.794254 8.405219 2.458101 9.486898 2.891669 9.673527 2.452886 10.858088 1.414204 10.510828 1.376115 11.778893 0.000000 6.648327 11.490408 3.609484 12.913653 2.486510 6.590479 5.082040 7.104037 4.774902 6.157435 8.403681 3.794321 9.485062 2.458063 9.669337 2.891681 10.854137 2.452896 10.511092 1.414216 11.776947 1.376109 11.651710 0.000000 8.861173 1.466635 13.016623 1.465160 14.053942 6.550713 8.015295 6.717479 8.862707 8.183702 5.993394 10.180971 4.591159 11.054326 3.630478 11.360822 2.281361 12.350880 4.587686 11.783223 2.280742 13.016346 3.631987 12.777001 0.000000 8.861121 13.014976 1.466637 14.056330 1.465155 8.016351 6.551723 8.863385 6.717950 8.183995 10.181616 5.993332 11.055624 4.591125 11.359873 3.630480 12.350747 2.281362 11.787276 4.587697 13.018768 2.280743 12.781431 3.631980 14.080343 0.000000 4.324976 5.373086 6.963968 6.016522 8.314404 1.107006 2.203967 2.158711 3.223145 3.214601 2.895208 4.479215 3.091857 5.194813 3.522634 5.220928 4.390153 6.308520 3.728971 6.258559 4.865723 7.225121 4.616888 7.236662 6.302397 8.195237 0.000000 4.318599 4.681524 7.449269 5.999030 8.328902 1.106593 2.202380 2.160993 3.213821 3.208711 2.911748 4.461314 3.118115 5.175257 2.926022 5.576292 3.961912 6.586761 4.245409 5.916520 4.914926 7.192093 5.068176 6.926415 5.898336 8.493898 1.766289 0.000000 4.325099 6.961582 5.376088 8.315306 6.015769 2.203972 1.107000 3.223171 2.158739 3.214672 4.479313 2.895101 5.195277 3.091278 5.219074 3.525242 6.307451 4.391780 6.261274 3.725147 7.226201 4.864627 7.239401 4.613389 8.194257 6.303838 2.935554 2.346431 0.000000 4.318464 7.446387 4.683814 8.329783 5.998146 2.202424 1.106604 3.213829 2.160944 3.208629 4.461380 2.911517 5.175754 3.117492 5.574074 2.928112 6.585358 3.962963 5.919901 4.242681 7.193225 4.913808 6.929725 5.065516 8.492548 5.899186 2.346475 2.938288 1.766288 0.000000 2.697891 5.637711 9.550896 6.154807 10.612179 3.533252 4.545614 2.117406 4.161411 2.729256 1.099198 5.220687 2.179039 6.605406 3.233168 7.231374 4.391283 8.564692 2.885236 7.500733 4.789963 9.285230 4.221058 8.847788 6.612464 10.788399 3.916984 3.934996 5.285850 5.263304 0.000000 2.698387 9.550376 5.636348 10.612720 6.154746 4.545757 3.533246 4.161723 2.117495 2.729608 5.220968 1.099174 6.605784 2.179076 7.231043 3.231829 8.564593 4.390365 7.501963 2.886754 9.285836 4.790036 8.848992 4.222164 10.788308 6.611631 5.285898 5.263492 3.916990 3.934757 5.289572 0.000000 5.056149 2.816136 9.945057 4.468522 10.709566 3.237092 4.558772 3.119607 5.082420 4.376482 2.726956 6.322800 2.194469 7.308215 1.086093 7.922423 2.162226 9.004409 3.447457 7.923346 3.451469 9.516681 3.977719 9.052896 4.188062 10.979334 3.661910 2.544175 4.704458 5.390088 3.456864 6.840074 0.000000 5.055790 9.946902 2.816173 10.714369 4.468548 4.562934 3.241540 5.084999 3.121518 4.377566 6.325052 2.726760 7.311564 2.194468 7.924243 1.086093 9.007161 2.162246 7.928980 3.447464 9.521384 3.451485 9.058966 3.977732 10.982509 4.188098 4.708772 5.394723 3.666895 2.549363 6.841081 3.454637 7.738952 0.000000 5.041703 5.217946 10.365690 4.621005 11.873432 4.378289 5.685230 3.656450 5.837337 4.745528 2.681463 7.024012 2.156282 8.218662 3.443090 8.406456 3.847222 9.687271 1.090516 9.344795 3.355659 10.677296 2.157104 10.557276 5.618873 11.725248 3.987736 4.798971 6.556979 5.983919 2.842944 7.312113 4.341821 7.723133 0.000000 5.042255 10.359158 5.217957 11.869333 4.621024 5.681015 4.374131 5.834568 3.654473 4.744333 7.021466 2.681605 8.215487 2.156260 8.401197 3.443099 9.682071 3.847239 9.343254 1.090512 10.673654 3.355670 10.555291 2.157130 11.719514 5.618887 6.552952 5.978644 3.982045 4.795258 7.310294 2.845629 7.716340 4.341808 9.414004 0.000000 7.397675 4.466672 12.112004 2.819325 13.657301 5.961369 7.425854 5.643806 7.917387 6.964410 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4.548017 6.019438 8.188973 3.790910 9.332364 2.419033 9.397795 1.390348 10.711041 0.000000 5.077716 4.176546 11.482950 3.751000 12.838246 4.736584 6.151197 3.801286 6.183678 4.912351 2.469906 7.377575 1.430614 8.750127 2.470760 9.238044 2.772019 10.626220 0.000000 5.077706 11.482859 4.176535 12.838186 3.751004 6.151157 4.736544 6.183668 3.801270 4.912342 7.377554 2.469887 8.750107 1.430616 9.237978 2.470762 10.626153 2.772000 9.824664 0.000000 7.163559 2.322817 12.471730 1.412261 14.136011 5.683262 7.246519 5.325747 7.718881 6.706812 4.277156 9.039668 2.818502 10.282745 2.459377 10.489624 1.412917 11.836162 2.394620 11.506674 0.000000 7.163579 12.471695 2.322819 