Gaussian 09 GINC-KIMIK2030 CBGUSER 000245402 EM64L-G09RevD.01 1-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 218.1439999999999 0 1 AuxInfo=1/0/N:10,11,12,13,17,14,15,5,6,7,8,9,16,4,1,3,2/E:(1,2,3,4)(8,9)(10,11)/CRV:12.3,13.3,15.1,16.1/rA:42O1OO1NCCCCC3CCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s1s4;s7;s7;s8;s8;s9;s14;s2s3s15;s2;s5;s5;s6;s6;s7;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12234.inp" -scrdir="/scratch/" chk=000245402.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 000245402 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 17 17 17 9 16 17 16 5 6 9 7 18 19 8 20 21 10 11 22 12 13 23 14 24 25 26 27 28 29 30 31 32 33 34 35 15 36 37 16 38 39 40 41 42 1.2269 1.3785 1.4522 1.2093 1.4878 1.4803 1.3942 1.55 1.1165 1.1196 1.553 1.112 1.1219 1.5326 1.5301 1.1222 1.5321 1.5294 1.1219 1.5192 1.1004 1.0945 1.0956 1.0939 1.1005 1.0949 1.0957 1.0946 1.1015 1.1016 1.0954 1.0973 1.5266 1.1231 1.1087 1.5 1.1125 1.1207 1.095 1.0941 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 5 5 6 4 4 4 7 7 18 4 4 4 8 8 20 5 5 5 10 10 11 6 6 6 12 12 13 1 1 4 7 7 7 24 24 25 7 7 7 27 27 28 8 8 8 30 30 31 8 8 8 33 33 34 9 9 9 15 15 36 14 14 14 16 16 38 2 2 3 2 2 2 40 40 41 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 17 6 9 9 7 18 19 18 19 19 8 20 21 20 21 21 10 11 22 11 22 22 12 13 23 13 23 23 4 14 14 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 15 36 37 36 37 37 16 38 39 38 39 39 3 15 15 40 41 42 41 42 42 116.9163 117.6782 118.3533 123.9458 114.3937 108.6081 107.917 110.2809 108.4864 106.8667 114.8139 109.7229 108.0247 109.1567 109.2481 105.4551 111.8137 111.6352 106.0408 111.4211 107.7445 107.8806 111.2263 112.3784 106.1752 110.9673 107.8473 107.9725 119.8791 122.1647 117.9552 111.417 111.6202 111.1707 107.5707 107.3496 107.4965 111.536 110.9161 111.8504 107.8264 107.6743 106.812 111.3406 111.7607 111.2893 107.4629 107.2848 107.4735 111.7794 111.3685 111.6897 107.3336 107.1963 107.2128 110.5697 109.4439 110.7783 109.9425 110.3722 105.6166 110.9572 111.249 110.2961 111.1272 109.5651 103.3956 121.7384 108.5509 129.7105 110.2553 108.8213 102.6846 110.7645 112.048 111.9458 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 16 16 16 6 6 6 9 9 9 5 5 5 9 9 9 5 5 6 6 4 4 4 18 18 18 19 19 19 4 4 4 20 20 20 21 21 21 5 5 5 11 11 11 22 22 22 5 5 5 10 10 10 22 22 22 6 6 6 13 13 13 23 23 23 6 6 6 12 12 12 23 23 23 1 1 1 4 4 4 9 9 9 36 36 36 37 37 37 14 14 38 38 39 39 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 17 17 17 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 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 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 3 15 40 41 42 7 18 19 7 18 19 8 20 21 8 20 21 1 14 1 14 10 11 22 10 11 22 10 11 22 12 13 23 12 13 23 12 13 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 15 36 37 15 36 37 16 38 39 16 38 39 16 38 39 2 3 2 3 2 3 2.0394 -177.7893 -48.7737 72.8962 -168.3246 81.1364 -42.5248 -158.0313 -100.527 135.8119 20.3053 82.2304 -154.415 -39.9363 -96.005 27.3496 141.8283 0.6293 -179.0277 178.8536 -0.8035 -78.8004 46.7877 164.0281 43.9586 169.5467 -73.2129 160.6829 -73.729 43.5114 -78.6946 46.4092 164.2405 157.649 -77.2472 40.5841 42.8075 167.9114 -74.2573 55.6623 -64.6208 175.3592 -70.0436 169.6732 49.6532 171.803 51.5199 -68.5001 165.5886 45.38 -73.7542 -68.6067 171.1847 52.0505 49.4648 -70.7438 170.122 175.5249 -64.286 55.8814 49.6348 169.8239 -70.0087 -68.434 51.7552 171.9225 49.8951 169.9513 -70.2074 175.1407 -64.803 55.0382 -66.8665 53.1898 173.031 1.7494 -119.5033 124.4384 -178.6019 60.1453 -55.9129 -158.9743 76.7578 -37.3742 -38.0174 -162.2852 83.5828 78.1002 -46.1677 -160.2997 -160.3751 19.8143 -36.0381 144.1514 77.5975 -102.213 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 223 252 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= 11628 NPrTT= 57723 LenC2= 10337 LenP2D= 32936. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 2.36D-03 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 223 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00136 0.00155 0.00259 0.00357 0.00366 0.00378 0.00471 0.00495 0.00504 0.00770 0.00896 0.01065 0.01156 0.01976 0.02408 0.03285 0.03361 0.03517 0.03822 0.04327 0.04551 0.04708 0.04838 0.04919 0.05094 0.05153 0.05275 0.05362 0.05405 0.05441 0.05464 0.05480 0.05524 0.05533 0.05559 0.05628 0.05650 0.05753 0.06202 0.09179 0.09447 0.09850 0.10147 0.10199 0.10536 0.12715 0.13105 0.13177 0.13471 0.15649 0.15827 0.15954 0.15965 0.15993 0.16000 0.16002 0.16004 0.16007 0.16011 0.16025 0.16029 0.16106 0.16149 0.16309 0.17853 0.18080 0.19047 0.20259 0.21979 0.22251 0.24062 0.24666 0.25018 0.25113 0.25217 0.25503 0.26293 0.29011 0.29099 0.29328 0.29448 0.29537 0.29858 0.30216 0.30350 0.31168 0.31304 0.31374 0.31519 0.31586 0.31847 0.32287 0.32372 0.32473 0.32551 0.32767 0.32900 0.33464 0.33627 0.33684 0.33882 0.33977 0.34020 0.34143 0.34177 0.34219 0.34233 0.34249 0.34294 0.34308 0.34331 0.34381 0.34444 0.37498 0.39116 0.45921 0.49837 0.53563 0.78620 0.97458 RFO step: Lambda=-1.64390042D-07. 1 2 3 0.00143773 0.00000130 0.00000000 0.00000115 0.00000003 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 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 2.41080 2.64155 2.80294 2.37109 2.81722 2.80501 2.63675 2.94612 2.08362 2.08699 2.95837 2.08666 2.08858 2.92552 2.92136 2.10219 2.92603 2.92097 2.10246 2.90942 2.09059 2.09220 2.08977 2.09072 2.08410 2.09011 2.08965 2.09133 2.08848 2.08855 2.08925 2.09001 2.90693 2.08654 2.09174 2.86506 2.08427 2.09403 2.08452 2.08449 2.07662 2.01889 2.07223 2.04911 2.15986 2.01760 1.88869 1.86776 1.89594 1.89636 1.89436 2.04578 1.89777 1.88203 1.88517 1.88203 1.86324 1.97630 1.97288 1.81743 1.93065 1.87667 1.88140 1.98632 1.98063 1.81152 1.92487 1.86979 1.88081 2.11757 2.10430 2.06087 1.93658 1.95314 1.92682 1.89212 1.87170 1.88064 1.92654 1.94565 1.93348 1.90235 1.88038 1.87339 1.92018 1.95256 1.94339 1.87961 1.87242 1.89277 1.95631 1.92399 1.93759 1.87573 1.89130 1.87600 1.93921 1.93149 1.91989 1.89507 1.92267 1.85351 1.95386 1.96174 1.89722 1.91065 1.90105 1.83467 2.13887 1.93178 2.21226 1.92545 1.92521 1.82826 1.90343 1.94059 1.94027 0.02873 -3.08913 -1.06667 1.03735 3.12669 1.62257 -0.50749 -2.54588 -1.58403 2.56910 0.53071 1.45335 -2.68675 -0.67270 -1.61883 0.52426 2.53831 -0.11408 2.99578 2.95895 -0.21438 -1.14328 1.06975 3.10681 0.98290 -3.08725 -1.05020 3.04065 -1.02950 1.00755 -1.14643 1.07397 3.11056 2.98721 -1.07558 0.96102 0.97962 -3.08317 -1.04658 1.20144 -0.91451 -3.00910 -1.03369 3.13355 1.03896 -3.08390 1.08334 -1.01126 3.02247 0.90558 -1.17940 -1.02372 -3.14061 1.05759 1.02359 -1.09331 3.10490 -2.94902 -0.86058 1.26060 1.08514 -3.10961 -0.98843 -0.95723 1.13121 -3.03080 1.06160 -3.13304 -1.05621 -2.96948 -0.88093 1.19590 -0.93396 1.15459 -3.05177 0.11117 -1.99556 2.24492 -2.99894 1.17752 -0.86518 -2.72937 1.39489 -0.62857 -0.60130 -2.76023 1.49950 1.42168 -0.73725 -2.76071 -2.81506 0.35150 -0.62770 2.53886 