Gaussian 09 GINC-KIMIK2034 CBGUSER 000193307 EM64L-G09RevD.01 22-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 292.11169999999987 0 1 AuxInfo=1/0/N:20,21,17,19,14,18,13,16,12,15,11,10,7,9,8,5,6,4,3,1,2/rA:41OOOOOOOOOOCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s1s2;s4s11;s5s12;s1s13;s2s3;s6s15;s7s11;s8s16;s9s18;s10s14;s3s19;s12;s13;s14;s15;s16;s17;s17;s18;s19;s20;s20;s21;s21;s4;s5;s6;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23686.inp" -scrdir="/scratch/" chk=000193307.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 000193307 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 16 16 16 16 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 11 14 11 15 15 21 12 35 13 36 16 37 17 38 18 39 19 40 20 41 12 17 13 22 14 23 20 24 16 25 18 26 27 28 19 29 21 30 31 32 33 34 1.4173 1.4623 1.4316 1.4217 1.4432 1.442 1.4164 0.9849 1.4329 0.9825 1.4311 0.9981 1.4194 0.9911 1.424 0.9785 1.4218 0.9946 1.4276 0.9866 1.5625 1.547 1.5541 1.1127 1.5469 1.1069 1.5317 1.1205 1.5461 1.1069 1.5484 1.114 1.1092 1.1104 1.5472 1.1212 1.5389 1.1193 1.1068 1.1075 1.1113 1.1034 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 15 12 13 16 17 18 19 20 1 1 1 2 2 12 4 4 4 11 11 13 5 5 5 12 12 14 1 1 1 13 13 20 2 2 2 3 3 16 6 6 6 15 15 18 7 7 7 11 11 27 8 8 8 16 16 19 9 9 9 18 18 21 10 10 10 14 14 31 3 3 3 19 19 33 1 2 3 4 5 6 7 8 9 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 14 15 21 35 36 37 38 39 40 41 2 12 17 12 17 17 11 13 22 13 22 22 12 14 23 14 23 23 13 20 24 20 24 24 3 16 25 16 25 25 15 18 26 18 26 26 11 27 28 27 28 28 16 19 29 19 29 29 18 21 30 21 30 30 14 31 32 31 32 32 19 33 34 33 34 34 111.0839 122.4739 114.0337 111.4264 110.4083 109.9068 110.7528 111.7798 110.1576 109.9975 111.4357 105.9436 108.5141 111.2613 102.7601 116.9967 112.0868 111.5224 103.3443 104.581 112.6078 112.9423 108.7548 105.474 110.1797 105.6819 112.0179 114.3612 106.0475 105.1589 106.4364 115.5457 111.3739 111.5089 104.2887 102.7036 112.8658 109.0116 110.3872 116.6596 110.4687 106.7287 105.6082 110.6318 112.1459 111.007 112.7146 109.4338 103.2765 109.9762 110.433 110.8506 110.0396 111.2589 103.0316 112.6616 109.5412 109.8734 109.3944 110.5644 102.6452 113.2794 110.1652 110.2717 109.8298 109.6822 102.8553 111.4141 112.4152 110.3032 113.733 101.2382 108.7748 110.6303 112.121 109.7893 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 14 14 14 11 11 11 15 15 15 11 11 11 21 21 21 15 15 15 35 35 35 36 36 36 37 37 37 38 38 38 39 39 39 40 40 40 41 41 41 1 1 1 2 2 2 17 17 17 1 1 1 2 2 2 12 12 12 4 4 4 11 11 11 22 22 22 5 5 5 12 12 12 23 23 23 1 1 1 13 13 13 24 24 24 2 2 2 3 3 3 25 25 25 6 6 6 15 15 15 26 26 26 8 8 8 16 16 16 29 29 29 9 9 9 18 18 18 30 30 30 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 11 11 11 14 14 14 11 11 11 15 15 15 15 15 15 21 21 21 12 12 12 13 13 13 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 12 12 12 12 12 12 12 12 12 17 17 17 17 17 17 17 17 17 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 20 20 20 20 20 20 20 20 20 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 2 12 17 13 20 24 1 12 17 3 16 25 2 16 25 19 33 34 11 13 22 12 14 23 15 18 26 11 27 28 16 19 29 18 21 30 14 31 32 4 13 22 4 13 22 4 13 22 7 27 28 7 27 28 7 27 28 5 14 23 5 14 23 5 14 23 1 20 24 1 20 24 1 20 24 10 31 32 10 31 32 10 31 32 6 18 26 6 18 26 6 18 26 8 19 29 8 19 29 8 19 29 9 21 30 9 21 30 9 21 30 3 33 34 3 33 34 3 33 34 93.7609 -27.3915 -153.7996 22.2729 145.1488 -96.4284 -59.5372 58.4598 -175.5572 75.2898 -171.0065 -44.5481 172.1455 63.0118 -66.3593 -55.4644 -174.1347 70.2628 57.3762 -59.5009 178.8852 90.6595 -156.3742 -32.4747 -4.04 116.2857 -125.5099 -48.6398 74.0726 -167.8249 70.2541 -55.3354 -173.0103 -53.43 71.9912 -170.4006 -63.7215 59.0434 176.4063 -99.9873 20.9868 143.9858 138.7477 -100.2782 22.7208 21.0883 142.0624 -94.9386 -96.825 140.7668 18.1125 21.2741 -101.1341 136.2116 143.4584 21.0502 -101.6041 -133.6322 113.5388 -11.6079 105.0202 -7.8088 -132.9555 -17.7616 -130.5906 104.2627 -122.6005 121.3555 -7.2126 -7.4985 -123.5426 107.8893 116.1828 0.1387 -128.4294 93.2231 -28.5129 -152.9116 -150.2307 88.0334 -36.3653 -21.7292 -143.4651 92.1362 -50.9104 -168.8687 66.6044 59.2878 -58.6705 176.8026 -174.8893 67.1524 -57.3746 163.6449 -71.5677 51.0538 -76.1341 48.6532 171.2748 49.0396 173.827 -63.5515 -152.6432 83.5179 -40.5248 83.2392 -40.5997 -164.6424 -39.1958 -163.0347 72.9226 -80.3539 32.7875 155.7124 42.8427 155.9841 -81.091 166.8273 -80.0313 42.8936 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 246 246 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 41 41 41 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13861 NPrTT= 70626 LenC2= 12517 LenP2D= 40016. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 1.81D-03 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00278 0.00306 0.00362 0.00429 0.00623 0.00688 0.00825 0.00983 0.01104 0.01218 0.01298 0.01378 0.01407 0.01504 0.01591 0.01793 0.02984 0.03386 0.03689 0.03738 0.03934 0.04685 0.04833 0.04940 0.04976 0.05092 0.05118 0.05174 0.05460 0.05501 0.05815 0.05868 0.05928 0.05980 0.06113 0.06315 0.06561 0.06606 0.06700 0.07008 0.07184 0.07238 0.07907 0.08128 0.09396 0.10237 0.10775 0.11262 0.11512 0.11663 0.11784 0.12496 0.13143 0.13626 0.13669 0.13867 0.15717 0.15910 0.15997 0.16005 0.16090 0.16307 0.16360 0.17001 0.17280 0.17499 0.17691 0.18110 0.19006 0.20573 0.20757 0.22338 0.23187 0.23838 0.25284 0.26672 0.27207 0.27317 0.27792 0.28504 0.29001 0.29857 0.30249 0.31468 0.31590 0.31801 0.32211 0.32350 0.32457 0.32527 0.32684 0.32864 0.32931 0.32958 0.33090 0.33292 0.34422 0.36497 0.37617 0.38829 0.39829 0.40549 0.40786 0.41425 0.41783 0.42542 0.42597 0.42907 0.42999 0.48445 0.48672 0.49478 0.50130 0.50424 0.50898 0.51600 0.58136 RFO step: Lambda=-4.38558304D-07. 