14.136005 1.412260 7.246534 5.683282 7.718918 5.325787 6.706846 9.039699 4.277173 10.282785 2.818520 10.489622 2.459393 11.836152 1.412919 11.506729 2.394621 12.893086 0.000000 6.490544 3.647545 12.607468 2.523209 14.080619 5.779422 7.280639 5.059169 7.475037 6.270456 3.797151 8.714208 2.499090 10.054990 2.893321 10.451574 2.452506 11.830893 1.415590 11.174686 1.398007 12.774943 0.000000 6.490531 12.607393 3.647545 14.080572 2.523222 7.280617 5.779403 7.475037 5.059169 6.270454 8.714198 3.797140 10.054984 2.499096 10.451526 2.893329 11.830841 2.452497 11.174696 1.415585 12.774901 1.398010 12.506265 0.000000 9.008753 1.485721 13.128943 1.490906 15.047370 6.730813 8.258980 6.847842 9.070356 8.327863 6.094552 10.441166 4.682538 11.521752 3.677786 11.461646 2.316117 12.722795 4.649135 12.851702 2.312663 13.918915 3.685220 14.011259 0.000000 9.008776 13.128914 1.485698 15.047373 1.490922 8.258998 6.730837 9.070394 6.847886 8.327900 10.441206 6.094566 11.521808 4.682538 11.461660 3.677771 12.722794 2.316112 12.851770 4.649132 13.918925 2.312669 14.011311 3.685234 14.611571 0.000000 4.389155 4.895043 7.155826 6.573025 8.890764 1.107032 2.214844 2.179418 3.225429 3.218034 3.005454 4.528244 3.397048 5.407506 3.049333 5.305889 4.283485 6.586623 4.792214 6.772719 5.449392 7.733183 5.693947 7.848086 6.304984 8.597754 0.000000 4.399619 4.880434 7.160075 6.558809 8.901482 1.106906 2.215396 2.180941 3.236304 3.227445 3.001498 4.542780 3.386986 5.421171 3.036075 5.314079 4.269244 6.594935 4.781848 6.789552 5.435687 7.745265 5.681719 7.863887 6.290977 8.603964 1.776075 0.000000 4.388961 7.155999 4.895384 8.891125 6.573541 2.214852 1.107037 3.225438 2.179419 3.217993 4.528360 3.005567 5.407738 3.397302 5.306055 3.049616 6.586874 4.283904 6.773056 4.792570 7.733531 5.449903 7.848475 5.694414 8.598146 6.305541 2.948501 2.348261 0.000000 4.399824 7.159814 4.880178 8.901091 6.558345 2.215389 1.106903 3.236321 2.180970 3.227510 4.542711 3.001359 5.421019 3.386661 5.313903 3.035802 6.594647 4.268873 6.789313 4.781421 7.744897 5.435217 7.863558 5.681228 8.603543 6.290462 2.348245 2.939915 1.776061 0.000000 2.483527 5.945390 9.598460 6.215527 10.651227 3.543278 4.494282 2.077394 4.015130 2.565831 1.101992 5.019877 2.175055 6.458591 3.504304 7.183636 4.593564 8.563093 2.604135 7.394953 4.805503 9.271361 4.019681 8.782753 6.834528 10.860698 3.979490 3.978424 5.214886 5.231304 0.000000 2.483548 9.598413 5.945397 10.651208 6.215519 4.494278 3.543264 4.015155 2.077388 2.565852 5.019887 1.101991 6.458599 2.175057 7.183601 3.504331 8.563066 4.593561 7.394983 2.604104 9.271345 4.805497 8.782778 4.019646 10.860672 6.834523 5.214783 5.231378 3.979589 3.978311 4.875906 0.000000 5.385264 2.805664 9.101393 4.480626 10.901628 2.536206 4.064954 2.954921 4.931242 4.430020 2.845394 6.305524 2.217793 7.330828 1.089167 7.287049 2.157437 8.579133 3.473427 8.677816 3.441738 9.738479 3.982113 9.816246 4.196986 10.567378 2.242476 2.229514 4.483649 4.486267 3.922533 6.838978 0.000000 5.385329 9.101368 2.805663 10.901639 4.480636 4.064991 2.536250 4.931306 2.955006 4.430093 6.305592 2.845446 7.330904 2.217800 7.287074 1.089170 8.579141 2.157447 8.677905 3.473431 9.738500 3.441758 9.816315 3.982124 10.567383 4.196971 4.483646 4.486326 2.242540 2.229498 6.839038 3.922578 6.437026 0.000000 4.724763 5.271113 11.735582 4.670086 12.909841 5.201577 6.469608 4.011436 6.240937 4.839240 2.642627 7.309007 2.176258 8.737263 3.456313 9.385293 3.867308 10.773695 1.095386 9.692729 3.389560 11.541464 2.167544 11.079834 5.685990 13.048716 5.374237 5.365819 7.132316 7.151014 2.297812 7.163157 4.376529 8.939892 0.000000 4.724738 11.735479 5.271100 12.909767 4.670083 6.469556 5.201525 6.240913 4.011401 4.839215 7.308969 2.642596 8.737223 2.176260 9.385208 3.456317 10.773614 3.867287 9.692710 1.095385 11.541394 3.389553 11.079808 2.167528 13.048633 5.685984 7.131969 7.151237 5.374560 5.365411 7.163109 2.297766 8.939784 4.376537 9.440429 0.000000 7.173244 4.500349 13.621446 2.839585 15.028216 6.812909 8.286524 5.988796 8.380427 7.100363 4.667381 9.570920 3.492278 10.947590 3.985779 11.417400 3.448415 12.803015 2.197514 12.011417 2.178081 13.701848 1.092479 13.367856 4.231077 15.009623 6.747477 6.735514 8.867197 8.883805 4.693678 9.551765 5.074486 10.821869 2.519975 11.846576 0.000000 7.173213 13.621360 4.500353 15.028154 2.839604 8.286491 6.812883 8.380414 5.988782 7.100345 9.570892 4.667358 10.947566 3.492282 11.417336 3.985787 12.802950 3.448409 12.011407 2.197510 13.701790 