1.36956 -1.74707 -0.00016 0.00000 -0.00003 -0.00009 -0.00003 -0.00001 0.00013 -0.00004 0.00002 0.00001 -0.00006 -0.00001 0.00001 -0.00002 -0.00003 0.00001 -0.00002 0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00004 0.00006 -0.00005 0.00001 0.00001 0.00004 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00004 -0.00006 0.00000 0.00002 -0.00002 0.00002 0.00000 0.00002 -0.00002 -0.00002 0.00002 0.00001 -0.00004 -0.00001 0.00005 0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00001 0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00002 -0.00004 -0.00001 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00002 -0.00002 0.00000 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 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-0.00004 -0.00007 0.00008 0.00073 0.00078 0.00072 0.00086 0.00091 0.00085 0.00074 0.00079 0.00073 0.00054 0.00067 0.00047 0.00044 0.00057 0.00037 0.00061 0.00073 0.00054 -0.00082 -0.00078 -0.00091 -0.00085 -0.00081 -0.00093 -0.00053 -0.00054 -0.00056 -0.00059 -0.00061 -0.00062 -0.00049 -0.00051 -0.00052 0.00052 0.00035 0.00052 0.00035 0.00047 0.00030 -0.00020 -0.00001 -0.00010 -0.00012 -0.00004 -0.00002 0.00029 -0.00010 0.00003 0.00004 -0.00017 -0.00004 0.00005 -0.00009 -0.00011 0.00005 -0.00004 0.00003 0.00001 -0.00008 -0.00002 0.00001 -0.00005 -0.00003 0.00007 -0.00003 -0.00005 -0.00001 0.00001 -0.00002 0.00002 0.00004 -0.00011 0.00003 0.00001 -0.00002 0.00001 0.00004 0.00001 -0.00002 0.00001 0.00004 0.00005 -0.00014 0.00007 -0.00013 0.00010 -0.00017 0.00039 -0.00017 -0.00002 0.00010 -0.00001 0.00009 -0.00005 -0.00010 -0.00004 0.00028 -0.00039 -0.00005 0.00015 -0.00008 0.00009 0.00007 -0.00005 -0.00029 -0.00011 0.00023 0.00018 -0.00008 -0.00002 0.00010 0.00011 -0.00007 -0.00012 -0.00005 0.00009 0.00004 0.00018 -0.00001 0.00011 -0.00007 0.00004 -0.00026 0.00002 0.00016 -0.00022 -0.00004 0.00013 -0.00004 0.00010 0.00008 -0.00016 0.00013 0.00018 -0.00034 -0.00008 -0.00011 0.00010 0.00010 -0.00005 0.00004 -0.00001 -0.00001 0.00008 0.00004 -0.00007 -0.00003 0.00001 -0.00002 0.00002 -0.00007 0.00009 0.00002 0.00003 -0.00013 0.00006 0.00021 0.00007 -0.00287 -0.00282 -0.00270 -0.00033 -0.00082 -0.00076 -0.00072 -0.00121 -0.00115 -0.00048 -0.00048 -0.00049 -0.00005 -0.00006 -0.00007 0.00043 0.00038 0.00002 -0.00003 -0.00040 -0.00029 -0.00041 -0.00006 0.00005 -0.00006 0.00004 0.00015 0.00003 -0.00121 -0.00135 -0.00134 -0.00123 -0.00137 -0.00135 -0.00111 -0.00124 -0.00123 -0.00036 -0.00033 -0.00026 -0.00018 -0.00015 -0.00008 -0.00032 -0.00029 -0.00022 -0.00020 -0.00023 0.00004 -0.00002 -0.00004 0.00022 0.00002 -0.00001 0.00026 0.00058 0.00064 0.00054 0.00068 0.00075 0.00065 0.00040 0.00046 0.00036 0.00084 0.00112 0.00064 0.00079 0.00107 0.00060 0.00111 0.00139 0.00091 -0.00102 -0.00102 -0.00107 -0.00097 -0.00097 -0.00102 -0.00006 -0.00009 -0.00010 -0.00018 -0.00021 -0.00022 -0.00010 -0.00013 -0.00014 0.00055 0.00040 0.00055 0.00041 0.00050 0.00035 2.41059 2.64154 2.80284 2.37097 2.81719 2.80499 2.63704 2.94602 2.08365 2.08703 2.95821 2.08662 2.08863 2.92544 2.92125 2.10224 2.92599 2.92100 2.10247 2.90934 2.09057 2.09221 2.08971 2.09069 2.08417 2.09008 2.08961 2.09132 2.08849 2.08852 2.08926 2.09005 2.90682 2.08658 2.09175 2.86505 2.08428 2.09407 2.08453 2.08447 2.07662 2.01893 2.07228 2.04896 2.15994 2.01747 1.88879 1.86759 1.89633 1.89619 1.89434 2.04587 1.89776 1.88211 1.88512 1.88193 1.86319 1.97659 1.97249 1.81737 1.93080 1.87659 1.88150 1.98639 1.98058 1.81122 1.92476 1.87001 1.88099 2.11749 2.10428 2.06097 1.93669 1.95308 1.92671 1.89207 1.87179 1.88068 1.92672 1.94564 1.93359 1.90228 1.88043 1.87313 1.92019 1.95272 1.94316 1.87957 1.87255 1.89273 1.95642 1.92406 1.93743 1.87585 1.89148 1.87566 1.93913 1.93138 1.92000 1.89517 1.92262 1.85356 1.95385 1.96172 1.89731 1.91069 1.90098 1.83464 2.13888 1.93176 2.21228 1.92538 1.92530 1.82828 1.90346 1.94046 1.94032 0.02894 -3.08906 -1.06954 1.03453 3.12399 1.62224 -0.50831 -2.54663 -1.58474 2.56789 0.52957 1.45287 -2.68723 -0.67319 -1.61889 0.52421 2.53824 -0.11364 2.99616 2.95898 -0.21441 -1.14368 1.06946 3.10640 0.98285 -3.08720 -1.05026 3.04069 -1.02936 1.00758 -1.14764 1.07262 3.10923 2.98598 -1.07695 0.95966 0.97851 -3.08442 -1.04781 1.20108 -0.91484 -3.00936 -1.03387 3.13340 1.03888 -3.08423 1.08304 -1.01148 3.02227 0.90535 -1.17937 -1.02373 -3.14065 1.05782 1.02361 -1.09331 3.10516 -2.94844 -0.85994 1.26114 1.08582 -3.10887 -0.98779 -0.95683 1.13167 -3.03043 1.06243 -3.13192 -1.05557 -2.96868 -0.87985 1.19650 -0.93286 1.15597 -3.05086 0.11015 -1.99658 2.24385 -2.99990 1.17656 -0.86620 -2.72943 1.39480 -0.62867 -0.60148 -2.76044 1.49928 1.42158 -0.73738 -2.76084 -2.81451 0.35190 -0.62715 2.53926 1.37006 -1.74671 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000158 0.000022 0.005745 0.001438 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.365998e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 17 17 17 9 16 17 16 5 6 9 7 18 19 8 20 21 10 11 22 12 13 23 14 24 25 26 27 28 29 30 31 32 33 34 35 15 36 37 16 38 39 40 41 42 1.2757 1.3978 1.4833 1.2547 1.4908 1.4843 1.3953 1.559 1.1026 1.1044 1.5655 1.1042 1.1052 1.5481 1.5459 1.1124 1.5484 1.5457 1.1126 1.5396 1.1063 1.1071 1.1059 1.1064 1.1029 1.106 1.1058 1.1067 1.1052 1.1052 1.1056 1.106 1.5383 1.1042 1.1069 1.5161 1.1029 1.1081 1.1031 1.1031 1.0989 -DE/DX = -0.0002|-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 = -0.0001|-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 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 16 5 5 6 4 4 4 7 7 18 4 4 4 8 8 20 5 5 5 10 10 11 6 6 6 12 12 13 1 1 4 7 7 7 24 24 25 7 7 7 27 27 28 8 8 8 30 30 31 8 8 8 33 33 34 9 9 9 15 15 36 14 14 14 16 16 38 2 2 3 2 2 2 40 40 41 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 17 6 9 9 7 18 19 18 19 19 8 20 21 20 21 21 10 11 22 11 22 22 12 13 23 13 23 23 4 14 14 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 15 36 37 36 37 37 16 38 39 38 39 39 3 15 15 40 41 42 41 42 42 115.674 118.7302 117.4052 123.7511 115.6001 108.2139 107.0149 108.6295 108.6535 108.539 117.2143 108.7341 107.8323 108.012 107.8323 106.7555 113.2339 113.0374 104.1309 110.6183 107.5255 107.7965 113.8079 113.482 103.7922 110.2868 107.1309 107.7624 121.328 120.5676 118.0792 110.958 111.9069 110.3988 108.4105 107.2405 107.7526 110.3826 111.4774 110.7804 108.9968 107.7381 107.3375 110.0181 111.8735 111.3478 107.6938 107.2817 108.4476 112.0884 110.2364 111.0157 107.4713 108.3637 107.4871 111.1087 110.6661 110.0019 108.5796 110.161 106.1985 111.9477 112.3992 108.7027 109.4722 108.9224 105.1187 122.5481 110.683 126.753 110.3203 110.3065 104.7513 109.0586 111.1874 111.1691 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 17 16 16 16 6 6 6 9 9 9 5 5 5 9 9 9 5 5 6 6 4 4 4 18 18 18 19 19 19 4 4 4 20 20 20 21 21 21 5 5 5 11 11 11 22 22 22 5 5 5 10 10 10 22 22 22 6 6 6 13 13 13 23 23 23 6 6 6 12 12 12 23 23 23 1 1 1 4 4 4 9 9 9 36 36 36 37 37 37 14 14 38 38 39 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 