1 2 0.00124949 0.00000068 0.00000055 0.00000018 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 2.74165 2.82813 2.82337 2.73285 2.77099 2.80281 2.76916 1.87573 2.78199 1.87142 2.78155 1.87357 2.75022 1.87557 2.78479 1.87518 2.75882 1.89216 2.75599 1.87560 2.95785 2.91060 2.96350 2.08045 2.92509 2.09618 2.88886 2.08753 2.91423 2.10117 2.93122 2.09300 2.09536 2.08005 2.93776 2.07990 2.91823 2.08830 2.10445 2.08562 2.07893 2.10783 1.91456 2.09791 1.94082 1.91160 1.91105 1.89040 1.88013 1.91975 1.86633 1.88513 1.97921 1.81750 1.90674 1.95857 1.77773 2.02991 1.95577 1.94221 1.82015 1.83680 1.95268 1.95959 1.98888 1.87685 1.91706 1.84049 1.88191 1.95899 1.84500 1.84933 1.88919 2.01914 1.92777 1.92590 1.87557 1.86848 1.94547 1.94345 1.91436 1.91610 1.93519 1.86897 1.92842 1.91379 1.90456 1.91262 1.94966 1.95236 1.84827 1.88474 1.92847 1.90017 1.91395 1.97097 1.83010 1.92641 1.90992 1.90965 1.92998 1.95035 1.84911 1.93094 1.90193 1.89897 1.94274 1.94183 1.84406 1.91137 1.92046 1.90211 1.95838 1.83089 1.91358 1.91486 1.94020 1.90225 1.56526 -0.56870 -2.74842 0.44804 2.59975 -1.61764 -1.05434 0.99917 -3.10076 1.50893 -2.68476 -0.58910 3.09504 1.05399 -1.07050 -1.01117 -3.08908 1.15372 0.96347 -1.08782 3.07891 1.33936 -2.91058 -0.77407 0.81783 2.90507 -1.29613 -0.67151 1.44363 -2.77191 1.30069 -0.85556 -2.93342 -0.78088 1.37833 -2.83923 -0.89832 1.23875 -2.98262 -1.65367 0.45961 2.59233 2.48201 -1.68789 0.44483 0.44502 2.55830 -1.59216 -1.08003 3.04922 0.97275 1.01800 -1.13593 3.07079 -3.13013 0.99913 -1.07735 -2.30214 1.92676 -0.16926 1.85891 -0.19537 -2.29139 -0.26934 -2.32362 1.86355 -2.25946 1.98364 -0.21968 -0.13112 -2.17120 1.90867 1.91337 -0.12671 -2.33003 1.08096 -1.07357 3.11918 3.11862 0.96408 -1.12635 -0.96030 -3.11484 1.07792 -1.01087 -3.07105 1.11710 1.03449 -1.02569 -3.12072 -3.12522 1.09778 -0.99725 2.94852 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-0.00024 -0.00036 -0.00023 -0.00005 -0.00059 -0.00046 -0.00028 -0.00065 -0.00052 -0.00035 0.00086 0.00083 0.00051 0.00055 0.00052 0.00020 0.00060 0.00057 0.00025 0.00014 0.00003 0.00004 0.00003 -0.00008 -0.00008 0.00046 0.00035 0.00035 -0.00040 -0.00057 -0.00038 -0.00035 -0.00052 -0.00034 -0.00046 -0.00063 -0.00044 2.74160 2.82833 2.82369 2.73279 2.77102 2.80311 2.76934 1.87576 2.78209 1.87145 2.78159 1.87370 2.75037 1.87560 2.78479 1.87521 2.75885 1.89205 2.75597 1.87565 2.95777 2.91061 2.96346 2.08041 2.92499 2.09615 2.88900 2.08756 2.91386 2.10120 2.93119 2.09305 2.09534 2.08011 2.93774 2.07988 2.91836 2.08826 2.10452 2.08557 2.07889 2.10775 1.91469 2.09796 1.94091 1.91146 1.91098 1.88984 1.88001 1.91964 1.86663 1.88510 1.97913 1.81756 1.90674 1.95875 1.77770 2.02977 1.95569 1.94210 1.82021 1.83690 1.95264 1.95965 1.98902 1.87678 1.91704 1.84051 1.88185 1.95898 1.84507 1.84920 1.88921 2.01897 1.92783 1.92607 1.87540 1.86855 1.94575 1.94333 1.91445 1.91596 1.93491 1.86900 1.92873 1.91380 1.90471 1.91240 1.94980 1.95229 1.84840 1.88487 1.92812 1.90018 1.91415 1.97091 1.83042 1.92628 1.90966 1.90959 1.92996 1.95043 1.84910 1.93097 1.90181 1.89902 1.94285 1.94194 1.84418 1.91120 1.92031 1.90209 1.95838 1.83071 1.91351 1.91494 1.94032 1.90229 1.56610 -0.56807 -2.74765 0.44721 2.59869 -1.61857 -1.05540 0.99827 -3.10176 1.50960 -2.68429 -0.58859 3.09495 1.05399 -1.07030 -1.01078 -3.08867 1.15422 0.96272 -1.08856 3.07812 1.33839 -2.91150 -0.77506 0.81680 2.90391 -1.29737 -0.66930 1.44607 -2.76942 1.29858 -0.85760 -2.93556 -0.77966 1.37964 -2.83783 -0.89721 1.23980 -2.98146 -1.65371 0.45946 2.59229 2.48193 -1.68809 0.44474 0.44493 2.55811 -1.59225 -1.08025 3.04891 0.97255 1.01767 -1.13635 3.07048 -3.13034 0.99883 -1.07753 -2.30255 1.92635 -0.16963 1.85860 -0.19569 -2.29167 -0.26970 -2.32398 1.86322 -2.25892 1.98440 -0.21906 -0.13044 -2.17030 1.90943 1.91398 -0.12588 -2.32933 1.08063 -1.07401 3.11898 3.11817 0.96354 -1.12666 -0.96067 -3.11531 1.07768 -1.01123 -3.07128 1.11705 1.03390 -1.02615 -3.12101 -3.12587 1.09726 -0.99759 2.94938 -1.15164 0.95056 -1.23319 0.94897 3.05117 0.85697 3.03914 -1.14185 -2.87348 1.23923 -0.84785 1.26024 -0.91023 -2.99732 -0.84201 -3.01248 1.18362 -1.22041 0.80731 2.91279 0.93832 2.96603 -1.21168 3.02708 -1.22839 0.87709 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000191 0.000030 0.006670 0.001250 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.121844e-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 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 11 14 11 15 15 21 12 35 13 36 16 37 17 38 18 39 19 40 20 41 12 17 13 22 14 23 20 24 16 25 18 26 27 28 19 29 21 30 31 32 33 34 1.4508 1.4966 1.4941 1.4462 1.4663 1.4832 1.4654 0.9926 1.4722 0.9903 1.4719 0.9915 1.4554 0.9925 1.4736 0.9923 1.4599 1.0013 1.4584 0.9925 1.5652 1.5402 1.5682 1.1009 1.5479 1.1093 1.5287 1.1047 1.5421 1.1119 1.5511 1.1076 1.1088 1.1007 1.5546 1.1006 1.5443 1.1051 1.1136 1.1037 1.1001 1.1154 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = 0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 11 11 15 12 13 16 17 18 19 20 1 1 1 2 2 12 4 4 4 11 11 13 5 5 5 12 12 14 1 1 1 13 13 20 2 2 2 3 3 16 6 6 6 15 15 18 7 7 7 11 11 27 8 8 8 16 16 19 9 9 9 18 18 21 10 10 10 14 14 31 3 3 3 19 19 33 1 2 3 4 5 6 7 8 9 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 14 15 21 35 36 37 38 39 40 41 2 12 17 12 17 17 11 13 22 13 22 22 12 14 23 14 23 23 13 20 24 20 24 24 3 16 25 16 25 25 15 18 26 18 26 26 11 27 28 27 28 28 16 19 29 19 29 29 18 21 30 21 30 30 14 31 32 31 32 32 19 33 34 33 34 34 109.6964 120.2016 111.2009 109.5267 109.4949 108.3119 107.7237 109.9937 106.9327 108.0099 113.4006 104.1348 109.2482 112.2178 101.8564 116.3053 112.0573 111.2803 104.2868 105.2411 111.8806 112.2764 113.9542 107.5354 109.8393 105.4525 107.8253 112.2421 105.7109 105.9589 108.2428 115.6883 110.4532 110.3461 107.4623 107.0562 111.4672 111.3515 109.6845 109.7843 110.8783 107.0843 110.4905 109.6522 109.1234 109.5851 111.7073 111.8618 105.8981 107.9875 110.493 108.872 109.6614 112.9285 104.8569 110.3751 109.4303 109.4149 110.5799 111.7466 105.9464 110.6347 108.9726 108.8032 111.3107 111.2586 105.6566 109.5132 110.0345 108.983 112.207 104.9021 109.6402 109.7131 111.1653 108.9907 -DE/DX = 0.0|-DE/DX = 0.0002|-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 = 0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 14 14 14 11 11 11 15 15 15 11 11 11 21 21 21 15 15 15 35 35 35 36 36 36 37 37 37 38 38 38 39 39 39 40 40 40 41 41 41 1 1 1 2 2 2 17 17 17 1 1 1 2 2 2 12 12 12 4 4 4 11 11 11 22 22 22 5 5 5 12 12 12 23 23 23 1 1 1 13 13 13 24 24 24 2 2 2 3 3 3 25 25 25 6 6 6 15 15 15 26 26 26 8 8 8 16 16 16 29 29 29 9 9 9 18 18 18 30 