2.178082 13.367838 1.092479 15.009557 4.231103 8.866760 8.884161 6.747965 6.734992 9.551720 4.693626 10.821787 5.074498 11.846581 2.519954 14.193356 0.000000 9.641174 2.121657 13.557642 2.121685 15.514398 7.291230 8.792785 7.467708 9.645500 8.943001 6.751008 11.012614 5.363177 12.062412 4.342489 11.959132 3.044229 13.197043 5.329902 13.401299 3.038985 14.411516 4.348171 14.538766 1.103439 15.039183 6.721117 6.946780 9.192385 9.017119 7.495286 11.454343 4.786062 11.046842 6.346411 13.620695 4.818306 15.544541 0.000000 9.647161 2.121603 13.555336 2.121760 15.515405 7.293436 8.792683 7.471178 9.648659 8.947522 6.754755 11.016991 5.366417 12.065762 4.345382 11.959532 3.046338 13.197088 5.332759 13.406495 3.040892 14.413507 4.350453 14.543159 1.103385 15.037536 6.962966 6.710418 9.010606 9.194360 7.499808 11.460531 4.789021 11.045133 6.349319 13.627823 4.820155 15.550071 1.840484 0.000000 9.642001 13.558783 2.121619 15.515747 2.121674 8.793733 7.292083 9.646508 7.468563 8.943924 11.013721 6.751766 12.063626 5.363846 11.960278 4.343053 13.198257 3.044690 13.402622 5.330535 14.412840 3.039430 14.540148 4.348705 15.040508 1.103422 9.192864 9.018542 6.722536 6.946970 11.455439 7.496026 11.047863 4.786571 13.622034 6.347068 15.545991 4.818773 15.507624 15.395660 0.000000 9.646378 13.554162 2.121613 15.514083 2.121766 8.791784 7.292643 9.647734 7.470413 8.946674 11.015974 6.754018 12.064677 5.365738 11.958435 4.344787 13.195893 3.045866 13.405324 5.332102 14.412222 3.040434 14.541898 4.349923 15.036237 1.103400 9.009227 9.193929 6.962831 6.709058 11.459495 7.499048 11.044126 4.788487 13.626662 6.348630 15.548770 4.819710 15.392957 15.500229 1.840492 0.000000 0.6168096 0.0573467 0.0525407 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= 268 268 268 268 268 MxSgAt= 42 MxSgA2= 42. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F 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= 17766 NPrTT= 92400 LenC2= 12935 LenP2D= 40548. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 3.94D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 264 266 266 267 267 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1183.99952043017 -1184.03361604669 -0.034095616517 -1184.26480730716 -0.231191260469 -1184.30061478026 -0.035807473105 -1184.34505475905 -0.044439978783 -1184.34976571542 -0.004710956375 -1184.35054813802 -0.000782422594 -1184.35060108051 -0.000052942489 -1184.35061837247 -0.000017291967 -1184.35065248099 -0.000034108513 -1184.35065254431 -0.000000063325 -1184.35065299722 -0.000000452907 -1184.35065319200 -0.000000194786 -1184.35065324015 -0.000000048150 -1184.35065324120 -0.000000001045 -1184.35065324136 -0.000000000164 -1184.35065324138 -0.000000000013 -1184.35065324 17 1.180087762191e+03 -6.825160376304e+03 2.430473005091e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=927854693. IVT= 277930 IEndB= 277930 NGot= 939524096 MDV= 24246136 LenX= 24246136 LenY= 24160431 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= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.60160117e-03 1.64020867e+00 7.63512799e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 8 8 8 8 8 6 6 6 6 6 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 0.000007054 -0.086196780 -0.000375559 -0.001688019 0.005915903 -0.015589977 0.001660419 0.005737913 0.015666729 0.012840000 0.004940273 0.009311204 -0.012830596 0.005049166 -0.009281307 0.007747618 0.011699198 0.000602325 -0.007758186 0.011686600 -0.000499828 -0.024256977 0.003285653 -0.005932680 0.024243808 0.003242752 0.005946813 0.000005001 0.071409442 0.000311799 0.021043969 -0.014146876 0.003943326 -0.021010826 -0.014113115 -0.004064751 -0.008431484 -0.002845882 -0.007219245 0.008401459 -0.002900150 0.007209164 -0.004875125 -0.001425124 0.001162853 0.004878371 -0.001426520 -0.001181863 0.007931612 -0.001843450 0.016940111 -0.007921123 -0.001637373 -0.016975426 0.005573864 -0.004255859 0.010950209 -0.005546044 -0.004124804 -0.011018033 -0.011348655 -0.000938075 -0.014865739 0.011334328 -0.001112771 0.014882283 -0.000795780 -0.003874486 0.007798664 0.000811069 -0.003785850 -0.007834717 0.004664875 0.004469111 -0.003082781 -0.004666614 0.004430882 0.003122819 0.000618323 0.000084313 -0.000927617 -0.000890995 0.000454648 0.001280483 -0.000616298 0.000077774 0.000927511 0.000877020 0.000457313 -0.001277640 -0.006162315 -0.002328114 0.001672027 0.006167776 -0.002330891 -0.001681003 -0.001705885 -0.000079244 -0.003760615 0.001706823 -0.000118546 0.003768103 -0.001894537 -0.002316608 0.001370835 0.001895171 -0.002300887 -0.001398524 0.002619756 0.000506070 0.003281345 -0.002614581 0.000546741 -0.003281236 0.005554761 0.004396803 -0.003293014 0.004684852 0.005691649 -0.002677150 -0.005561865 0.004357825 0.003333619 -0.004692023 0.005661379 0.002736485 0.086196780 0.012401219 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1184.38535075750 -1184.38679191837 -0.001441160871 -1184.38679037055 0.000001547816 -1184.38679223907 -0.000001868513 -1184.38679692915 -0.000004690086 -1184.38693554672 -0.000138617562 -1184.38693580884 -0.000000262124 -1184.38693570563 0.000000103204 -1184.38693584302 -0.000000137386 -1184.38693584538 -0.000000002363 -1184.38693584569 -0.000000000303 -1184.38693584576 -0.000000000075 -1184.38693584574 0.000000000022 -1184.38693585 13 1.178829336609e+03 -6.747348379406e+03 2.392284164398e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=927854693. IVT= 277930 IEndB= 277930 NGot= 939524096 MDV= 24246136 LenX= 24246136 LenY= 24160431 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= 42778 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.824083 -18.824083 -18.820694 -18.820694 -18.730337 -10.027938 -10.027938 -9.982827 -9.982823 -9.980783 -9.980778 -9.963368 -9.930799 -9.930793 -9.925538 -9.925536 -9.922858 -9.922855 -9.919370 -9.919366 -9.911752 -9.911745 -9.910887 -9.910886 -9.910416 -9.910354 -1.040026 -1.040025 -0.956992 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1.17439 0.81402 0.75094 0.57114 0.90638 0.93956 0.75925 0.09239 0.17147 0.25075 1.17439 0.81391 0.77354 0.33073 0.76999 0.94606 0.84361 0.03810 -0.05852 0.20473 1.17439 0.81391 0.77353 0.33073 0.76996 0.94606 0.84365 0.03806 -0.05856 0.20481 1.17432 0.81412 0.74531 0.55526 0.94231 0.90190 0.79298 0.11589 0.06033 0.24596 1.17432 0.81412 0.74531 0.55527 0.94231 0.90191 0.79298 0.11585 0.06028 0.24604 1.17462 0.81398 0.77797 0.62089 0.71532 0.74794 1.02797 0.05525 0.05647 0.21305 1.17462 0.81398 0.77797 0.62088 0.71535 0.74793 1.02796 0.05523 0.05645 0.21309 0.51132 0.25074 0.51145 0.25104 0.51131 0.25075 0.51145 0.25103 0.50905 0.21878 0.50905 0.21878 0.51511 0.21159 0.51511 0.21159 0.51447 0.24180 0.51447 0.24180 0.51061 0.23423 0.51061 0.23423 0.51412 0.24509 0.51412 0.24502 0.51413 0.24507 0.51412 0.24504 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O O O O O C C C C C 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 -0.227883 -0.267220 -0.267217 -0.255633 -0.255634 -0.560633 -0.560639 0.300114 0.300124 -0.184568 -0.450545 -0.450549 0.528727 0.528712 -0.444579 -0.444569 0.173233 0.173240 -0.430296 -0.430295 0.163467 0.163465 -0.348389 -0.348386 -0.203471 -0.203469 0.237947 0.237513 0.237938 0.237521 0.272170 0.272169 0.273301 0.273299 0.243724 0.243723 0.255158 0.255157 0.240782 0.240856 0.240804 0.240832 0.00000 -3.15238242e-04 1.77331652e+00 1.02958342e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0008 4.5073 0.0262 4.5074 -109.9998 -146.5455 -152.6709 -0.0046 2.0082 0.0297 26.4056 -10.1401 -16.2655 -0.0046 2.0082 0.0297 -0.0861 13.4181 0.1350 -0.0391 124.7647 0.7449 0.0608 8.1031 0.0429 6.1153 -20030.3929 -2233.0495 -228.8474 0.4256 -390.2382 0.8710 -5.4042 -497.2486 -4.8983 -3045.2562 -3740.3648 -394.0745 3.6092 -121.5166 0.8242 0 -1184.3869358 5.821E-9 7.346E-5 19.6319067,-7.538882,-12.0930247,-0.003417,1.4930513,0.0220444 C01 [X(C21H16O5)] -0.0003152 1.7733165 0.0102958 @ -0.000000084 -0.000258120 0.000015194 -0.000007062 -0.000122838 -0.000010463 0.000011353 -0.000123327 0.000008017 -0.000170076 0.000027292 -0.000020490 0.000171309 0.000031260 0.000018929 -0.000027980 0.000085428 -0.000005956 0.000027340 0.000084292 -0.000000602 -0.000002419 -0.000239685 -0.000002817 -0.000002780 -0.000236261 0.000029055 0.000002457 0.000461114 -0.000038754 -0.000056837 0.000040452 0.000032638 0.000056911 0.000043773 -0.000030501 -0.000053989 0.000053577 -0.000053834 0.000054581 0.000052232 0.000052521 0.000016579 -0.000023654 0.000002295 -0.000017140 -0.000025407 -0.000002014 -0.000045881 0.000127194 0.000001321 0.000045342 0.000129939 -0.000000435 0.000078585 -0.000018199 0.000031788 -0.000077587 -0.000019244 -0.000032718 0.000152623 -0.000013116 0.000018496 -0.000149798 -0.000016436 -0.000019684 -0.000036809 -0.000033797 -0.000024943 0.000034728 -0.000032720 0.000026850 0.000114941 0.000023246 0.000013617 -0.000121560 0.000018012 -0.000012884 0.000018750 -0.000017551 0.000001022 -0.000008247 -0.000008053 -0.000003605 -0.000019356 -0.000018070 