14 14 14 14 14 14 14 14 14 15 15 15 15 15 16 16 17 17 17 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 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 15 15 15 15 15 15 15 15 15 16 16 16 16 16 3 15 40 41 42 7 18 19 7 18 19 8 20 21 8 20 21 1 14 1 14 10 11 22 10 11 22 10 11 22 12 13 23 12 13 23 12 13 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 15 36 37 15 36 37 16 38 39 16 38 39 16 38 39 2 3 2 3 2 1.6459 -176.9943 -61.1154 59.4359 179.1459 92.9664 -29.0769 -145.8679 -90.7581 147.1986 30.4076 83.2706 -153.9392 -38.5428 -92.7523 30.0379 145.4343 -6.5361 171.6453 169.5356 -12.283 -65.505 61.2924 178.0069 56.3162 -176.8864 -60.1719 174.2165 -58.9861 57.7284 -65.6854 61.5339 178.2221 171.1547 -61.626 55.0623 56.128 -176.6527 -59.9645 68.8373 -52.3975 -172.4087 -59.2262 179.539 59.5278 -176.6947 62.0705 -57.9407 173.175 51.8857 -67.5748 -58.6546 -179.9438 60.5956 58.6474 -62.6419 177.8976 -168.9663 -49.3077 72.2269 62.1737 -178.1677 -56.6331 -54.845 64.8135 -173.6519 60.8249 -179.5099 -60.5166 -170.1385 -50.4734 68.52 -53.5122 66.1529 -174.8538 6.3695 -114.337 128.6244 -171.8263 67.4672 -49.5714 -156.3813 79.9212 -36.0144 -34.4521 -158.1496 85.9148 81.4562 -42.2414 -158.177 -161.2913 20.1394 -35.9648 145.4658 78.4699 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 218.1439999999999 AuxInfo=1/0/N:10,11,12,13,17,14,15,5,6,7,8,9,16,4,1,3,2/E:(1,2,3,4)(8,9)(10,11)/CRV:12.3,13.3,15.1,16.1/rA:42O1OO1NCCCCC3CCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s1s4;s7;s7;s8;s8;s9;s14;s2s3s15;s2;s5;s5;s6;s6;s7;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.969819 0.000000 4.878263 2.261950 0.000000 2.270116 6.097426 5.235203 0.000000 2.723101 7.311596 6.609233 1.487777 0.000000 3.643132 6.553977 5.290967 1.480309 2.539847 0.000000 3.589135 8.121773 7.640091 2.553590 1.550004 3.326899 0.000000 4.525423 7.119015 5.480018 2.555916 3.345278 1.552999 4.425650 0.000000 1.226893 4.838751 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S 1.13241 0.85928 0.96420 0.85310 1.31337 1.04914 1.05781 0.43842 0.33154 0.26416 1.13235 0.85931 0.95059 0.87544 0.97871 1.20797 1.25345 0.12578 0.40770 0.46435 1.13244 0.85924 0.97317 0.83152 1.30966 1.07482 1.03026 0.44695 0.21574 0.34597 1.15921 0.83104 0.81638 0.72482 0.95183 1.10697 1.01506 0.05264 0.33926 0.15059 1.17432 0.81414 0.72707 0.66493 0.82446 0.89890 0.90269 0.10944 0.12194 0.18181 1.17432 0.81413 0.72702 0.67721 0.95198 0.86239 0.81428 0.16846 0.09397 0.11998 1.17435 0.81418 0.72808 0.52337 0.87437 0.85683 0.87719 0.05685 0.03599 0.06231 1.17435 0.81417 0.72787 0.52068 0.86190 0.85366 0.89376 0.01260 0.04409 0.10448 1.17448 0.81408 0.78962 0.20557 0.88644 0.78841 0.83688 0.03705 0.10996 0.08635 1.17423 0.81427 0.72678 0.68895 0.90619 0.92208 0.89060 0.19635 0.23414 0.16454 1.17421 0.81430 0.72527 0.69191 0.90247 0.89439 0.92809 0.17117 0.18629 0.24150 1.17423 0.81428 0.72646 0.68999 0.87765 0.92644 0.91597 0.14286 0.23383 0.21335 1.17421 0.81429 0.72438 0.69843 0.90211 0.91835 0.90282 0.17101 0.22301 0.18671 1.17420 0.81410 0.71853 0.67084 0.85831 0.93281 0.90638 0.09852 0.18197 0.16786 1.17420 0.81416 0.72146 0.66662 0.85584 0.91096 0.93324 0.06738 0.17244 0.20858 1.17459 0.81392 0.80570 0.23009 0.85981 0.86142 0.74639 0.03575 0.09004 0.15695 1.17433 0.81432 0.75322 0.66163 0.75186 0.92473 0.97461 0.10030 0.16006 0.19399 0.51561 0.29574 0.50293 0.23368 0.51570 0.26004 0.51215 0.29226 0.51196 0.28783 0.51200 0.28905 0.51898 0.27557 0.51650 0.26452 0.51493 0.26440 0.51628 0.26708 0.51052 0.23092 0.51509 0.27464 0.51473 0.26437 0.51621 0.26435 0.51688 0.27067 0.51830 0.26207 0.51467 0.26539 0.51261 0.25707 0.50293 0.24359 0.50971 0.25714 0.50306 0.23812 0.49364 0.22410 0.51256 0.24775 0.51505 0.24932 0.51531 0.25175 1.1501 -0.6925 -2.1469 2.5320 -88.8325 -110.1217 -108.1169 -1.7127 -0.1654 -4.3286 13.5245 -7.7646 -5.7599 -1.7127 -0.1654 -4.3286 -118.3472 4.6876 -3.8870 16.7188 2.4885 7.3458 -5.6734 -6.9229 -0.3694 11.5354 -4975.8440 -1755.3893 -470.3396 -192.9725 163.5621 -306.0881 -90.2653 152.2004 -87.1845 -1306.1600 -1044.9894 -383.8530 -50.1374 39.2457 -86.1541 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 0 218.1439999999999 AuxInfo=1/0/N:10,11,12,13,17,14,15,5,6,7,8,9,16,4,1,3,2/E:(1,2,3,4)(8,9)(10,11)/CRV:12.3,13.3,15.1,16.1/rA:42O1OO1NCCCCC3CCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s1s4;s7;s7;s8;s8;s9;s14;s2s3s15;s2;s5;s5;s6;s6;s7;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.039876 0.000000 4.867405 2.327137 0.000000 2.329251 6.188349 5.276799 0.000000 2.758138 7.383287 6.663816 1.490810 0.000000 3.697192 6.653773 5.327818 1.484348 2.559923 0.000000 3.530344 7.992263 7.577916 2.581000 1.559018 3.484673 0.000000 4.556062 7.310565 5.612063 2.603745 3.424758 1.565504 4.644892 0.000000 1.275739 4.931099 4.305616 1.395306 2.466635 2.539988 3.381520 3.506118 0.000000 4.715817 8.626817 8.051781 3.187990 2.594501 3.464858 1.548121 4.687470 4.222008 0.000000 3.186168 7.275901 7.307316 3.143192 2.589730 4.267526 1.545915 5.609462 3.336697 2.544024 0.000000 5.112678 8.577836 6.968485 3.231510 3.384418 2.608700 4.632168 1.548388 4.321871 4.751377 5.873640 0.000000 4.447299 6.543705 4.663507 3.185797 4.196998 2.601618 5.592572 1.545709 3.517770 5.918443 6.323161 2.538969 0.000000 2.448592 3.736540 2.903314 2.517843 3.876721 2.960277 4.677839 3.818866 1.539599 5.216109 4.483069 5.029568 3.523701 0.000000 2.766476 2.397851 2.479831 3.825811 4.985449 4.483146 5.653141 5.290040 2.538215 6.363135 5.093939 6.441112 4.766679 1.538282 0.000000 4.191782 1.397848 1.254729 5.020961 6.308166 5.371828 7.065421 5.937315 3.848913 7.654558 6.571836 7.225840 5.156192 2.531470 1.516126 0.000000 6.430464 1.483253 2.730046 7.454204 8.717778 7.757134 9.395356 8.252499 6.252376 9.966450 8.732835 9.576540 7.344474 4.954343 3.771158 2.439383 0.000000 3.714267 8.225007 7.263285 2.113251 1.102606 2.627818 2.178194 3.085353 3.309277 2.797670 3.523534 2.611042 4.060222 4.606066 5.842021 7.062745 9.496939 0.000000 2.326446 7.282909 6.722834 2.098987 1.104387 3.387208 2.179816 4.046608 2.534997 3.527871 2.814455 3.906313 4.492174 4.064919 4.924027 6.284615 8.635191 1.791578 0.000000 3.945980 5.984525 4.616868 2.115520 3.433618 1.104215 4.172337 2.176959 2.678257 4.035923 4.657988 3.529915 2.839435 2.501794 4.011574 4.717956 7.012333 3.681339 4.201310 0.000000 4.409474 7.545584 6.314307 2.104661 2.667027 1.105231 3.195234 2.175327 3.348568 2.737937 4.176652 2.801473 3.527706 3.876469 5.369657 6.314382 8.674591 2.545561 3.695825 1.773271 0.000000 4.186173 8.908295 8.529688 3.463342 2.124819 4.370218 1.112429 5.328268 4.250560 2.161336 2.163001 5.012167 6.280482 5.650382 6.563597 8.003673 10.327566 2.428764 2.412961 5.169922 4.034255 0.000000 5.517093 7.781980 5.944348 3.472619 4.327240 2.125815 5.363926 1.112574 4.375289 5.111122 6.342774 2.156430 2.162477 4.432444 5.922373 6.406323 8.615976 3.935537 5.064299 2.385161 2.416988 6.082908 0.000000 4.622219 