30 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 11 11 11 14 14 14 11 11 11 15 15 15 15 15 15 21 21 21 12 12 12 13 13 13 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 12 12 12 12 12 12 12 12 12 17 17 17 17 17 17 17 17 17 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 20 20 20 20 20 20 20 20 20 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 2 12 17 13 20 24 1 12 17 3 16 25 2 16 25 19 33 34 11 13 22 12 14 23 15 18 26 11 27 28 16 19 29 18 21 30 14 31 32 4 13 22 4 13 22 4 13 22 7 27 28 7 27 28 7 27 28 5 14 23 5 14 23 5 14 23 1 20 24 1 20 24 1 20 24 10 31 32 10 31 32 10 31 32 6 18 26 6 18 26 6 18 26 8 19 29 8 19 29 8 19 29 9 21 30 9 21 30 9 21 30 3 33 34 3 33 34 3 33 89.6825 -32.5841 -157.4727 25.6709 148.955 -92.6841 -60.4094 57.2484 -177.6603 86.4553 -153.8254 -33.7529 177.3329 60.3892 -61.335 -57.9361 -176.9915 66.1036 55.2027 -62.3273 176.4088 76.7398 -166.764 -44.3509 46.8584 166.4482 -74.2625 -38.4749 82.7141 -158.8186 74.5239 -49.0197 -168.0726 -44.7414 78.9726 -162.6759 -51.4697 70.9751 -170.8914 -94.7484 26.3338 148.5298 142.2088 -96.709 25.487 25.4977 146.5799 -91.2241 -61.8814 174.7076 55.7345 58.3272 -65.0838 175.9431 -179.3433 57.2457 -61.7274 -131.9029 110.3955 -9.6977 106.5079 -11.1937 -131.2869 -15.4319 -133.1334 106.7734 -129.4576 113.6543 -12.5865 -7.5124 -124.4005 109.3587 109.6281 -7.26 -133.5008 61.9346 -61.5112 178.716 178.6836 55.2378 -64.535 -55.0213 -178.4671 61.7601 -57.9187 -175.9583 64.0051 59.2718 -58.7678 -178.8044 -179.0619 62.8984 -57.1381 168.9376 -66.0319 54.4335 -70.6879 54.3426 174.808 49.0666 174.0971 -65.4376 -164.6467 71.001 -48.5805 72.2048 -52.1475 -171.729 -48.2698 -172.6221 67.7964 -69.9014 46.288 166.9124 53.7817 169.971 -69.4046 173.4651 -70.3456 -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 = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 0 292.11169999999987 AuxInfo=1/0/N:20,21,17,19,14,18,13,16,12,15,11,10,7,9,8,5,6,4,3,1,2/rA:41OOOOOOOOOOCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s1s2;s4s11;s5s12;s1s13;s2s3;s6s15;s7s11;s8s16;s9s18;s10s14;s3s19;s12;s13;s14;s15;s16;s17;s17;s18;s19;s20;s20;s21;s21;s4;s5;s6;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.353957 0.000000 2.806066 2.262080 0.000000 3.220637 3.601321 5.170771 0.000000 3.379060 3.603795 3.531850 3.531000 0.000000 4.606750 2.634753 2.850324 6.175376 5.554267 0.000000 3.227419 2.463900 4.244592 4.178722 5.717155 3.744829 0.000000 6.005512 4.365378 3.702694 6.903056 4.664972 3.630448 6.591936 0.000000 5.808606 4.700322 3.127880 8.111579 6.262841 2.990919 6.199598 3.626454 0.000000 3.124167 5.183471 4.253579 5.535321 4.384916 6.891325 6.184378 7.494092 6.799545 0.000000 1.417300 1.431566 3.006945 2.472253 3.315151 4.024976 2.470532 5.510611 5.868844 4.480950 0.000000 2.380488 2.472443 3.824865 1.416443 2.429063 5.037061 3.800772 5.588591 6.763685 4.834410 1.562488 0.000000 2.404521 3.297411 3.699682 2.456938 1.432927 5.689278 4.929365 5.666342 6.749316 3.768772 2.465578 1.554064 0.000000 1.462272 3.155846 2.950229 3.425063 2.372543 5.333883 4.605431 5.828918 6.033272 2.422262 2.374461 2.471354 1.546900 0.000000 2.989040 1.421737 1.443206 4.416850 3.112865 2.446589 3.822380 3.101229 3.770049 5.146167 2.501259 3.059035 3.369728 3.225291 0.000000 4.373339 2.319174 2.434556 5.573662 4.447551 1.431051 4.239707 2.436439 3.198769 6.568823 3.706012 4.320101 4.846042 4.763343 1.546107 0.000000 2.407132 2.328256 4.198886 2.841066 4.799616 4.477171 1.419387 6.662158 6.726092 5.439410 1.546973 2.651217 3.806076 3.678584 3.709147 4.553163 0.000000 5.426205 3.707833 2.910048 6.818755 4.955089 2.391837 5.710743 1.423994 2.424161 7.052833 5.004999 5.479216 5.675781 5.526110 2.544582 1.548355 6.008093 0.000000 5.298261 4.163679 2.496799 7.300231 5.082102 3.035539 6.124797 2.453432 1.421848 6.295811 5.287457 5.901937 5.769649 5.265607 2.938498 2.576293 6.385666 1.547213 0.000000 2.378139 4.545840 4.202311 4.192751 3.536870 6.675347 5.536648 7.257440 7.132636 1.427563 3.573863 3.651969 2.604285 1.531652 4.710006 6.229105 4.545402 6.931050 6.475594 0.000000 4.100523 3.591497 1.442035 6.373729 4.033009 3.470978 5.634619 3.236363 2.434554 4.770829 4.388492 4.979680 4.587695 3.886958 2.420230 2.923357 5.635548 2.577619 1.538904 4.993977 0.000000 3.292281 2.569770 4.033636 1.992965 2.497612 4.836028 4.157666 4.989948 6.697248 5.741588 2.239672 1.112690 2.236356 3.323002 2.935469 3.934781 3.232374 5.063232 5.741096 4.629190 5.056171 0.000000 3.168449 4.326589 4.766325 2.516704 2.091117 6.780752 5.705811 6.639117 7.818869 3.992258 3.321941 2.220381 1.106888 2.242914 4.472571 5.932751 4.444899 6.743136 6.818669 2.690043 5.593651 2.897298 0.000000 2.078718 3.197591 2.213035 4.325460 2.366651 4.914624 4.990546 5.106559 5.141085 2.485631 2.909029 3.151012 2.216289 1.120530 2.813306 4.287996 4.315887 4.787216 4.328545 2.204556 2.876789 3.753727 3.038182 0.000000 3.242211 2.114147 2.102646 4.103698 2.178668 3.447593 4.568615 2.979021 4.481303 5.126364 2.758638 2.712030 2.779240 3.037893 1.106912 2.269687 4.157324 2.943586 3.380351 4.550794 2.748234 2.427602 3.828823 2.655501 0.000000 4.917857 2.654117 3.416602 5.471027 4.720921 2.036394 4.373053 2.641914 4.182371 7.359136 3.970212 4.358533 5.125502 5.335525 2.220394 1.114047 4.663092 2.207990 3.541720 6.845706 3.957095 3.738118 6.151204 5.016079 2.647200 0.000000 3.272404 2.936898 5.025618 2.451080 5.071148 5.072900 2.071887 7.029423 7.531372 6.266309 2.189963 2.694488 4.088407 4.340057 4.284571 5.025367 1.109225 6.526151 7.098809 5.212928 6.429566 3.075145 4.583159 5.058892 4.566547 4.895237 0.000000 2.432554 3.193098 4.692292 3.232161 5.303639 5.274435 1.992878 7.543872 7.276480 5.093698 2.196704 3.254848 4.128436 3.751942 4.489512 5.447120 1.110405 6.835051 7.020091 4.250748 6.121426 4.056339 4.609652 4.505856 4.933672 5.678137 1.827614 0.000000 6.364741 4.489852 3.874444 7.705338 6.042091 2.574430 6.210963 2.001188 2.545777 8.074220 5.867686 6.417070 6.737815 6.584925 3.510562 2.194470 6.701399 1.121159 2.197781 7.985862 3.520707 5.940951 7.810052 5.864560 3.990144 2.571810 7.183462 7.557866 0.000000 6.212998 5.192424 3.439453 8.142435 5.573828 4.082049 7.232099 2.597085 1.992816 6.855155 