0.000000831 0.000008289 -0.000008097 0.000005350 0.000038028 0.000005414 0.000009505 -0.000037543 0.000004590 -0.000008255 -0.000007114 0.000019128 0.000012113 0.000009860 0.000019874 -0.000011395 -0.000027798 0.000006608 0.000001574 0.000027605 0.000006721 -0.000001181 0.000011558 0.000020805 0.000000108 -0.000011433 0.000020726 0.000000274 -0.000023057 -0.000015512 0.000002936 -0.000024142 -0.000018754 -0.000000211 0.000023230 -0.000014968 -0.000003396 0.000024623 -0.000017870 -0.000000294 332.22169999999977 AuxInfo=1/0/N:19,20,6,7,23,24,11,12,15,16,25,26,13,14,8,9,21,22,17,18,10,1,4,5,2,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(23,24)(25,26)/CRV:1.3,2.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.1/rA:42O1OOOOCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s1s8s9;s8;s9;s11;s12;s13;s14;s2s15;s3s16;s13;s14;s4s17;s5s18;s19s21;s20s22;s2s4;s3s5;s6;s6;s7;s7;s11;s12;s15;s16;s19;s20;s23;s24;s25;s25;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000225925 EM64L-G09RevD.01 9-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C21H16O5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 332.22169999999977 0 1 AuxInfo=1/0/N:19,20,6,7,23,24,11,12,15,16,25,26,13,14,8,9,21,22,17,18,10,1,4,5,2,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(23,24)(25,26)/CRV:1.3,2.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.1/rA:42O1OOOOCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s1s8s9;s8;s9;s11;s12;s13;s14;s2s15;s3s16;s13;s14;s4s17;s5s18;s19s21;s20s22;s2s4;s3s5;s6;s6;s7;s7;s11;s12;s15;s16;s19;s20;s23;s24;s25;s25;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23806.inp" -scrdir="/scratch/" chk=000225925-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 000225925 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 16 16 16 16 16 12 12 12 12 12 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000457 0.000073 0.037136 0.011240 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.570703e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1991.8479069103 292 688 292 91 91 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 332.22169999999977 AuxInfo=1/0/N:19,20,6,7,23,24,11,12,15,16,25,26,13,14,8,9,21,22,17,18,10,1,4,5,2,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(23,24)(25,26)/CRV:1.3,2.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.1/rA:42O1OOOOCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s1s8s9;s8;s9;s11;s12;s13;s14;s2s15;s3s16;s13;s14;s4s17;s5s18;s19s21;s20s22;s2s4;s3s5;s6;s6;s7;s7;s11;s12;s15;s16;s19;s20;s23;s24;s25;s25;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.915136 0.000000 7.915175 11.645665 0.000000 8.573018 2.403684 13.581955 0.000000 8.573037 13.581926 2.403680 15.344059 0.000000 3.691304 5.335579 6.835655 6.891635 8.458723 0.000000 3.691300 6.835611 5.335626 8.458704 6.891659 1.567743 0.000000 2.467178 5.620212 7.732062 6.675224 9.039431 1.518606 2.470227 0.000000 2.467160 7.732003 5.620276 9.039393 6.675265 2.470219 1.518607 2.421268 0.000000 1.273603 7.114412 7.114465 8.085387 8.085421 2.461648 2.461650 1.494399 1.494388 0.000000 2.920823 5.064123 9.106661 5.677532 10.378485 2.633588 3.827183 1.374613 3.714816 2.477973 0.000000 2.920831 9.106598 5.064148 10.378451 5.677547 3.827167 2.633566 3.714828 1.374613 2.477983 4.919057 0.000000 4.372070 3.777919 10.129310 4.216047 11.582615 3.331815 4.794964 2.581885 5.003091 3.898157 1.461721 6.280654 0.000000 4.372082 10.129229 3.777919 11.582567 4.216061 4.794932 3.331779 5.003094 2.581889 3.898166 6.280651 1.461722 7.584784 0.000000 5.401741 2.515628 10.012588 3.646860 11.706862 3.248699 4.816411 3.170057 5.438464 4.652517 2.559198 6.798653 1.438819 7.952454 0.000000 5.401786 10.012547 2.515620 11.706856 3.646866 4.816425 3.248715 5.438508 3.170115 4.652568 6.798696 2.559234 7.952506 1.438827 8.065077 0.000000 6.697398 1.418891 11.258359 2.324780 13.029018 4.590406 6.153349 4.547969 6.827755 6.019398 3.790894 8.188932 2.419037 9.332309 1.390351 9.397783 0.000000 6.697424 11.258334 1.418899 13.029023 2.324780 6.153372 4.590433 6.827797 4.548018 6.019438 8.188973 3.790910 9.332364 2.419033 9.397795 1.390348 10.711041 0.000000 5.077716 4.176546 11.482950 3.751001 12.838246 4.736585 6.151197 3.801286 6.183678 4.912351 2.469906 7.377576 1.430615 8.750127 2.470761 9.238044 2.772019 10.626221 0.000000 5.077706 11.482859 4.176534 12.838186 3.751004 6.151156 4.736544 6.183668 3.801270 4.912341 7.377554 2.469886 8.750107 1.430616 9.237977 2.470761 10.626153 2.771999 