7.960674 7.350593 2.977111 2.932340 3.010010 2.201307 4.401520 3.915679 1.106293 2.796845 4.810721 5.596991 4.621260 5.800206 6.991214 9.248042 3.262820 3.930369 3.311352 2.295663 3.094146 4.696441 0.000000 5.315028 9.307930 8.491028 3.484354 2.819301 3.450848 2.213917 4.379834 4.728665 1.107145 3.521215 4.188676 5.758129 5.727103 7.010179 8.233144 10.599053 2.571282 3.808494 4.177487 2.552526 2.536164 4.709218 1.795358 0.000000 5.495010 9.322115 8.928281 4.219208 3.544805 4.539297 2.193863 5.781547 5.128040 1.105856 2.790520 5.804903 7.020314 6.096125 7.127720 8.448298 10.685891 3.775512 4.349617 5.023102 3.776158 2.485704 6.154399 1.781009 1.787543 0.000000 4.237360 8.065404 8.248395 4.181890 3.542176 5.180351 2.192093 6.557222 4.415076 2.782842 1.106363 6.764934 7.366436 5.468012 6.001375 7.462438 9.524178 4.349076 3.790588 5.534074 4.926888 2.492574 7.217618 3.129307 3.805598 2.571603 0.000000 2.709490 7.035103 7.228730 3.402393 2.801171 4.745545 2.203321 5.953202 3.277939 3.514422 1.102861 6.164203 6.447493 4.522100 4.897092 6.412293 8.511436 3.802206 2.577716 5.165463 4.856843 2.533540 6.810383 3.815555 4.384409 3.807495 1.798529 0.000000 2.982236 6.423858 6.492069 2.910862 2.913792 3.911264 2.196915 5.376595 2.894712 2.804496 1.106039 5.928532 6.013733 3.737221 4.318871 5.742149 7.859202 3.903245 3.273421 4.049191 3.920383 3.093723 6.026023 2.602345 3.827578 3.155292 1.786894 1.779502 0.000000 6.044089 9.226728 7.445345 4.273279 4.463720 3.549648 5.721717 2.189183 5.263306 5.796256 6.975466 1.105796 2.800144 5.834247 7.214605 7.849733 10.116020 3.654856 4.898896 4.335512 3.755948 6.044025 2.453813 5.844634 5.150576 6.828343 7.865926 7.236921 7.023526 0.000000 5.549924 9.242105 7.736206 3.480091 3.348699 2.812447 4.297119 2.213387 4.762909 4.157323 5.686631 1.106687 3.516580 5.570136 7.028719 7.915493 10.303479 2.410683 4.053285 3.788460 2.555553 4.590958 2.548062 4.327405 3.407419 5.135575 6.450493 6.121501 5.828417 1.786455 0.000000 4.576048 8.444409 7.002612 3.074457 2.956504 2.980106 4.348926 2.205630 4.029926 4.812722 5.544164 1.105177 2.775478 4.970662 6.249822 7.141815 9.505831 2.212025 3.195951 3.974195 3.312319 4.593875 3.091374 5.027527 4.363818 5.850335 6.474351 5.657152 5.729182 1.780533 1.794499 0.000000 4.653483 5.831323 3.788350 3.562151 4.816030 2.891291 6.093825 2.212577 3.631128 6.337497 6.635214 3.511352 1.105211 3.154512 4.311030 4.439904 6.513528 4.848738 5.150537 2.687496 3.866103 6.905286 2.484801 5.838138 6.291328 7.411967 7.667080 6.790148 6.149088 3.766760 4.386617 3.836693 0.000000 5.402106 7.363070 5.360532 4.191232 5.033089 3.553710 6.472907 2.189458 4.566220 6.775475 7.308736 2.709947 1.105582 4.582554 5.738486 5.990578 8.038180 4.722615 5.270263 3.841280 4.349935 7.063096 2.540016 6.520892 6.484575 7.880251 8.347132 7.406495 7.066123 2.515843 3.757838 2.986557 1.782554 0.000000 3.663446 6.158306 4.516812 2.901340 3.800800 2.872875 5.284716 2.199675 2.970842 5.894694 5.899803 2.867662 1.105983 3.217382 4.286367 4.824907 7.054342 3.813308 3.839711 3.229957 3.875712 5.907451 3.094164 5.683210 5.849587 6.982127 6.985476 5.848135 5.668255 3.275831 3.864482 2.661630 1.793009 1.783358 0.000000 3.139363 3.959584 2.462293 2.880219 4.302660 2.943812 5.336437 3.354367 2.188472 5.806427 5.379161 4.662580 2.718993 1.104151 2.160514 2.584822 4.944348 4.824133 4.498447 2.460417 3.986885 6.268433 3.900505 5.218591 6.142188 6.773033 6.400629 5.420040 4.710001 5.305551 5.359351 4.688114 2.171456 3.704114 2.538708 0.000000 3.210033 4.063962 3.280237 2.750841 4.133546 2.854385 4.671476 3.950256 2.182069 4.900233 4.455748 5.269016 3.963909 1.106900 2.182948 2.967406 5.221914 4.835322 4.562624 2.098681 3.570986 5.736758 4.343350 4.117703 5.448010 5.714141 5.324498 4.735420 3.552734 6.101735 5.650837 5.399265 3.492831 5.039019 3.923482 1.768128 0.000000 3.056970 2.498553 3.279535 4.223824 5.253564 4.967818 5.624043 6.001124 2.984209 6.294226 4.799594 7.130658 5.680125 2.208131 1.102947 2.151741 3.958193 6.212713 5.224645 4.465156 5.705211 6.545102 6.602527 5.703732 7.077212 6.918620 5.568223 4.628626 3.937471 7.986250 7.593962 6.945355 5.245032 6.700564 5.228538 3.074774 2.454917 0.000000 2.350821 2.806076 3.062071 3.976179 4.924319 4.874154 5.691946 5.555033 2.592080 6.635155 5.124887 6.514680 4.917918 2.165043 1.108114 2.148531 4.148299 5.792901 4.619297 4.625642 5.796609 6.471510 6.335356 6.239368 7.267324 7.406043 6.068897 4.701395 4.541339 7.273141 7.160666 6.141200 4.641893 5.819983 4.212145 2.661281 3.063070 1.755549 0.000000 6.896906 2.133819 2.717446 7.607496 8.957852 7.713226 9.610087 8.196271 6.526256 10.018294 9.016109 9.608275 7.351793 5.095419 4.147436 2.740198 1.103079 9.687614 9.005575 6.859238 8.582530 10.600827 8.420313 9.211681 10.614131 10.738277 9.790105 8.924175 8.073931 10.115544 10.301761 9.664227 6.419280 8.032128 7.225941 5.008038 5.166566 4.328097 4.745936 0.000000 6.601378 2.133634 2.714814 7.648584 8.902974 7.938063 9.734584 8.240018 6.453866 10.379393 9.182305 9.505527 7.164046 5.215090 4.107625 2.727845 1.103064 9.615433 8.749830 7.266065 8.926489 10.625339 8.631299 9.714226 10.939516 11.169193 10.046611 8.897262 8.378495 9.953392 10.320583 9.394339 6.356795 7.739226 6.835872 5.017465 5.647592 4.529975 4.294649 1.796710 0.000000 7.033076 2.058560 3.795360 8.243048 9.438743 8.646423 10.014743 9.230500 6.987563 10.625302 9.214600 10.531926 8.361104 5.771327 4.454084 3.317296 1.098899 10.280357 9.307391 7.912415 9.532719 10.924497 9.624464 9.920457 11.328298 11.276015 9.933998 8.941950 8.345206 11.112624 11.232241 10.416474 7.562536 9.079737 8.015864 5.890662 6.014328 4.427644 4.742913 1.816747 1.816536 0.000000 0.6355312 0.2207713 0.1778614 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= 213 215 215 215 215 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 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= 11628 NPrTT= 57723 LenC2= 10322 LenP2D= 32712. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 2.76D-03 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 214 214 215 215 215 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -789.292072933298 -789.271058268529 0.021014664769 -789.609275594806 -0.338217326277 -789.526956091587 0.082319503219 -789.735784092596 -0.208828001009 -789.768161498794 -0.032377406198 -789.768570294516 -0.000408795723 -789.769004050845 -0.000433756329 -789.769025366723 -0.000021315878 -789.769029819638 -0.000004452915 -789.769030054507 -0.000000234869 -789.769030190951 -0.000000136444 -789.769030258553 -0.000000067602 -789.769030307198 -0.000000048645 -789.769030307692 -0.000000000494 -789.769030307813 -0.000000000121 -789.769030307808 0.000000000005 -789.769030307850 -0.000000000042 -789.769030308 18 7.865619143524e+02 -4.461785286263e+03 1.575634173356e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063499. IVT= 166474 IEndB= 166474 NGot= 939524096 MDV= 643857418 LenX= 643857418 LenY= 643808577 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.52470397e-01 -2.72445792e-01 -8.44645461e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.013502294 0.035914684 0.055991788 -0.001600566 0.018454785 0.006442907 0.009205057 -0.063720360 -0.024131087 0.006614302 -0.003593703 -0.006006666 0.000266829 -0.001593877 0.014172545 -0.000396369 0.004222577 -0.010125840 0.005777379 0.000585815 0.006981164 -0.000022591 -0.002658045 -0.010082778 0.018370077 -0.027575378 -0.043009969 0.002901664 0.002071894 -0.004185326 -0.005913785 0.003178111 0.005969199 0.004281560 -0.002782153 0.003641789 -0.005838448 -0.002985556 0.001370933 -0.000911290 -0.011427037 -0.005206632 0.007816849 0.008673006 0.007221086 -0.003962341 0.054172385 0.019638390 -0.005427737 0.003901469 0.000076833 -0.005385945 0.010486634 -0.000737168 -0.000732422 -0.002475327 -0.010114877 0.002298308 -0.000002849 0.004772337 -0.011075547 -0.008819001 0.005540048 -0.003789600 -0.003163757 -0.004162210 0.000777840 0.003498648 0.004965982 0.001868299 0.004060164 -0.002443437 0.005780721 -0.005215083 0.002124082 0.002523215 0.005968202 -0.002506342 0.004431763 0.006107198 -0.002079328 -0.001238638 0.000713561 0.002371434 -0.002946006 -0.002968546 -0.006422206 0.000599931 -0.006707921 0.001073711 0.004845875 0.002691320 -0.005569907 0.000608030 -0.004680843 0.000608524 0.001065987 -0.005424293 -0.000723145 0.001872022 -0.006303843 -0.000449547 0.001272237 0.003142170 0.004652000 -0.004424416 0.015234840 -0.000327688 -0.000490572 0.000024702 0.001145180 -0.001895786 -0.006766886 -0.000066660 0.000231993 -0.002249122 -0.007882628 -0.002498686 -0.003851887 -0.003918496 -0.004711452 -0.005866848 0.001973282 -0.006645445 -0.002269850 -0.000581276 0.063720360 0.012217196 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -789.792329433543 -789.792352050893 -0.000022617350 -789.792351656095 0.000000394798 -789.792352144131 -0.000000488036 -789.792352157239 -0.000000013109 -789.792352159899 -0.000000002660 -789.792352160222 -0.000000000323 -789.792352160252 -0.000000000030 -789.792352160257 -0.000000000005 -789.792352160 9 7.858041109231e+02 -4.425736666460e+03 1.558150347518e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063499. IVT= 166474 IEndB= 166474 NGot= 939524096 MDV= 643857418 LenX= 643857418 LenY= 643808577 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= 24310 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.804197 -18.757879 -18.722477 -14.025641 -10.025142 -9.990060 -9.948016 -9.935880 -9.920403 -9.913242 -9.906647 -9.906038 -9.903271 -9.888790 -9.883914 -9.883881 -9.870478 -1.004389 -0.935462 -0.926176 -0.844301 -0.731580 -0.724433 -0.713526 -0.665053 -0.639795 -0.627047 -0.615957 -0.607457 -0.585425 -0.528318 -0.512276 -0.495954 -0.459832 -0.459479 -0.445748 -0.431907 -0.418035 -0.414701 -0.407215 -0.402599 -0.400325 -0.387349 -0.384937 -0.374626 -0.368624 -0.364537 -0.355734 -0.341755 -0.336737 -0.335942 -0.327421 -0.325097 -0.321100 -0.313599 -0.303334 -0.300111 -0.296075 -0.292677 -0.290167 -0.286266 -0.282548 -0.277884 -0.254956 -0.226700 -0.196097 -0.193117 -0.041645 -0.018209 0.044841 0.064682 0.081864 0.084618 0.089047 0.092986 0.097828 0.102728 0.108422 0.116754 0.121050 0.126196 0.133098 0.136771 0.140134 0.144463 0.151242 0.159260 0.159671 0.165031 0.170809 0.172833 0.174441 0.178401 0.181405 0.184406 0.192342 0.193408 0.199421 0.203402 0.206877 0.211900 0.214728 0.221599 0.226263 0.232478 0.240050 0.244705 0.248373 0.258163 0.264038 0.273707 0.285276 0.290281 0.292543 0.299679 0.310693 0.312046 0.322976 0.329043 0.336568 0.338888 0.341638 0.347142 0.360972 0.367285 0.370547 0.382622 0.385447 0.393162 0.401325 0.418629 0.423169 0.427616 0.433980 0.455489 0.460798 0.466439 0.470536 0.482151 0.494384 0.503198 0.514889 0.527080 0.542253 0.564928 0.572157 0.584821 0.599650 0.606727 0.656050 0.684578 0.703630 0.723119 0.748776 0.769163 0.782642 0.796237 0.822481 0.833520 0.846421 0.855490 0.872251 0.895574 0.910465 0.917867 0.942454 0.952296 0.959938 0.973534 0.992103 0.999312 1.008364 1.019216 1.042555 1.046126 1.049652 1.059343 1.072817 1.087025 1.106311 1.120504 1.125716 1.133096 1.144669 1.148661 1.161949 1.173998 1.181004 1.195950 1.213012 1.241939 1.271086 1.305882 1.329954 1.367342 1.385362 1.401910 1.438430 1.488454 1.557686 1.647469 1.720621 1.758142 22.389989 22.458192 22.487128 22.500201 22.506593 22.606484 22.617548 22.628675 22.638876 22.641516 22.664588 22.684807 22.693855 31.538638 41.502578 41.544431 41.593232 29.116055 29.117248 29.117386 22.046552 15.957580 15.958136 15.958584 15.958102 15.957792 15.959966 15.955403 15.955298 15.959926 15.957038 15.956914 15.957165 15.956962 2.489472 2.413807 2.822772 2.041692 1.363123 1.494202 1.432296 1.596304 1.447883 1.522938 1.402671 1.354511 1.536975 1.464789 1.438920 1.759442 1.269773 1.416253 1.049356 1.155676 1.351524 1.284848 1.688873 1.266172 1.079140 1.037856 1.197173 1.229914 1.167510 1.359913 1.429775 1.089997 1.242034 1.646334 1.256925 1.139770 1.474168 1.205243 1.495377 2.094543 1.276185 1.236749 1.240234 1.481973 1.277265 1.294376 2.304890 2.405906 2.094030 2.234398 2.258141 2.094535 1.978650 1.184652 1.193231 1.193298 1.245949 1.249370 1.218261 0.980678 1.144999 1.236864 1.040962 1.080180 1.224255 1.316032 1.264228 1.290897 1.383630 1.174019 1.143783 1.435301 1.077124 1.349654 1.158426 1.255781 1.383452 1.278198 1.295920 1.441151 1.239257 1.335754 1.600016 1.339486 1.351273 1.307109 1.498167 1.238559 1.512375 1.473596 1.609365 1.622400 1.189632 1.659415 1.424188 1.467974 1.705062 1.641770 1.571884 1.753158 1.774576 1.859244 1.681784 1.282272 1.663523 1.697884 1.810921 1.901925 1.765939 2.070090 2.024108 1.660664 2.029413 1.683174 1.809435 2.562111 2.331631 2.256916 1.920999 2.511968 2.204806 2.145766 2.567400 2.844998 2.031913 3.040127 2.053021 1.756017 1.851714 1.877595 1.754262 2.074330 2.425986 2.334890 2.348686 2.402739 2.459387 2.477001 2.338169 2.594916 2.826703 2.718046 2.782544 2.972898 2.914756 2.876680 2.852915 2.801810 2.809828 2.961098 2.928281 3.039029 3.022614 3.001599 2.931310 2.730244 2.729143 2.690858 2.733321 2.711839 2.647033 2.762829 2.690348 2.702349 2.729534 2.742580 2.728137 2.701863 2.677457 2.651263 2.698605 2.686694 2.748972 2.703216 2.745257 2.899286 2.817896 2.892695 2.861480 2.872313 2.867702 2.992293 3.842573 5.032210 5.349158 5.215513 57.405810 57.403265 57.414857 57.412048 57.393446 57.396869 57.399869 57.398074 57.394851 57.397575 57.373912 57.379024 57.379067 80.071260 105.850043 105.841479 105.843170 7.858041109231D+02 PT5240.900S Thu Feb 1 14:42:57 2018 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 N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.263441 -0.255661 -0.219781 -0.147815 -0.419694 -0.403757 -0.003522 -0.007565 0.271153 -0.718148 -0.729589 -0.715058 -0.715310 -0.523529 -0.524871 0.225339 -0.509050 0.188644 0.263390 0.224261 0.195595 0.200218 0.198956 0.205456 0.218977 0.220674 0.216643 0.258559 0.210263 0.220902 0.219437 0.212443 0.219630 