6.261696 6.729142 6.439766 5.988703 3.883176 3.527018 7.437460 2.200170 1.119316 7.127986 2.194244 6.519204 7.432021 4.973537 4.106777 4.367919 8.126880 8.064598 2.630699 0.000000 2.423155 4.747532 4.790190 4.030129 4.300742 6.984271 5.232599 7.991365 7.735430 2.080207 3.580824 3.797295 3.112173 2.192909 5.212283 6.691923 4.190247 7.567603 7.194548 1.106802 5.764567 4.878368 3.083611 3.062875 5.174675 7.248302 4.828644 3.662027 8.577430 7.941999 0.000000 3.327427 5.333460 4.967709 4.458200 3.533982 7.518946 6.473935 7.669839 7.879520 1.991993 4.342948 4.047130 2.750390 2.205945 5.376250 6.917269 5.377222 7.527992 7.090466 1.107507 5.601306 4.948305 2.453038 2.794078 5.009345 7.474361 5.903612 5.126271 8.620398 7.632201 1.817211 0.000000 4.305901 4.233323 1.984730 6.967780 4.743695 4.061255 5.973595 4.274991 2.535820 4.431586 4.879324 5.628230 5.123646 4.127638 3.290933 3.826019 6.026498 3.501945 2.192810 4.957874 1.111324 5.874263 6.067214 3.097275 3.711052 4.910982 6.933918 6.340068 4.301831 2.679647 5.703867 5.622058 0.000000 4.313916 4.018866 2.078757 6.272457 3.422361 4.315710 6.257819 3.201824 3.364400 4.642509 4.626503 4.880739 4.229655 3.727577 2.754398 3.469455 6.034706 3.032932 2.205587 4.799945 1.103419 4.914862 5.142793 2.666543 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3.021385 0.000000 3.162392 2.122411 2.117750 4.131263 2.134299 3.439779 4.758525 2.729432 4.362285 5.057337 2.701941 2.674227 2.602321 2.845828 1.111893 2.185243 4.115382 2.791123 3.310944 4.340011 2.696412 2.493911 3.676546 2.446552 0.000000 4.933534 2.676431 3.430148 5.261876 4.317588 2.129473 5.161683 2.639121 4.098265 7.292135 3.900180 4.063037 4.730626 5.138324 2.173481 1.107569 4.692365 2.187349 3.508215 6.666337 3.920671 3.355776 5.723456 4.835068 2.491194 0.000000 3.382160 2.597168 4.881970 2.936275 5.234110 4.768266 2.132913 6.549722 7.092297 6.171181 2.157904 2.849031 4.302624 4.515421 3.983473 4.614826 1.108815 6.120771 6.781436 5.574344 6.267314 3.025092 4.875582 5.076750 4.336757 4.384513 0.000000 2.669726 3.345592 5.192510 2.650384 5.283572 5.937943 2.051159 7.451294 7.848252 5.030888 2.184245 2.919185 4.000896 3.902377 4.655090 5.706583 1.100717 7.096722 7.476195 4.522942 6.614404 3.646751 4.329271 4.710961 4.872617 5.690387 1.797386 0.000000 6.557886 4.571466 3.919597 7.549843 5.587413 2.622813 7.021199 2.052995 2.641850 8.315753 5.917814 6.196962 6.394240 6.507545 3.481767 2.180201 6.862553 1.100635 2.183045 7.937054 3.495170 5.612845 7.431077 5.804794 3.810905 2.550131 6.742405 7.886261 0.000000 6.442881 5.257118 3.448309 8.187005 5.446448 3.988215 7.605093 2.692126 2.058884 7.317881 6.366696 6.723773 6.360349 6.060763 3.890597 3.497971 7.571666 2.180605 1.105080 7.204589 2.169340 6.475442 7.361015 5.067191 4.062065 4.332857 7.813936 8.473951 2.558701 0.000000 2.660368 4.983525 5.260591 3.756782 4.027834 7.592103 5.172311 7.500094 8.311896 2.131866 3.739786 3.633124 2.826901 2.171278 5.326843 6.847618 4.505399 7.603061 7.508594 1.113627 6.122871 4.680512 2.553310 3.093287 4.951898 7.136952 5.387886 4.106404 8.670154 8.159863 0.000000 3.391643 5.382476 4.952136 4.802060 3.476389 7.618497 6.259514 6.837774 7.798833 2.052749 4.496194 4.257928 2.902092 2.170500 5.230705 6.716194 5.650337 7.109422 6.834679 1.103662 5.390861 5.108812 2.767344 2.525833 4.678337 7.123494 6.483732 5.524459 8.208751 7.277278 1.804948 0.000000 4.765623 4.407442 2.061391 7.285997 4.920171 4.188349 6.181135 4.153067 2.646422 5.101401 5.188100 5.883695 5.356676 4.484241 3.342959 3.885544 6.356672 3.496276 2.177410 5.353060 1.100123 6.066233 6.330607 3.440797 3.682968 4.929841 6.931823 7.104501 4.320601 2.568651 6.364905 5.560277 0.000000 4.444317 4.054394 2.134499 6.338329 3.399005 4.312062 6.342592 2.913130 3.443544 5.031678 4.687844 4.909781 4.195085 3.755420 2.741051 3.401282 6.099404 2.891050 2.207427 4.795814 1.115414 4.952956 5.131661 2.713774 2.528857 4.205314 6.558817 6.805049 3.903226 2.467830 5.778669 4.811658 1.803621 0.000000 2.956465 4.087108 5.650328 0.992592 4.077961 6.870126 4.152646 7.180807 8.538833 4.810874 2.668072 2.026055 2.709269 3.289662 4.948514 6.139459 2.852266 7.289804 7.782456 3.727698 6.811956 2.878484 2.506759 4.318810 4.627594 5.975942 3.209867 2.315730 8.184045 8.613010 3.093874 4.422583 7.429993 6.619688 0.000000 4.317341 4.399741 4.676834 3.736871 0.990313 6.141272 6.546462 4.159199 6.928524 5.526775 4.069846 2.874393 2.030041 3.298631 3.891992 4.762227 5.441884 5.038278 5.638706 4.265640 4.926589 2.707709 2.305582 3.400218 2.806839 4.609843 5.604409 5.750904 5.951007 6.024252 4.606971 4.115104 5.794335 4.174096 4.280086 0.000000 4.612866 2.363449 3.057854 5.920210 5.661729 0.991453 3.797569 4.465078 3.526960 6.949920 3.793536 4.807069 5.597323 5.381902 2.559364 2.016579 4.070920 3.288076 3.759488 6.765087 3.991058 4.571528 6.650029 5.078169 3.593877 2.479209 3.981222 5.165542 3.580711 4.830469 7.231464 7.483005 4.601830 4.785348 6.342983 6.257680 0.000000 2.956477 2.236565 3.605745 4.698028 5.695345 3.792736 0.992509 6.402561 5.597323 5.325504 2.497802 4.017780 4.905118 4.326143 3.447864 4.164439 1.995641 5.537057 5.664137 5.314718 5.060174 4.411090 5.735009 4.503371 4.270800 4.531502 2.533099 2.849630 6.183889 6.750192 5.477107 6.306657 5.403131 5.684019 4.691765 6.406090 2.918574 0.000000 5.279280 4.163160 3.310342 6.063337 3.103779 4.122128 6.878562 0.992303 4.053429 6.589765 4.936115 4.685057 4.291759 4.629883 2.814368 2.779876 6.315431 2.038695 2.649129 5.929050 2.744301 4.241372 5.186082 3.923048 2.235638 3.058296 6.416597 7.098710 2.886546 2.814986 6.697950 5.921319 3.764480 2.229316 6.648711 3.420408 4.742305 6.262186 0.000000 5.747468 4.053105 2.879669 7.697183 6.189469 1.909847 5.784761 3.958662 1.001289 7.258724 5.440813 6.340027 6.550689 6.065731 3.287024 2.619388 6.159149 2.517146 1.996345 7.326454 2.801572 6.157142 7.658174 5.312370 4.163559 3.604466 6.330248 7.183956 2.667880 2.865904 8.104398 7.808881 3.089073 3.820920 8.064837 6.886654 2.603734 4.810472 4.279145 0.000000 2.411384 4.625024 4.251773 5.198415 4.973109 6.759160 4.457017 7.417998 7.063363 0.992525 3.852095 4.610095 4.042222 2.575038 4.912399 6.396854 4.501785 7.100630 6.603450 2.001783 5.149094 5.589976 4.392939 2.853771 4.985049 7.011507 5.574566 4.413392 8.130912 7.308170 2.456457 2.873612 5.031586 5.168452 4.635940 5.847696 6.381726 4.516615 6.707449 6.863692 0.000000 0.4262860 0.2158487 0.2007727 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= 244 244 244 244 244 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13861 NPrTT= 70626 LenC2= 12483 LenP2D= 39804. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 2.00D-03 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 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= 242 242 243 243 243 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1181.50335191551 -1181.52404321507 -0.020691299556 -1181.88179942063 -0.357756205564 -1181.89310831883 -0.011308898196 -1181.89713039384 -0.004022075018 -1181.89750600519 -0.000375611343 -1181.89752591182 -0.000019906628 -1181.89762029937 -0.000094387551 -1181.89762079511 -0.000000495740 -1181.89762114524 -0.000000350135 -1181.89762129362 -0.000000148381 -1181.89762130033 -0.000000006703 -1181.89762130122 -0.000000000897 -1181.89762130122 -0.000000000001 -1181.89762130126 -0.000000000041 -1181.89762130 15 1.177937874954e+03 -6.910466160347e+03 2.483127091946e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=500326632. IVT= 209132 IEndB= 209132 NGot= 939524096 MDV= 447103965 LenX= 447103965 LenY= 447041024 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= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.88888334e+00 3.25107094e-01 -1.73447832e+00 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 8 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.012873633 0.004132481 0.015812737 0.012763146 -0.017162875 -0.005178698 -0.005236830 -0.002506056 0.013457109 -0.025344774 -0.019648399 -0.004781165 0.016439395 0.016017510 -0.020386179 -0.000387219 0.000297998 0.033618444 0.017232362 -0.010174910 0.021094025 0.006520064 -0.002877722 -0.032131251 0.012495609 0.000533836 0.033515108 0.006603730 0.023899857 0.015073395 -0.001910554 -0.006154837 -0.001336345 0.004472308 0.002912900 0.001512346 0.008032271 -0.002794600 0.006924409 -0.009098082 0.003902310 -0.000368982 0.005666247 -0.013849190 0.003107926 0.006855097 0.000089807 -0.018222682 -0.012682233 -0.007641617 -0.001366646 0.008896798 -0.006919747 0.002786354 0.003962240 0.005967929 -0.006309730 -0.001366037 0.004472574 -0.011265640 0.002384565 0.017782247 -0.000606853 -0.001076292 0.007073762 0.005595687 -0.002321124 -0.002759807 0.004099092 -0.012780158 -0.001187442 -0.005869527 0.003407900 0.000149564 -0.003966816 -0.002132762 0.009266851 -0.004434842 -0.004077657 0.003658921 -0.002680080 -0.000495436 0.000232751 -0.009434748 -0.011845692 0.006068742 0.004018150 -0.008847255 -0.007210146 -0.001709303 -0.001726762 -0.006800341 -0.004509320 0.000537068 -0.005309757 -0.000761322 0.007714954 0.001544675 -0.008975958 0.000348202 0.003888360 -0.006046564 -0.003601821 0.001316622 0.003508239 0.000549785 -0.001419383 -0.005876157 -0.000448884 -0.004631449 -0.002056208 -0.001777907 0.002141543 -0.001197074 -0.008472828 0.005430975 -0.003861535 0.002298139 -0.000780817 -0.003130044 0.001324058 -0.000953118 0.002340646 0.033618444 0.009695960 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1181.93654492957 -1181.93661172902 -0.000066799443 -1181.93660912528 0.000002603740 -1181.93661343325 -0.000004307970 -1181.93661345366 -0.000000020418 -1181.93661348230 -0.000000028635 -1181.93661348345 -0.000000001151 -1181.93661348354 -0.000000000089 -1181.93661348356 -0.000000000024 -1181.93661348 9 1.176825168169e+03 -6.855180181682e+03 2.455909485954e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=500326632. IVT= 209132 IEndB= 209132 NGot= 939524096 MDV= 447103965 LenX= 447103965 LenY= 447041024 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= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.815501 -18.814148 -18.805602 -18.805253 -18.792323 -18.787104 -18.783485 -18.767896 -18.764508 -18.746174 -10.041557 -10.021481 -10.001477 -9.998637 -9.979298 -9.977944 -9.971425 -9.966455 -9.964443 -9.961504 -9.959615 -1.021050 -0.989699 -0.977568 -0.970224 -0.957224 -0.949636 -0.943808 -0.934599 -0.931912 -0.916680 -0.745957 -0.737601 -0.720650 -0.696301 -0.665448 -0.621163 -0.617011 -0.597585 -0.577823 -0.562374 -0.536495 -0.523234 -0.512992 -0.503214 -0.495317 -0.484402 -0.472014 -0.463896 -0.453862 -0.445116 -0.434824 -0.428013 -0.425774 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0.83882 0.13132 0.06688 0.11488 1.17444 0.81386 0.74900 0.55300 0.97002 0.83228 0.75277 0.12160 0.01668 0.05990 1.17447 0.81392 0.75013 0.57596 0.87540 0.76272 0.86484 0.02953 0.01664 0.19104 1.17444 0.81395 0.74149 0.57795 0.86776 0.90854 0.77423 0.05664 0.18868 0.01597 1.17437 0.81413 0.74272 0.61702 0.93881 0.91727 0.74401 0.17593 0.14428 0.06565 1.17445 0.81401 0.74339 0.57954 0.92866 0.89513 0.72114 0.20948 0.08387 0.04278 1.17443 0.81410 0.74140 0.55419 0.86328 0.90402 0.78650 0.08511 0.12296 0.06767 1.17438 0.81415 0.74119 0.63289 0.90570 0.90111 0.78865 0.13087 0.16397 0.10907 1.17442 0.81411 0.74582 0.62605 0.82902 0.83441 0.92432 0.07975 0.12535 0.22785 0.51350 0.20224 0.51214 0.23844 0.50906 0.20038 0.50995 0.23985 0.51287 0.24197 0.51124 0.27466 0.51466 0.28356 0.51491 0.18802 0.51416 0.24550 0.51217 0.31115 0.51301 0.26334 0.51096 0.22139 0.51231 0.30751 0.48576 0.17044 0.48357 0.15418 0.47717 0.15213 0.48012 0.16283 0.48788 0.17717 0.46522 0.16159 0.48058 0.15455 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 O O O O O O O O O O C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.255242 -0.322241 -0.207536 -0.415017 -0.470259 -0.476309 -0.422055 -0.437766 -0.440112 -0.427605 0.245401 -0.224809 -0.173042 -0.043557 -0.054663 -0.119655 -0.334185 -0.192444 -0.113669 -0.361979 -0.381098 0.284253 0.249411 0.290562 0.250193 0.245158 0.214103 0.201782 0.297065 0.240346 0.176683 0.223649 0.267653 0.180186 0.343793 0.362249 0.370700 0.357046 0.334950 0.373190 0.364869 0.00000 -1.52075773e+00 -3.39026866e-01 -1.99902688e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.8654 -0.8617 -5.0810 6.4421 -137.3284 -133.7690 -130.6441 -0.5402 8.5688 -6.1011 -3.4145 0.1448 3.2697 -0.5402 