9.824664 0.000000 7.163558 2.322817 12.471729 1.412262 14.136011 5.683262 7.246519 5.325746 7.718881 6.706811 4.277156 9.039668 2.818501 10.282744 2.459377 10.489624 1.412917 11.836162 2.394620 11.506673 0.000000 7.163580 12.471695 2.322819 14.136006 1.412259 7.246534 5.683282 7.718918 5.325787 6.706845 9.039700 4.277173 10.282786 2.818520 10.489622 2.459393 11.836152 1.412918 11.506730 2.394621 12.893086 0.000000 6.490543 3.647545 12.607467 2.523210 14.080618 5.779421 7.280639 5.059168 7.475037 6.270456 3.797151 8.714208 2.499089 10.054989 2.893321 10.451574 2.452507 11.830893 1.415589 11.174685 1.398007 12.774943 0.000000 6.490531 12.607393 3.647545 14.080572 2.523223 7.280617 5.779403 7.475037 5.059169 6.270453 8.714197 3.797139 10.054984 2.499096 10.451526 2.893329 11.830841 2.452497 11.174696 1.415585 12.774900 1.398011 12.506264 0.000000 9.008753 1.485721 13.128943 1.490906 15.047370 6.730813 8.258980 6.847842 9.070356 8.327863 6.094552 10.441166 4.682538 11.521752 3.677786 11.461646 2.316116 12.722795 4.649135 12.851701 2.312664 13.918915 3.685220 14.011258 0.000000 9.008777 13.128915 1.485698 15.047373 1.490922 8.258998 6.730837 9.070394 6.847886 8.327899 10.441206 6.094566 11.521808 4.682538 11.461660 3.677772 12.722793 2.316112 12.851771 4.649133 13.918925 2.312669 14.011311 3.685235 14.611571 0.000000 4.389156 4.895043 7.155826 6.573026 8.890764 1.107032 2.214844 2.179419 3.225429 3.218034 3.005455 4.528244 3.397049 5.407505 3.049333 5.305889 4.283485 6.586623 4.792214 6.772718 5.449392 7.733183 5.693947 7.848086 6.304984 8.597755 0.000000 4.399620 4.880434 7.160075 6.558809 8.901482 1.106905 2.215397 2.180941 3.236305 3.227445 3.001498 4.542780 3.386986 5.421171 3.036075 5.314079 4.269243 6.594935 4.781848 6.789552 5.435686 7.745265 5.681719 7.863887 6.290976 8.603964 1.776075 0.000000 4.388961 7.155999 4.895384 8.891125 6.573541 2.214853 1.107037 3.225439 2.179419 3.217992 4.528360 3.005567 5.407739 3.397302 5.306055 3.049616 6.586874 4.283904 6.773056 4.792570 7.733531 5.449903 7.848475 5.694413 8.598145 6.305541 2.948501 2.348261 0.000000 4.399824 7.159814 4.880178 8.901091 6.558344 2.215389 1.106902 3.236321 2.180970 3.227509 4.542711 3.001359 5.421019 3.386661 5.313902 3.035802 6.594646 4.268873 6.789313 4.781421 7.744897 5.435218 7.863558 5.681228 8.603542 6.290462 2.348245 2.939915 1.776061 0.000000 2.483527 5.945389 9.598460 6.215527 10.651227 3.543278 4.494282 2.077394 4.015130 2.565832 1.101992 5.019877 2.175055 6.458591 3.504304 7.183637 4.593563 8.563093 2.604135 7.394953 4.805502 9.271362 4.019681 8.782753 6.834527 10.860699 3.979490 3.978424 5.214886 5.231304 0.000000 2.483549 9.598414 5.945397 10.651209 6.215519 4.494279 3.543265 4.015156 2.077389 2.565852 5.019887 1.101991 6.458600 2.175058 7.183601 3.504331 8.563067 4.593561 7.394983 2.604103 9.271345 4.805497 8.782778 4.019645 10.860672 6.834523 5.214784 5.231379 3.979590 3.978312 4.875907 0.000000 5.385265 2.805664 9.101394 4.480626 10.901628 2.536206 4.064955 2.954921 4.931242 4.430020 2.845394 6.305525 2.217793 7.330828 1.089166 7.287050 2.157436 8.579134 3.473427 8.677816 3.441737 9.738479 3.982112 9.816246 4.196985 10.567379 2.242476 2.229513 4.483650 4.486267 3.922532 6.838979 0.000000 5.385329 9.101369 2.805663 10.901640 4.480636 4.064991 2.536250 4.931307 2.955006 4.430092 6.305592 2.845446 7.330905 2.217800 7.287074 1.089169 8.579141 2.157447 8.677906 3.473430 9.738500 3.441758 9.816315 3.982124 10.567383 4.196971 4.483647 4.486327 2.242540 2.229499 6.839038 3.922579 6.437027 0.000000 4.724762 5.271113 11.735582 4.670087 12.909840 5.201576 6.469608 4.011436 6.240936 4.839240 2.642627 7.309007 2.176258 8.737263 3.456314 9.385293 3.867308 10.773695 1.095386 9.692728 3.389560 11.541464 2.167545 11.079834 5.685990 13.048716 5.374237 5.365819 7.132316 7.151013 2.297812 7.163157 4.376529 8.939892 0.000000 4.724738 11.735479 5.271100 12.909767 4.670083 6.469556 5.201525 6.240914 4.011401 4.839215 7.308969 2.642596 8.737224 2.176260 9.385208 3.456317 10.773614 3.867287 9.692710 1.095385 11.541394 3.389553 11.079808 2.167528 13.048632 5.685984 7.131969 7.151237 5.374560 5.365411 7.163110 2.297765 8.939785 4.376537 9.440429 0.000000 7.173244 4.500349 13.621446 2.839586 15.028216 6.812909 8.286524 5.988795 8.380427 7.100363 4.667381 9.570921 3.492277 10.947590 3.985780 11.417399 3.448415 12.803015 2.197514 12.011416 2.178081 13.701848 1.092479 13.367856 4.231077 15.009623 6.747477 6.735513 8.867197 8.883805 4.693678 9.551765 