0.219936 0.230321 0.253478 0.233156 0.258825 0.282266 0.239687 0.235632 0.232949 0.00000 -9.99006 -9.94802 -9.93588 -9.92040 -9.91324 -9.90665 -9.90604 -9.90327 -9.88879 -9.88391 -9.88388 -9.87048 -1.00439 -0.93546 -0.92618 -0.84430 -0.73158 -0.72443 -0.71353 -0.66505 -0.63980 -0.62705 -0.61596 -0.60746 -0.58542 -0.52832 -0.51228 -0.49595 -0.45983 -0.45948 -0.44575 -0.43191 -0.41804 -0.41470 -0.40722 -0.40260 -0.40033 -0.38735 -0.38494 -0.37463 -0.36862 -0.36454 -0.35573 -0.34175 -0.33674 -0.33594 -0.32742 -0.32510 -0.32110 -0.31360 -0.30333 -0.30011 -0.29608 -0.29268 -0.29017 -0.28627 -0.28255 -0.27788 -0.25496 -0.22670 -0.19610 -0.19312 -0.04165 -0.01821 0.04484 0.06468 0.08186 0.08462 0.08905 0.09299 0.09783 0.10273 0.10842 0.11675 0.12105 0.12620 0.13310 0.13677 0.14013 0.14446 0.15124 0.15926 0.15967 0.16503 0.17081 0.17283 0.17444 0.17840 0.18140 0.18441 0.19234 0.19341 0.19942 0.20340 0.20688 0.21190 0.21473 0.22160 0.22626 0.23248 0.24005 0.24470 0.24837 0.25816 0.26404 0.27371 0.28528 0.29028 0.29254 0.29968 0.31069 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S 1.13250 0.85920 0.96716 0.87881 1.30852 1.04340 1.02910 0.45698 0.34924 0.27476 1.13242 0.85926 0.95410 0.89066 0.96728 1.19005 1.25306 0.14409 0.40408 0.46881 1.13253 0.85917 0.97581 0.85521 1.30772 1.04805 1.02141 0.45872 0.22641 0.36967 1.15922 0.83104 0.81797 0.72179 0.95342 1.06950 1.04285 0.05630 0.31075 0.18471 1.17433 0.81415 0.73089 0.65934 0.82234 0.88780 0.92083 0.13181 0.09893 0.18258 1.17433 0.81416 0.72970 0.67938 0.95809 0.84555 0.82577 0.17587 0.08572 0.13132 1.17438 0.81416 0.72779 0.53822 0.88315 0.84903 0.86421 0.09091 0.02937 0.03827 1.17438 0.81417 0.72737 0.53499 0.85508 0.84713 0.89340 0.02358 0.03976 0.09045 1.17456 0.81413 0.78826 0.24909 0.87617 0.77026 0.82551 0.04287 0.11824 0.08229 1.17427 0.81433 0.72513 0.69425 0.90865 0.91619 0.87521 0.21842 0.23573 0.14805 1.17426 0.81432 0.72551 0.69215 0.89092 0.88321 0.93047 0.15629 0.17450 0.24499 1.17426 0.81433 0.72495 0.69789 0.87575 0.91912 0.90783 0.15303 0.24131 0.20815 1.17425 0.81434 0.72365 0.70135 0.89162 0.90915 0.90662 0.16376 0.21300 0.20260 1.17421 0.81413 0.71949 0.67466 0.84930 0.94057 0.90258 0.09688 0.18918 0.17133 1.17421 0.81416 0.72341 0.66392 0.84275 0.91090 0.94357 0.06124 0.16848 0.21268 1.17469 0.81395 0.80683 0.26252 0.85085 0.84587 0.72212 0.03620 0.07753 0.16864 1.17437 0.81434 0.75154 0.67100 0.74095 0.91731 0.97091 0.10397 0.16271 0.19838 0.51959 0.25684 0.50856 0.23482 0.51799 0.26126 0.51699 0.24977 0.51516 0.29217 0.51520 0.29141 0.51161 0.27434 0.51185 0.28580 0.51075 0.27174 0.51157 0.28583 0.50929 0.24814 0.51081 0.28323 0.51088 0.27053 0.51168 0.28356 0.51128 0.26302 0.51211 0.26926 0.51048 0.27569 0.50964 0.26429 0.50734 0.20799 0.51101 0.25848 0.50748 0.23876 0.49695 0.21335 0.51018 0.25055 0.50995 0.24891 0.51315 0.25286 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 N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.299671 -0.263802 -0.254705 -0.147537 -0.422988 -0.419884 -0.009504 -0.000306 0.258616 -0.710233 -0.686614 -0.716621 -0.700330 -0.532339 -0.515312 0.240799 -0.505480 0.223574 0.256627 0.220749 0.233239 0.192670 0.193393 0.214049 0.202356 0.217504 0.202603 0.242567 0.205960 0.218590 0.204760 0.225697 0.218635 0.213827 0.226073 0.284670 0.230505 0.253760 0.289700 0.239270 0.241145 0.233987 0.00000 4.99237411e-01 -3.11774912e-01 -9.66883737e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2689 -0.7925 -2.4576 2.8771 -86.8596 -109.2964 -108.8409 -2.7779 -0.6527 -3.6392 14.8060 -7.6308 -7.1753 -2.7779 -0.6527 -3.6392 -132.3836 0.9407 -2.6762 18.7554 3.5153 5.4668 -9.7888 -6.8475 -0.8143 9.5989 -4695.6813 -2016.4719 -487.4616 -139.3486 117.6915 -234.5641 -70.4771 120.1885 -63.0053 -1329.7175 -1022.6263 -428.8998 -33.8287 26.4076 -65.1454 0 -789.7923522 3.707E-9 3.486E-5 11.0079212,-5.6732975,-5.3346237,-2.065311,-0.4852878,-2.7056858 C01 [X(C13H25N1O3)] 0.4992374 -0.3117749 -0.9668837 @ 0.000028705 -0.000068703 -0.000140751 -0.000025590 -0.000006870 -0.000026171 -0.000001837 0.000085442 0.000026149 0.000118545 -0.000006231 -0.000059821 0.000004221 0.000026222 -0.000004228 -0.000017021 -0.000036878 0.000020182 -0.000009166 -0.000003366 -0.000055872 0.000030722 0.000023797 0.000008236 -0.000148630 0.000084230 0.000179125 -0.000005413 0.000019912 -0.000000199 0.000040679 -0.000047739 -0.000040978 -0.000003344 -0.000020400 -0.000003056 -0.000038761 0.000001863 -0.000036436 -0.000022193 0.000025564 0.000004623 0.000035724 0.000000986 -0.000021086 0.000003583 -0.000087525 0.000000357 0.000033028 0.000011630 0.000020397 0.000001190 -0.000027910 0.000011917 -0.000010421 0.000009903 0.000004340 0.000017867 -0.000008460 -0.000003468 0.000015858 -0.000006688 -0.000002263 0.000017005 -0.000010078 0.000003211 -0.000019453 0.000026413 -0.000020356 0.000005823 -0.000010504 -0.000003401 -0.000001108 -0.000008573 0.000000860 -0.000006370 -0.000011167 0.000013314 -0.000009195 -0.000003345 0.000008630 -0.000020839 0.000001457 0.000011747 -0.000006128 0.000003403 0.000018500 -0.000004268 0.000011505 -0.000010888 0.000004241 -0.000007636 0.000011137 -0.000020493 0.000019479 0.000000274 0.000006894 -0.000000937 -0.000000240 0.000002455 0.000002823 0.000037060 0.000020299 -0.000008526 0.000027642 0.000010348 -0.000001963 0.000006910 -0.000017169 0.000002927 -0.000000158 0.000005728 0.000008142 0.000006533 -0.000009462 -0.000004111 0.000008165 -0.000004439 0.000010333 -0.000000246 0.000000547 0.000006403 -0.000000336 -0.000002161 0.000005173 0.000000647 218.1439999999999 AuxInfo=1/0/N:10,11,12,13,17,14,15,5,6,7,8,9,16,4,1,3,2/E:(1,2,3,4)(8,9)(10,11)/CRV:12.3,13.3,15.1,16.1/rA:42O1OO1NCCCCC3CCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s1s4;s7;s7;s8;s8;s9;s14;s2s3s15;s2;s5;s5;s6;s6;s7;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000245402 EM64L-G09RevD.01 1-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C13H25NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 218.1439999999999 0 1 AuxInfo=1/0/N:10,11,12,13,17,14,15,5,6,7,8,9,16,4,1,3,2/E:(1,2,3,4)(8,9)(10,11)/CRV:12.3,13.3,15.1,16.1/rA:42O1OO1NCCCCC3CCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s1s4;s7;s7;s8;s8;s9;s14;s2s3s15;s2;s5;s5;s6;s6;s7;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13178.inp" -scrdir="/scratch/" chk=000245402-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 000245402 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000294 0.000069 0.089412 0.026666 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.591999e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1291.9898268102 220 508 220 67 67 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 0 218.1439999999999 AuxInfo=1/0/N:10,11,12,13,17,14,15,5,6,7,8,9,16,4,1,3,2/E:(1,2,3,4)(8,9)(10,11)/CRV:12.3,13.3,15.1,16.1/rA:42O1OO1NCCCCC3CCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s1s4;s7;s7;s8;s8;s9;s14;s2s3s15;s2;s5;s5;s6;s6;s7;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.039876 