8.5688 -6.1011 -115.8406 -10.5162 -33.2767 53.4287 -19.0889 -27.5363 -4.7358 18.3631 -21.5019 1.0382 -4773.5046 -1826.4114 -1320.6359 -106.1553 35.6277 -2.3769 36.3128 280.3973 143.7075 -1169.1139 -1109.4041 -574.9029 -90.5085 63.4126 -110.2072 0 -1181.9366135 5.809E-9 4.25E-5 -2.5386316,0.1076659,2.4309657,-0.401637,6.3706934,-4.5360459 C01 [X(C11H20O10)] -1.5207577 -0.3390269 -1.9990269 @ 0.000018978 -0.000035616 0.000064919 0.000092975 0.000016292 0.000058165 -0.000015655 -0.000049865 0.000030722 -0.000059026 -0.000030043 -0.000029180 0.000016843 0.000036338 -0.000015523 0.000091097 0.000071349 -0.000003780 0.000002480 -0.000042393 0.000042333 0.000030017 0.000045577 -0.000003999 -0.000065338 -0.000060287 0.000025232 -0.000057297 0.000006663 -0.000016569 -0.000059756 0.000046741 -0.000090505 0.000026851 0.000009000 0.000028800 -0.000044301 -0.000002402 0.000022644 -0.000016018 -0.000002718 -0.000110500 0.000037099 -0.000136568 0.000010764 -0.000074066 0.000030208 0.000089930 0.000035488 -0.000054736 0.000004751 -0.000005601 -0.000019845 -0.000123811 0.000026518 0.000020413 -0.000024409 -0.000016982 0.000075430 0.000061648 0.000061072 0.000113686 -0.000043062 0.000001796 0.000016045 0.000021647 0.000008067 -0.000009113 0.000016052 -0.000001445 -0.000000594 0.000002288 0.000019793 0.000017830 -0.000029654 0.000007651 0.000012430 -0.000060696 -0.000007080 -0.000004754 0.000008218 -0.000015097 0.000039443 -0.000021823 -0.000021831 -0.000033142 0.000040805 -0.000004466 -0.000024320 0.000002953 -0.000019243 -0.000017527 -0.000015762 0.000024227 -0.000028433 -0.000010035 -0.000019695 -0.000014433 -0.000000647 -0.000007690 0.000002057 0.000022422 0.000002269 -0.000001289 0.000028381 0.000008800 -0.000008370 -0.000003314 -0.000109860 -0.000016697 0.000009906 0.000008598 0.000033160 -0.000007370 -0.000032317 -0.000032774 0.000011649 0.000093201 0.000045427 -0.000003869 0.000038943 -0.000012169 0.000010282 292.11169999999987 AuxInfo=1/0/N:20,21,17,19,14,18,13,16,12,15,11,10,7,9,8,5,6,4,3,1,2/rA:41OOOOOOOOOOCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s1s2;s4s11;s5s12;s1s13;s2s3;s6s15;s7s11;s8s16;s9s18;s10s14;s3s19;s12;s13;s14;s15;s16;s17;s17;s18;s19;s20;s20;s21;s21;s4;s5;s6;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000193307 EM64L-G09RevD.01 22-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C11H20O10)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 292.11169999999987 0 1 AuxInfo=1/0/N:20,21,17,19,14,18,13,16,12,15,11,10,7,9,8,5,6,4,3,1,2/rA:41OOOOOOOOOOCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s1s2;s4s11;s5s12;s1s13;s2s3;s6s15;s7s11;s8s16;s9s18;s10s14;s3s19;s12;s13;s14;s15;s16;s17;s17;s18;s19;s20;s20;s21;s21;s4;s5;s6;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24575.inp" -scrdir="/scratch/" chk=000193307-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 000193307 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 16 16 16 16 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000296 0.000087 0.068783 0.027056 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.811066e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2040.5089597810 250 584 250 83 83 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 41 41 41 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 0 292.11169999999987 AuxInfo=1/0/N:20,21,17,19,14,18,13,16,12,15,11,10,7,9,8,5,6,4,3,1,2/rA:41OOOOOOOOOOCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s1s2;s4s11;s5s12;s1s13;s2s3;s6s15;s7s11;s8s16;s9s18;s10s14;s3s19;s12;s13;s14;s15;s16;s17;s17;s18;s19;s20;s20;s21;s21;s4;s5;s6;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.461475 0.000000 3.123875 2.348241 0.000000 3.200029 3.729799 5.441262 0.000000 3.515770 3.748089 3.793766 3.661448 0.000000 5.065209 2.826240 2.932614 6.385081 5.569582 0.000000 2.914762 2.753287 4.348973 4.286791 5.891555 4.687057 0.000000 5.852949 4.347337 3.669416 6.524315 3.922889 3.726283 7.080576 0.000000 6.145092 4.668985 3.073195 8.176917 6.231050 2.762637 6.554114 3.777175 0.000000 2.859873 5.093451 4.529866 5.354139 4.685875 7.226100 5.288013 7.390376 7.345997 0.000000 1.450816 1.494064 3.218439 2.513949 3.447933 4.319552 2.479617 5.329591 5.980502 4.293391 0.000000 2.379898 2.539825 4.048484 1.465375 2.549755 5.151216 3.908472 5.165465 6.762318 4.758075 1.565228 0.000000 2.426989 3.339961 3.914377 2.504929 1.472167 5.760034 4.894056 5.023749 6.758493 3.877188 2.489936 1.568215 0.000000 1.496580 3.215493 3.211932 3.438418 2.436470 5.594505 4.384725 5.393328 6.245997 2.466666 2.410023 2.479673 1.547888 0.000000 3.085268 1.446162 1.466347 4.520625 3.183948 2.482482 4.096791 3.047006 3.665921 5.180180 2.549005 3.101206 3.346957 3.231485 0.000000 4.555154 2.403718 2.484957 5.561513 4.262722 1.471933 4.926797 2.473022 3.093272 6.693997 3.778998 4.227221 4.672371 4.756502 1.542141 0.000000 2.439358 2.355869 4.370246 2.862698 4.921874 4.849935 1.455352 6.579435 6.861036 5.144686 1.540224 2.637981 3.841737 3.735122 3.747079 4.684490 0.000000 5.569754 3.776847 2.945871 6.708795 4.584252 2.431891 6.341089 1.473647 2.478639 7.246561 5.037273 5.304257 5.377060 5.435105 2.528473 1.551136 6.118944 0.000000 5.568439 4.230039 2.513149 7.368931 4.989485 2.968533 6.531804 2.524562 1.459905 6.727529 5.413683 5.911513 5.718785 5.377052 2.929660 2.549883 6.543301 1.554596 0.000000 2.415537 4.630323 4.455361 4.195771 3.530506 7.017377 5.211596 6.766155 7.441822 1.458406 3.640670 3.666593 2.604688 1.528720 4.716316 6.250501 4.671572 6.849380 6.612289 0.000000 4.384111 3.682889 1.483182 6.548514 4.107642 3.512938 5.829466 3.130174 2.487296 5.213606 4.558585 5.103041 4.667832 4.063184 2.433727 2.930444 5.811424 2.548248 1.544261 5.171504 0.000000 3.301949 2.619097 4.227420 2.038529 2.622735 4.810161 4.428297 4.576881 6.587644 5.724880 2.224044 1.100929 2.231656 3.330517 2.991486 3.767284 3.174229 4.824989 5.693142 4.631635 5.150062 0.000000 3.123236 4.349928 4.989060 2.467518 2.122767 6.846102 5.572883 5.949719 7.849055 4.092963 3.298361 2.180537 1.109251 2.219513 4.452341 5.746759 4.427641 6.425136 6.776633 2.658001 5.693201 2.860084 0.000000 2.120173 3.222073 2.451978 4.338857 2.420358 5.127763 4.789468 4.716675 5.365894 2.696799 2.921643 