5.074486 10.821869 2.519975 11.846576 0.000000 7.173213 13.621360 4.500353 15.028155 2.839605 8.286492 6.812883 8.380414 5.988783 7.100345 9.570893 4.667358 10.947567 3.492283 11.417336 3.985788 12.802950 3.448409 12.011407 2.197511 13.701790 2.178083 13.367838 1.092480 15.009557 4.231103 8.866760 8.884162 6.747965 6.734992 9.551721 4.693626 10.821788 5.074498 11.846581 2.519954 14.193356 0.000000 9.641174 2.121656 13.557642 2.121685 15.514398 7.291230 8.792785 7.467708 9.645500 8.943001 6.751008 11.012614 5.363176 12.062412 4.342489 11.959131 3.044229 13.197043 5.329902 13.401299 3.038985 14.411516 4.348171 14.538766 1.103438 15.039183 6.721117 6.946780 9.192385 9.017118 7.495285 11.454343 4.786062 11.046842 6.346411 13.620694 4.818305 15.544542 0.000000 9.647162 2.121603 13.555336 2.121760 15.515405 7.293436 8.792684 7.471178 9.648659 8.947523 6.754756 11.016991 5.366417 12.065762 4.345382 11.959532 3.046338 13.197089 5.332759 13.406495 3.040893 14.413507 4.350453 14.543159 1.103386 15.037536 6.962967 6.710418 9.010606 9.194360 7.499808 11.460532 4.789021 11.045133 6.349320 13.627823 4.820155 15.550071 1.840483 0.000000 9.642001 13.558783 2.121619 15.515747 2.121674 8.793733 7.292083 9.646508 7.468563 8.943923 11.013721 6.751766 12.063626 5.363845 11.960277 4.343052 13.198256 3.044690 13.402622 5.330535 14.412840 3.039430 14.540148 4.348705 15.040507 1.103421 9.192864 9.018542 6.722536 6.946970 11.455439 7.496026 11.047863 4.786571 13.622034 6.347068 15.545990 4.818773 15.507624 15.395660 0.000000 9.646378 13.554162 2.121613 15.514084 2.121765 8.791784 7.292643 9.647735 7.470414 8.946673 11.015974 6.754018 12.064677 5.365738 11.958435 4.344788 13.195893 3.045867 13.405324 5.332102 14.412222 3.040434 14.541898 4.349924 15.036236 1.103400 9.009227 9.193930 6.962831 6.709058 11.459496 7.499048 11.044127 4.788487 13.626662 6.348630 15.548770 4.819711 15.392957 15.500230 1.840492 0.000000 C21H16O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 332.22169999999977 AuxInfo=1/0/N:19,20,6,7,23,24,11,12,15,16,25,26,13,14,8,9,21,22,17,18,10,1,4,5,2,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(23,24)(25,26)/CRV:1.3,2.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.1/rA:42O1OOOOCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s1s8s9;s8;s9;s11;s12;s13;s14;s2s15;s3s16;s13;s14;s4s17;s5s18;s19s21;s20s22;s2s4;s3s5;s6;s6;s7;s7;s11;s12;s15;s16;s19;s20;s23;s24;s25;s25;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6168095 0.0573467 0.0525407 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= 17766 NPrTT= 92400 LenC2= 12935 LenP2D= 40548. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 3.94D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 265 265 265 266 268 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1184.05723438610 -1183.67884123828 0.378393147820 -1184.03062231506 -0.351781076784 -1184.00259916502 0.028023150043 -1184.35790360113 -0.355304436112 -1184.37180090151 -0.013897300385 -1184.38445195921 -0.012651057697 -1184.38608498753 -0.001633028320 -1184.38673242951 -0.000647441982 -1184.38681338503 -0.000080955517 -1184.38681851129 -0.000005126258 -1184.38693933435 -0.000120823062 -1184.38693564267 0.000003691683 -1184.38693994091 -0.000004298244 -1184.38693997392 -0.000000033002 -1184.38694002127 -0.000000047354 -1184.38694002851 -0.000000007240 -1184.38694002928 -0.000000000774 -1184.38694002938 -0.000000000094 -1184.38694002933 0.000000000050 -1184.38694003 20 1.178829285809e+03 -6.747348127757e+03 2.392283995008e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=927855173. IVT= 278410 IEndB= 278410 NGot= 939524096 MDV= 24245656 LenX= 24245656 LenY= 24159951 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= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523380 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=927589473. 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= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.83D-14 1.00D-09 XBig12= 3.16D+03 5.13D+01. AX will form 126 AO Fock derivatives at one time. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 126 vectors produced by pass 1 Test12= 1.83D-14 1.00D-09 XBig12= 5.97D+02 7.21D+00. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 126 vectors produced by pass 2 Test12= 1.83D-14 1.00D-09 XBig12= 2.62D+00 1.37D-01. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 126 vectors produced by pass 3 Test12= 1.83D-14 1.00D-09 XBig12= 3.59D-03 5.58D-03. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 106 vectors produced by pass 4 Test12= 1.83D-14 1.00D-09 XBig12= 9.00D-07 9.79D-05. CalDSu: requested number of processors reduced to: 3 ShMem 1 Linda. 26 vectors produced by pass 5 Test12= 1.83D-14 1.00D-09 XBig12= 3.76D-11 6.04D-07. 2 vectors produced by pass 6 Test12= 1.83D-14 1.00D-09 XBig12= 4.28D-15 6.13D-09. InvSVY: IOpt=1 It= 1 EMax= 4.97D-14 Solved reduced A of dimension 638 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 344.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 669.962 0.001 255.981 0.296 -0.016 107.578 1265.357 0.007 559.702 1.229 -0.050 169.356 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4333.600S Sat Dec 9 06:52:44 2017 -18.82408 -18.82408 -18.82069 -18.82069 -18.73034 -10.02794 -10.02794 -9.98283 -9.98282 -9.98078 -9.98078 -9.96337 -9.93080 -9.93080 -9.92554 -9.92554 -9.92286 -9.92286 -9.91937 -9.91937 -9.91176 -9.91175 -9.91089 -9.91089 -9.91042 -9.91035 -1.04003 -1.04002 -0.95699 -0.95699 -0.92135 -0.80083 -0.80042 -0.77042 -0.73383 -0.71871 -0.70108 -0.69942 -0.68327 -0.66220 -0.63382 -0.62964 -0.59625 -0.59281 -0.57635 -0.57265 -0.56247 -0.55391 -0.50296 -0.48158 -0.47919 -0.47803 -0.47152 -0.47151 -0.47148 -0.46055 -0.43777 -0.43262 -0.42302 -0.41850 -0.41185 -0.40915 -0.40446 -0.38577 -0.37654 -0.37430 -0.37079 -0.37008 -0.36236 -0.35138 -0.34205 -0.33917 -0.33410 -0.33136 -0.32798 -0.32785 -0.32714 -0.32687 -0.31839 -0.31509 -0.30568 -0.30504 -0.30101 -0.30017 -0.24561 -0.24470 -0.21979 -0.21972 -0.19032 -0.18827 -0.18375 -0.10934 -0.06381 -0.04657 -0.04461 -0.01691 0.01579 0.01581 0.02105 0.04098 0.04112 0.05739 0.05978 0.06076 0.07944 0.08955 0.09253 0.09361 0.09926 0.10066 0.10648 0.11928 0.12353 0.12874 0.13119 0.14050 0.14545 0.15139 0.16164 0.16504 0.16941 0.16943 0.17462 0.18381 0.18985 0.19275 0.20244 0.21878 0.22210 0.22310 0.22336 0.22426 0.23586 0.23600 0.24198 0.24221 0.24601 0.25485 0.25864 0.26498 0.27540 0.27859 0.27903 0.28241 0.28309 0.28794 0.28906 0.30569 0.31239 0.31319 0.31502 0.32672 0.32867 0.33263 0.33675 0.33954 0.34290 0.35017 0.35160 0.35736 0.36540 0.36745 0.36913 0.37001 0.37744 0.37985 0.38652 0.38900 0.39564 0.40118 0.41025 0.41439 0.41624 0.42043 0.42425 0.42970 0.43345 0.43399 0.43632 0.46995 0.47363 0.48428 0.48578 0.49034 0.49209 0.49380 0.50456 0.51096 0.51452 0.52818 0.55209 0.55601 0.57021 0.57102 0.57343 0.59827 0.60517 0.61117 0.61557 0.62091 0.64137 0.64709 0.66774 0.66961 0.69840 0.73290 0.73971 0.74096 0.74375 0.76089 0.76897 0.77357 0.77808 0.79199 0.80229 0.80325 0.81833 0.81957 0.82299 0.83366 0.84031 0.84676 0.91403 0.92772 0.93230 0.94179 0.94195 0.94715 0.95403 0.96297 0.98793 0.99298 1.01111 1.02136 1.03430 1.04306 1.05576 1.05653 1.06094 1.06594 1.08265 1.08273 1.09486 1.11759 1.13785 1.14256 1.17253 1.17486 1.18447 1.18506 1.21404 1.21699 1.23883 1.25898 1.35290 1.36718 1.42700 1.43127 1.45990 1.47162 1.54773 1.68272 1.74010 1.74080 1.74494 1.75689 22.24790 22.35961 22.44072 22.44692 22.46628 22.50629 22.53278 22.54717 22.55591 22.57827 22.59799 22.61675 22.63928 22.69002 22.69353 22.71036 22.71847 22.77040 22.77634 22.79821 22.81060 41.51871 41.52116 41.53036 41.53062 41.56643 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O O O O O C C C C C 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 -0.227874 -0.267232 -0.267229 -0.255638 -0.255640 -0.560639 -0.560643 0.300135 0.300139 -0.184603 -0.450564 -0.450562 0.528724 0.528713 -0.444554 -0.444546 0.173225 0.173229 -0.430290 -0.430291 0.163473 0.163472 -0.348382 -0.348379 -0.203441 -0.203443 0.237951 0.237506 0.237941 0.237513 0.272172 0.272171 0.273293 0.273290 0.243725 0.243723 0.255154 0.255153 0.240772 0.240851 0.240796 0.240828 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 23 24 25 26 O O O O O C C C C C C C C C C C C C C C C C C C C C -0.227874 -0.267232 -0.267229 -0.255638 -0.255640 -0.085182 -0.085189 0.300135 0.300139 -0.184603 -0.178392 -0.178391 0.528724 0.528713 -0.171261 -0.171255 0.173225 0.173229 -0.186565 -0.186568 0.163473 0.163472 -0.093229 -0.093226 0.278183 0.278181 0.00000 -1.18899240e-05 -1.77335841e+00 -1.26806246e-03 6.69961990e+02 1.37982297e-03 2.55981246e+02 2.96200858e-01 -1.58070460e-02 1.07578236e+02 -39.9465 -39.3012 -4.7228 -0.0011 -0.0007 0.0008 2.4039 7.6277 15.3707 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -39.9414 -39.3007 15.3612 19.8873 34.9278 58.4604 62.2664 95.1205 96.6682 142.2434 145.0354 191.8859 197.4235 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