0.000000 4.867406 2.327137 0.000000 2.329252 6.188349 5.276798 0.000000 2.758137 7.383287 6.663816 1.490810 0.000000 3.697193 6.653773 5.327819 1.484348 2.559923 0.000000 3.530345 7.992264 7.577917 2.581001 1.559019 3.484673 0.000000 4.556063 7.310564 5.612063 2.603745 3.424758 1.565504 4.644892 0.000000 1.275739 4.931099 4.305617 1.395306 2.466634 2.539989 3.381520 3.506118 0.000000 4.715817 8.626817 8.051780 3.187990 2.594501 3.464858 1.548120 4.687470 4.222008 0.000000 3.186168 7.275901 7.307316 3.143193 2.589730 4.267526 1.545916 5.609463 3.336696 2.544024 0.000000 5.112678 8.577836 6.968486 3.231510 3.384417 2.608700 4.632168 1.548389 4.321871 4.751377 5.873640 0.000000 4.447300 6.543705 4.663508 3.185797 4.196998 2.601619 5.592573 1.545709 3.517770 5.918443 6.323161 2.538970 0.000000 2.448592 3.736540 2.903315 2.517842 3.876720 2.960276 4.677839 3.818866 1.539599 5.216108 4.483068 5.029567 3.523701 0.000000 2.766476 2.397851 2.479831 3.825811 4.985449 4.483146 5.653141 5.290040 2.538215 6.363134 5.093939 6.441112 4.766679 1.538283 0.000000 4.191782 1.397848 1.254729 5.020960 6.308166 5.371827 7.065421 5.937315 3.848913 7.654558 6.571835 7.225840 5.156192 2.531471 1.516126 0.000000 6.430463 1.483253 2.730046 7.454204 8.717777 7.757134 9.395357 8.252498 6.252376 9.966449 8.732834 9.576540 7.344474 4.954342 3.771157 2.439383 0.000000 3.714267 8.225006 7.263285 2.113251 1.102606 2.627818 2.178194 3.085354 3.309277 2.797670 3.523534 2.611042 4.060223 4.606065 5.842020 7.062744 9.496938 0.000000 2.326447 7.282910 6.722835 2.098987 1.104386 3.387209 2.179816 4.046609 2.534997 3.527870 2.814455 3.906313 4.492175 4.064919 4.924028 6.284615 8.635191 1.791577 0.000000 3.945981 5.984525 4.616869 2.115519 3.433618 1.104215 4.172338 2.176959 2.678258 4.035923 4.657988 3.529916 2.839435 2.501794 4.011574 4.717956 7.012332 3.681339 4.201310 0.000000 4.409475 7.545583 6.314308 2.104661 2.667027 1.105231 3.195234 2.175328 3.348568 2.737936 4.176652 2.801473 3.527706 3.876469 5.369657 6.314382 8.674591 2.545561 3.695824 1.773271 0.000000 4.186173 8.908295 8.529689 3.463343 2.124820 4.370219 1.112430 5.328269 4.250559 2.161337 2.163001 5.012167 6.280483 5.650382 6.563597 8.003674 10.327566 2.428764 2.412961 5.169923 4.034255 0.000000 5.517093 7.781980 5.944348 3.472618 4.327240 2.125815 5.363926 1.112574 4.375288 5.111122 6.342774 2.156430 2.162476 4.432443 5.922373 6.406323 8.615975 3.935537 5.064299 2.385160 2.416988 6.082909 0.000000 4.622220 7.960674 7.350593 2.977111 2.932340 3.010010 2.201308 4.401521 3.915679 1.106293 2.796845 4.810721 5.596991 4.621259 5.800205 6.991214 9.248041 3.262820 3.930369 3.311352 2.295663 3.094146 4.696441 0.000000 5.315029 9.307930 8.491028 3.484355 2.819301 3.450848 2.213916 4.379834 4.728664 1.107145 3.521215 4.188675 5.758129 5.727103 7.010179 8.233144 10.599053 2.571282 3.808493 4.177487 2.552526 2.536164 4.709217 1.795359 0.000000 5.495010 9.322115 8.928282 4.219209 3.544806 4.539297 2.193863 5.781548 5.128040 1.105857 2.790520 5.804904 7.020314 6.096125 7.127720 8.448298 10.685891 3.775512 4.349617 5.023103 3.776158 2.485705 6.154399 1.781010 1.787543 0.000000 4.237360 8.065404 8.248396 4.181891 3.542176 5.180351 2.192093 6.557223 4.415076 2.782842 1.106363 6.764934 7.366436 5.468012 6.001375 7.462438 9.524178 4.349076 3.790588 5.534074 4.926888 2.492574 7.217617 3.129307 3.805599 2.571603 0.000000 2.709490 7.035102 7.228729 3.402394 2.801171 4.745545 2.203321 5.953202 3.277938 3.514422 1.102861 6.164202 6.447494 4.522100 4.897092 6.412293 8.511435 3.802206 2.577715 5.165463 4.856842 2.533540 6.810382 3.815555 4.384408 3.807495 1.798529 0.000000 2.982236 6.423858 6.492069 2.910863 2.913792 3.911265 2.196915 5.376596 2.894713 2.804496 1.106038 5.928532 6.013734 3.737222 4.318871 5.742149 7.859202 3.903245 3.273421 4.049191 3.920383 3.093724 6.026023 2.602345 3.827578 3.155292 1.786894 1.779502 0.000000 6.044090 9.226728 7.445346 4.273279 4.463721 3.549648 5.721717 2.189184 5.263307 5.796256 6.975466 1.105796 2.800144 5.834248 7.214606 7.849734 10.116020 3.654857 4.898896 4.335512 3.755948 6.044025 2.453813 5.844634 5.150576 6.828343 7.865926 7.236921 7.023526 0.000000 5.549925 9.242105 7.736207 3.480091 3.348699 2.812448 4.297119 2.213387 4.762909 4.157323 5.686631 1.106687 3.516581 5.570136 7.028719 7.915493 10.303479 2.410683 4.053286 3.788460 2.555553 4.590958 2.548062 4.327405 3.407419 5.135575 6.450493 6.121500 5.828418 1.786455 0.000000 4.576048 8.444409 7.002613 3.074456 2.956503 2.980105 4.348926 2.205630 4.029926 4.812721 5.544164 1.105176 2.775479 4.970662 6.249822 7.141815 9.505831 2.212025 3.195951 3.974195 3.312318 4.593875 3.091373 5.027527 4.363817 5.850335 6.474351 5.657152 5.729182 1.780533 1.794499 0.000000 4.653483 5.831323 3.788351 3.562150 4.816029 2.891291 6.093825 2.212577 3.631128 6.337496 6.635213 3.511352 1.105210 3.154512 4.311030 4.439904 6.513528 4.848737 5.150537 2.687496 3.866103 6.905286 2.484801 5.838138 6.291328 7.411967 7.667080 6.790147 6.149089 3.766760 4.386617 3.836693 0.000000 5.402107 7.363070 5.360532 4.191232 5.033089 3.553710 6.472908 2.189458 4.566220 6.775475 7.308737 2.709947 1.105582 4.582555 5.738487 5.990578 8.038179 4.722616 5.270264 3.841280 4.349935 7.063097 2.540016 6.520892 6.484575 7.880251 8.347132 7.406495 7.066124 2.515844 3.757839 2.986558 1.782553 0.000000 3.663446 6.158306 4.516812 2.901340 3.800799 2.872875 5.284716 2.199675 2.970842 5.894694 5.899803 2.867662 1.105984 3.217382 4.286368 4.824907 7.054342 3.813308 3.839712 3.229957 3.875712 5.907451 3.094164 5.683210 5.849587 6.982127 6.985476 5.848134 5.668255 3.275831 3.864482 2.661631 1.793009 1.783359 0.000000 3.139363 3.959584 2.462294 2.880219 4.302659 2.943811 5.336437 3.354366 2.188472 5.806426 5.379160 4.662580 2.718993 1.104151 2.160514 2.584822 4.944348 4.824132 4.498447 2.460416 3.986884 6.268433 3.900505 5.218590 6.142188 6.773033 6.400628 5.420040 4.710001 5.305551 5.359351 4.688114 2.171456 3.704114 2.538708 0.000000 3.210033 4.063962 3.280237 2.750841 4.133546 2.854386 4.671477 3.950256 2.182070 4.900233 4.455748 5.269017 3.963910 1.106900 2.182948 2.967405 5.221914 4.835322 4.562624 2.098682 3.570987 5.736759 4.343350 4.117703 5.448010 5.714142 5.324498 4.735419 3.552735 6.101736 5.650838 5.399266 3.492832 5.039020 3.923483 1.768128 0.000000 3.056970 2.498553 3.279535 4.223823 5.253563 4.967818 5.624043 6.001124 2.984209 6.294225 4.799593 7.130657 5.680125 2.208131 1.102946 2.151740 3.958193 6.212713 5.224646 4.465156 5.705210 6.545102 6.602526 5.703732 7.077211 6.918620 5.568223 4.628625 3.937471 7.986250 7.593962 6.945354 5.245032 6.700564 5.228537 3.074773 2.454917 0.000000 2.350821 2.806075 3.062071 3.976179 4.924319 4.874154 5.691947 5.555034 2.592080 6.635155 5.124887 6.514680 4.917918 2.165044 1.108115 2.148531 4.148299 5.792901 4.619298 4.625642 5.796610 6.471510 6.335356 6.239368 7.267324 7.406044 6.068898 4.701395 4.541340 7.273141 