3.150221 2.193467 1.104675 2.796275 4.275610 4.340748 4.711168 4.451994 2.175226 3.058082 3.764080 3.021385 0.000000 3.162391 2.122411 2.117750 4.131262 2.134300 3.439780 4.758525 2.729433 4.362285 5.057338 2.701940 2.674227 2.602320 2.845828 1.111893 2.185244 4.115382 2.791124 3.310945 4.340011 2.696412 2.493910 3.676545 2.446552 0.000000 4.933534 2.676430 3.430148 5.261876 4.317588 2.129473 5.161682 2.639121 4.098265 7.292134 3.900180 4.063036 4.730625 5.138324 2.173481 1.107569 4.692365 2.187349 3.508214 6.666337 3.920670 3.355775 5.723455 4.835068 2.491194 0.000000 3.382160 2.597168 4.881969 2.936275 5.234110 4.768266 2.132913 6.549722 7.092297 6.171181 2.157904 2.849032 4.302624 4.515421 3.983472 4.614826 1.108816 6.120771 6.781436 5.574344 6.267313 3.025093 4.875582 5.076750 4.336757 4.384513 0.000000 2.669726 3.345593 5.192510 2.650385 5.283573 5.937944 2.051159 7.451295 7.848252 5.030888 2.184246 2.919186 4.000896 3.902376 4.655090 5.706583 1.100717 7.096722 7.476194 4.522942 6.614404 3.646751 4.329272 4.710961 4.872617 5.690387 1.797386 0.000000 6.557886 4.571465 3.919597 7.549842 5.587414 2.622812 7.021198 2.052995 2.641849 8.315753 5.917814 6.196961 6.394240 6.507545 3.481767 2.180200 6.862553 1.100635 2.183045 7.937054 3.495170 5.612844 7.431076 5.804794 3.810905 2.550130 6.742405 7.886261 0.000000 6.442881 5.257118 3.448309 8.187005 5.446448 3.988215 7.605093 2.692126 2.058883 7.317881 6.366696 6.723773 6.360348 6.060763 3.890597 3.497970 7.571666 2.180605 1.105081 7.204589 2.169340 6.475441 7.361015 5.067190 4.062065 4.332857 7.813935 8.473951 2.558701 0.000000 2.660368 4.983525 5.260591 3.756783 4.027834 7.592104 5.172312 7.500095 8.311895 2.131865 3.739786 3.633125 2.826902 2.171278 5.326843 6.847618 4.505399 7.603061 7.508594 1.113627 6.122871 4.680512 2.553311 3.093287 4.951898 7.136952 5.387887 4.106405 8.670154 8.159862 0.000000 3.391643 5.382476 4.952136 4.802061 3.476389 7.618497 6.259514 6.837774 7.798833 2.052749 4.496194 4.257928 2.902093 2.170500 5.230705 6.716194 5.650337 7.109422 6.834678 1.103662 5.390860 5.108812 2.767344 2.525833 4.678337 7.123493 6.483732 5.524459 8.208751 7.277277 1.804948 0.000000 4.765624 4.407442 2.061392 7.285997 4.920171 4.188350 6.181135 4.153067 2.646422 5.101402 5.188100 5.883696 5.356676 4.484241 3.342959 3.885544 6.356673 3.496276 2.177409 5.353059 1.100123 6.066233 6.330607 3.440797 3.682968 4.929842 6.931824 7.104502 4.320601 2.568650 6.364905 5.560277 0.000000 4.444316 4.054393 2.134498 6.338328 3.399005 4.312062 6.342592 2.913131 3.443543 5.031678 4.687844 4.909780 4.195084 3.755420 2.741050 3.401282 6.099404 2.891050 2.207427 4.795813 1.115415 4.952956 5.131660 2.713774 2.528857 4.205313 6.558817 6.805049 3.903226 2.467830 5.778668 4.811657 1.803621 0.000000 2.956465 4.087108 5.650327 0.992593 4.077962 6.870126 4.152646 7.180808 8.538833 4.810874 2.668072 2.026055 2.709269 3.289662 4.948514 6.139459 2.852266 7.289804 7.782456 3.727699 6.811956 2.878485 2.506760 4.318809 4.627594 5.975942 3.209868 2.315730 8.184046 8.613010 3.093874 4.422584 7.429994 6.619688 0.000000 4.317340 4.399740 4.676833 3.736871 0.990312 6.141272 6.546462 4.159200 6.928524 5.526774 4.069846 2.874392 2.030040 3.298631 3.891992 4.762227 5.441883 5.038278 5.638706 4.265639 4.926589 2.707709 2.305581 3.400218 2.806838 4.609843 5.604409 5.750904 5.951007 6.024251 4.606971 4.115104 5.794335 4.174096 4.280087 0.000000 4.612866 2.363449 3.057855 5.920211 5.661730 0.991453 3.797569 4.465079 3.526960 6.949920 3.793536 4.807069 5.597323 5.381903 2.559364 2.016580 4.070921 3.288076 3.759488 6.765087 3.991058 4.571528 6.650029 5.078169 3.593878 2.479209 3.981222 5.165542 3.580711 4.830469 7.231465 7.483005 4.601831 4.785348 6.342984 6.257681 0.000000 2.956477 2.236566 3.605745 4.698028 5.695346 3.792737 0.992508 6.402562 5.597323 5.325504 2.497801 4.017780 4.905118 4.326142 3.447864 4.164439 1.995640 5.537057 5.664137 5.314717 5.060173 4.411089 5.735008 4.503371 4.270800 4.531502 2.533099 2.849630 6.183889 6.750192 5.477107 6.306657 5.403132 5.684018 4.691765 6.406090 2.918575 0.000000 5.279280 4.163160 3.310341 6.063337 3.103779 4.122129 6.878562 0.992304 4.053428 6.589766 4.936115 4.685057 4.291759 4.629883 2.814368 2.779876 6.315431 2.038695 2.649128 5.929049 2.744300 4.241372 5.186081 3.923048 2.235638 3.058296 6.416597 7.098710 2.886546 2.814986 6.697950 5.921319 3.764480 2.229316 6.648711 3.420408 4.742305 6.262186 0.000000 5.747468 4.053105 2.879669 7.697182 6.189469 1.909846 5.784760 3.958662 1.001290 7.258724 5.440812 6.340027 6.550688 6.065731 3.287024 2.619388 6.159149 2.517146 1.996345 7.326453 2.801572 6.157142 7.658173 5.312370 4.163559 3.604466 6.330247 7.183955 2.667880 2.865905 8.104398 7.808881 3.089073 3.820920 8.064837 6.886654 2.603733 4.810472 4.279145 0.000000 2.411384 4.625024 4.251772 5.198415 4.973109 6.759160 4.457017 7.417999 7.063362 0.992525 3.852094 4.610095 4.042222 2.575038 4.912399 6.396854 4.501784 7.100629 6.603450 2.001783 5.149094 5.589976 4.392939 2.853771 4.985049 7.011507 5.574566 4.413392 8.130911 7.308169 2.456457 2.873612 5.031586 5.168451 4.635940 5.847696 6.381726 4.516614 6.707449 6.863691 0.000000 C11H20O10 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 0 292.11169999999987 AuxInfo=1/0/N:20,21,17,19,14,18,13,16,12,15,11,10,7,9,8,5,6,4,3,1,2/rA:41OOOOOOOOOOCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s1s2;s4s11;s5s12;s1s13;s2s3;s6s15;s7s11;s8s16;s9s18;s10s14;s3s19;s12;s13;s14;s15;s16;s17;s17;s18;s19;s20;s20;s21;s21;s4;s5;s6;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4262860 0.2158487 0.2007727 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13861 NPrTT= 70626 LenC2= 12483 LenP2D= 39804. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 2.00D-03 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 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= 242 242 243 244 244 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1181.56624302997 -1181.56133301760 0.004910012375 -1181.91744939981 -0.356116382211 -1181.93111326629 -0.013663866484 -1181.93579135712 -0.004678090826 -1181.93669073550 -0.000899378379 -1181.93671841060 -0.000027675100 -1181.93672293531 -0.000004524711 -1181.93667412782 0.000048807484 -1181.93667471337 -0.000000585550 -1181.93667472826 -0.000000014886 -1181.93667490445 -0.000000176185 -1181.93667491212 -0.000000007673 -1181.93667491222 -0.000000000097 -1181.93667491223 -0.000000000014 -1181.93667491 15 1.176824956833e+03 -6.855180047278e+03 2.455909455752e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=500327048. IVT= 209548 IEndB= 209548 NGot= 939524096 MDV= 447103549 LenX= 447103549 LenY= 447040608 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= 31375 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= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 939523432 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=500129555. 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= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.39D-14 1.00D-09 XBig12= 1.35D+02 1.29D+00. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.39D-14 1.00D-09 XBig12= 3.05D+01 3.88D-01. 123 vectors produced by pass 2 Test12= 1.39D-14 1.00D-09 XBig12= 9.44D-02 2.57D-02. 123 vectors produced by pass 3 Test12= 1.39D-14 1.00D-09 XBig12= 4.86D-05 4.65D-04. 84 vectors produced by pass 4 Test12= 1.39D-14 1.00D-09 XBig12= 3.35D-09 4.24D-06. 6 vectors produced by pass 5 Test12= 1.39D-14 1.00D-09 XBig12= 3.17D-13 6.48D-08. 2 vectors produced by pass 6 Test12= 1.39D-14 1.00D-09 XBig12= 2.86D-16 1.14D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 584 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 148.95 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 163.727 -3.079 145.552 -3.630 -2.021 137.559 238.923 -5.410 235.839 -6.314 -10.037 239.417 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4258.400S 2017-10-22T16:53:36.000+02:00 -18.81549 -18.81417 -18.80562 -18.80525 -18.79232 -18.78708 -18.78350 -18.76790 -18.76451 -18.74617 -10.04158 -10.02149 -10.00149 -9.99865 -9.97930 -9.97794 -9.97142 -9.96645 -9.96444 -9.96149 -9.95960 -1.02106 -0.98970 -0.97757 -0.97022 -0.95722 -0.94964 -0.94381 -0.93460 -0.93191 -0.91668 -0.74596 -0.73761 -0.72064 -0.69630 -0.66545 -0.62116 -0.61701 -0.59758 -0.57783 -0.56238 -0.53649 -0.52324 -0.51299 -0.50321 -0.49532 -0.48440 -0.47201 -0.46390 -0.45386 -0.44512 -0.43482 -0.42801 -0.42577 -0.41915 -0.41173 -0.39800 -0.39605 -0.38928 -0.38246 -0.37936 -0.37598 -0.35854 -0.35815 -0.33407 -0.32994 -0.32372 -0.32110 -0.31131 -0.30312 -0.29636 -0.29336 -0.28536 -0.27879 -0.27249 -0.26203 -0.25502 -0.24965 -0.24187 -0.23205 -0.23060 -0.22432 -0.20862 -0.03083 -0.01923 0.00599 0.01374 0.02182 0.03463 0.04635 0.05376 0.05524 0.05939 0.06791 0.08110 0.08466 0.09693 0.10282 0.10678 0.10992 0.11328 0.12329 0.12707 0.13026 0.13485 0.13874 0.14412 0.14644 0.15208 0.15579 0.15650 0.16261 0.16984 0.17059 0.18587 0.18978 0.19611 0.20369 0.21049 0.21816 0.22008 0.22490 0.22894 0.23990 0.25824 0.28201 0.28851 0.30240 0.31230 0.31666 0.32346 0.32816 0.33098 0.34258 0.34870 0.35674 0.36085 0.36795 0.36882 0.37050 0.37100 0.38332 0.39421 0.40248 0.41271 0.42013 0.43443 0.44028 0.44724 0.45785 0.46818 0.47248 0.49113 0.50092 0.51717 0.56848 0.58451 0.60056 0.60758 0.61713 0.62155 0.64524 0.65386 0.65745 0.67123 0.68198 0.69241 0.74308 0.75923 0.76984 0.77730 0.78550 0.79738 0.80081 0.81908 0.82935 0.84310 0.85416 0.86765 0.88065 0.88707 0.89680 0.90330 0.91393 0.92954 0.94047 0.94485 0.96040 0.96777 0.97378 0.97843 0.98731 1.00354 1.02329 1.02737 1.03359 1.03965 1.04717 1.06237 1.06418 1.07529 1.08460 1.10769 1.11048 1.11746 1.13871 1.14423 1.16195 1.17304 1.18560 1.20042 1.22151 1.24888 1.28612 1.30751 1.33341 1.36260 1.42476 1.43065 1.61349 1.63427 1.65470 1.67692 1.71134 1.73827 1.75788 1.80241 1.88352 1.90618 22.37207 22.40955 22.48818 22.50816 22.54130 22.55999 22.57297 22.60127 22.61805 22.62618 22.63301 41.46292 41.47351 41.47971 41.48499 41.49148 41.50146 41.51952 41.54721 41.57552 41.58871 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 O O O O O O O O O O C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.255128 -0.321999 -0.207535 -0.414918 -0.470286 -0.476360 -0.422030 -0.437716 -0.440212 -0.427606 0.244878 -0.225078 -0.172852 -0.043711 -0.054977 -0.119247 -0.334105 -0.193037 -0.112998 -0.361861 -0.381178 0.284394 0.249459 0.290547 0.250164 0.245154 0.214129 0.201776 0.297117 0.240284 0.176680 0.223639 0.267606 0.180213 0.343776 0.362244 0.370718 0.357053 0.334980 0.373164 0.364858 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 O O O O O O O O O O C C C C C C C C C C C -0.255128 -0.321999 -0.207535 -0.071142 -0.108042 -0.105642 -0.064977 -0.102737 -0.067048 -0.062748 0.244878 0.059316 0.076608 0.246836 0.195186 0.125907 0.081801 0.104080 0.127286 0.038458 0.066641 0.00000 -1.40614672e+00 -6.88510051e-01 1.99303126e+00 1.63727047e+02 -3.07881489e+00 1.45552238e+02 -3.63046299e+00 -2.02050848e+00 1.37558580e+02 -8.7164 -3.3736 0.0001 0.0005 0.0006 8.8997 25.3302 39.4680 44.4006 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.5399 39.3112 44.3489 60.3269 69.3406 102.5671 108.0393 111.9397 143.6722 157.0310 172.8502 186.4342 201.1601 232.1416 236.9318 258.7756 260.9352 276.9687 297.3063 301.6335 319.5837 335.4145 350.1426 355.7676 372.3032 379.3728 392.2580 406.9573 412.3232 427.4660 451.3996 472.7576 483.0040 499.1938 542.3197 555.9261 584.4717 598.8937 623.4151 647.2592 715.7304 769.6800 779.0988 802.6491 835.2935 844.6947 870.1020 872.6189 934.2631 947.2586 962.4223 972.9021 978.3841 983.6886 993.6344 999.5817 1010.5881 1026.2373 1028.2967 1034.0435 1042.4708 1059.3136 1067.7191 1080.8131 1109.2465 1113.6526 1162.1293 1173.0078 1178.7737 1192.1157 1199.1225 1210.7530 1213.2748 1220.6381 1231.8642 1265.4987 1273.4241 1277.6630 1285.9547 1299.8563 1306.7723 1309.8353 1329.1871 1342.1588 1345.1307 1351.6572 1359.3619 1362.8759 1374.1874 1377.4915 1390.6492 1397.0502 1407.6225 1414.7646 1443.1869 1454.8339 1457.2184 2914.9630 2934.3432 2950.8855 2985.5846 2990.9483 3009.1621 3043.1300 3043.9517 3072.1224 3087.3201 3090.5411 3096.0678 3107.9661 3383.8617 3531.7721 3536.1783 3543.6230 3547.4477 3557.7330 3570.6092 5.8014 6.6641 6.5649 5.9601 6.3611 4.4832 4.3321 5.3306 5.7287 5.7020 2.9089 5.3485 4.6526 5.7441 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