7.160666 6.141200 4.641893 5.819984 4.212145 2.661281 3.063070 1.755550 0.000000 6.896906 2.133820 2.717446 7.607495 8.957852 7.713225 9.610088 8.196270 6.526256 10.018293 9.016108 9.608275 7.351793 5.095419 4.147436 2.740198 1.103079 9.687613 9.005575 6.859237 8.582530 10.600827 8.420312 9.211681 10.614131 10.738277 9.790105 8.924174 8.073932 10.115544 10.301761 9.664227 6.419280 8.032128 7.225940 5.008038 5.166565 4.328097 4.745936 0.000000 6.601378 2.133634 2.714813 7.648583 8.902973 7.938063 9.734585 8.240017 6.453866 10.379393 9.182305 9.505527 7.164046 5.215090 4.107625 2.727845 1.103064 9.615433 8.749830 7.266065 8.926489 10.625339 8.631299 9.714226 10.939516 11.169193 10.046610 8.897262 8.378495 9.953393 10.320584 9.394339 6.356796 7.739226 6.835872 5.017466 5.647591 4.529975 4.294649 1.796710 0.000000 7.033076 2.058560 3.795360 8.243048 9.438742 8.646424 10.014744 9.230500 6.987563 10.625302 9.214600 10.531926 8.361104 5.771327 4.454085 3.317296 1.098900 10.280357 9.307392 7.912416 9.532720 10.924498 9.624464 9.920458 11.328299 11.276015 9.933999 8.941950 8.345207 11.112624 11.232242 10.416474 7.562537 9.079737 8.015864 5.890662 6.014328 4.427645 4.742914 1.816747 1.816536 0.000000 C13H25NO3 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 0 218.1439999999999 AuxInfo=1/0/N:10,11,12,13,17,14,15,5,6,7,8,9,16,4,1,3,2/E:(1,2,3,4)(8,9)(10,11)/CRV:12.3,13.3,15.1,16.1/rA:42O1OO1NCCCCC3CCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s1s4;s7;s7;s8;s8;s9;s14;s2s3s15;s2;s5;s5;s6;s6;s7;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6355311 0.2207713 0.1778614 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= 11628 NPrTT= 57723 LenC2= 10322 LenP2D= 32712. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 2.76D-03 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 213 214 214 214 214 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -789.312271190268 -789.209290569529 0.102980620739 -789.595802652279 -0.386512082750 -789.496320236646 0.099482415632 -789.743156201847 -0.246835965201 -789.791454248079 -0.048298046232 -789.791470554815 -0.000016306735 -789.792211133578 -0.000740578764 -789.792252200183 -0.000041066605 -789.792253906269 -0.000001706086 -789.792327037948 -0.000073131679 -789.792327283142 -0.000000245194 -789.792327331670 -0.000000048528 -789.792327422823 -0.000000091153 -789.792327451575 -0.000000028751 -789.792327452214 -0.000000000639 -789.792327452258 -0.000000000045 -789.792327452256 0.000000000002 -789.792327452274 -0.000000000017 -789.792327452 19 7.858041841316e+02 -4.425736586046e+03 1.558150247652e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=301063871. IVT= 166846 IEndB= 166846 NGot= 939524096 MDV= 643857046 LenX= 643857046 LenY= 643808205 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= 24310 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= 939523452 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=300909220. 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.03D-14 1.00D-09 XBig12= 1.77D+02 4.31D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.03D-14 1.00D-09 XBig12= 9.84D+01 3.83D+00. 126 vectors produced by pass 2 Test12= 1.03D-14 1.00D-09 XBig12= 2.04D-01 4.20D-02. 126 vectors produced by pass 3 Test12= 1.03D-14 1.00D-09 XBig12= 7.71D-05 8.20D-04. 53 vectors produced by pass 4 Test12= 1.03D-14 1.00D-09 XBig12= 5.05D-09 5.19D-06. 3 vectors produced by pass 5 Test12= 1.03D-14 1.00D-09 XBig12= 2.63D-13 4.43D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 560 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 158.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 192.733 4.078 158.809 2.333 6.614 124.700 267.628 16.374 267.541 8.819 33.318 228.958 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3128.200S Thu Feb 1 14:56:25 2018 -18.80420 -18.75788 -18.72249 -14.02565 -10.02514 -9.99006 -9.94802 -9.93589 -9.92040 -9.91325 -9.90665 -9.90603 -9.90326 -9.88880 -9.88391 -9.88387 -9.87047 -1.00439 -0.93547 -0.92617 -0.84431 -0.73158 -0.72443 -0.71352 -0.66505 -0.63980 -0.62705 -0.61596 -0.60745 -0.58542 -0.52832 -0.51228 -0.49595 -0.45983 -0.45948 -0.44575 -0.43191 -0.41804 -0.41470 -0.40722 -0.40260 -0.40032 -0.38735 -0.38493 -0.37462 -0.36862 -0.36454 -0.35573 -0.34176 -0.33673 -0.33594 -0.32742 -0.32510 -0.32110 -0.31360 -0.30334 -0.30011 -0.29608 -0.29268 -0.29017 -0.28627 -0.28255 -0.27788 -0.25496 -0.22670 -0.19611 -0.19312 -0.04164 -0.01822 0.04484 0.06468 0.08187 0.08461 0.08904 0.09297 0.09782 0.10271 0.10842 0.11675 0.12104 0.12619 0.13310 0.13677 0.14013 0.14447 0.15124 0.15927 0.15967 0.16503 0.17080 0.17283 0.17443 0.17840 0.18140 0.18440 0.19234 0.19341 0.19942 0.20340 0.20687 0.21190 0.21473 0.22160 0.22626 0.23247 0.24005 0.24470 0.24837 0.25816 0.26402 0.27371 0.28527 0.29028 0.29255 0.29968 0.31070 0.31205 0.32298 0.32904 0.33657 0.33889 0.34165 0.34715 0.36098 0.36730 0.37056 0.38261 0.38546 0.39318 0.40131 0.41863 0.42317 0.42761 0.43398 0.45549 0.46080 0.46644 0.47053 0.48218 0.49439 0.50320 0.51488 0.52708 0.54225 0.56488 0.57216 0.58485 0.59966 0.60673 0.65607 0.68457 0.70363 0.72312 0.74878 0.76916 0.78263 0.79623 0.82247 0.83355 0.84641 0.85549 0.87226 0.89558 0.91046 0.91788 0.94244 0.95229 0.95995 0.97354 0.99211 0.99932 1.00836 1.01922 1.04256 1.04613 1.04966 1.05934 1.07282 1.08702 1.10631 1.12050 1.12572 1.13309 1.14467 1.14866 1.16195 1.17400 1.18100 1.19596 1.21300 1.24194 1.27108 1.30588 1.32996 1.36734 1.38535 1.40191 1.43843 1.48844 1.55768 1.64746 1.72063 1.75814 22.38999 22.45820 22.48713 22.50021 22.50659 22.60648 22.61755 22.62868 22.63888 22.64153 22.66459 22.68481 22.69386 31.53863 41.50258 41.54443 41.59322 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 N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.299721 -0.263799 -0.254713 -0.147650 -0.422873 -0.420304 -0.009363 -0.000101 0.258861 -0.710253 -0.686686 -0.716712 -0.700289 -0.532247 -0.515384 0.240855 -0.505531 0.223546 0.256608 0.220863 0.233279 0.192612 0.193373 0.214048 0.202330 0.217503 0.202621 0.242550 0.205972 0.218616 0.204775 0.225722 0.218612 0.213818 0.226038 0.284647 0.230487 0.253757 0.289700 0.239284 0.241158 0.233995 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O O N C C C C C C C C C C C C C -0.299721 -0.263799 -0.254713 -0.147650 0.057281 0.033838 0.183249 0.193271 0.258861 -0.076372 -0.035543 -0.067599 -0.041822 -0.017114 0.028073 0.240855 0.208906 0.00000 4.98403866e-01 4.57190600e-01 9.07706071e-01 1.92733456e+02 4.07822813e+00 1.58808800e+02 2.33270642e+00 6.61446120e+00 1.24699561e+02 -10.7173 -0.0008 -0.0008 -0.0007 1.8553 9.8227 20.6950 26.9419 35.0490 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 20.1810 26.9200 34.5940 41.1253 42.2333 73.1166 95.7048 102.0318 114.9554 130.3489 140.4579 170.8020 188.4505 209.7325 221.6265 224.4942 264.1903 269.5369 276.1832 286.7788 294.0904 318.3486 342.6971 368.9204 377.6832 399.7683 436.2316 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