Gaussian 09 GINC-KIMIK2102 CBGUSER 000123012 EM64L-G09RevD.01 27-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 260.15749999999986 0 1 AuxInfo=1/0/N:18,19,17,12,20,16,8,13,9,11,14,15,10,7,6,5,3,4,2,1/E:(1,2)/CRV:3.3,5.3,8.3,11.3,16.1,18.1/rA:38OOOO1O1CCCCCCCC3C3CCC3CCC3HHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6s7;s6;s2s9;s1s3s7;s9;s7;s1s4s6;s12;s10s15;s10s13;s15;s15;s5s13;s8;s8;s9;s11;s12;s12;s16;s16;s17;s18;s18;s18;s19;s19;s19;s2;s20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13602.inp" -scrdir="/scratch/" chk=000123012.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000123012 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 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 2 2 3 3 4 5 6 6 6 6 7 7 7 8 8 9 9 9 10 10 11 12 12 12 13 13 15 15 15 16 16 17 18 18 18 19 19 19 20 11 14 10 36 11 38 14 20 7 8 9 14 8 11 13 21 22 10 12 23 16 17 24 15 25 26 17 20 16 18 19 27 28 29 30 31 32 33 34 35 37 1.4454 1.3675 1.4357 0.9729 1.4228 0.9713 1.2208 1.2208 1.5036 1.5156 1.5198 1.4903 1.5135 1.5035 1.4681 1.0845 1.0845 1.5559 1.5429 1.0997 1.5402 1.505 1.0956 1.5342 1.0963 1.0963 1.3421 1.4723 1.54 1.5329 1.5371 1.0985 1.0964 1.0882 1.0956 1.0957 1.0956 1.0934 1.0963 1.0956 1.103 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 11 10 11 7 7 8 8 9 6 6 8 8 11 6 6 7 7 21 6 6 6 10 10 12 2 2 2 9 9 16 1 1 1 3 3 7 9 9 9 15 15 25 7 7 17 1 1 4 12 12 12 16 16 18 10 10 10 15 15 27 10 10 13 15 15 15 30 30 31 15 15 15 33 33 34 5 5 13 1 2 3 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 14 36 38 9 14 9 14 14 11 13 11 13 13 21 22 21 22 22 10 12 23 12 23 23 9 16 17 16 17 17 3 7 24 7 24 24 15 25 26 25 26 26 17 20 20 4 6 6 16 18 19 18 19 19 15 27 28 27 28 28 13 29 29 30 31 32 31 32 32 33 34 35 34 35 35 13 37 37 110.752 107.9814 108.585 119.6041 106.0606 121.0657 116.0138 118.8589 105.2017 119.1542 120.8158 116.2694 119.562 118.3167 119.0526 118.807 118.6794 112.7941 116.7388 111.5136 106.8415 106.4493 107.9712 106.8895 107.2837 108.7474 106.1195 104.8647 117.8989 111.6287 111.5705 107.5853 106.5267 111.8862 107.6825 111.4909 105.8951 111.0755 111.0093 112.3828 110.2025 106.3546 123.3905 122.1139 114.4623 125.9037 109.9585 124.1318 102.1075 111.4035 111.2203 110.9476 112.4644 108.6338 105.6881 110.0595 112.2067 109.645 111.3282 107.9058 122.9033 116.0613 121.0352 111.0756 111.5048 110.9865 107.5002 108.0279 107.5735 112.7602 110.7267 110.921 106.7792 107.7806 107.6379 122.2756 120.9965 116.7277 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 14 14 14 11 11 36 36 36 38 38 38 9 9 14 14 9 9 14 14 7 7 7 8 8 8 14 14 14 7 7 8 8 9 9 11 11 13 13 6 6 6 8 8 8 13 13 13 6 6 8 8 11 11 6 6 6 12 12 12 23 23 23 6 6 6 10 10 10 23 23 23 2 2 2 9 9 9 17 17 17 2 2 9 9 16 16 9 9 9 25 25 25 26 26 26 7 7 20 20 7 7 17 17 12 12 12 18 18 18 19 19 19 12 12 12 16 16 16 19 19 19 12 12 12 16 16 16 18 18 18 1 1 1 1 1 2 2 2 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 11 11 11 14 14 10 10 10 11 11 11 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 8 8 8 8 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 15 15 15 15 15 15 15 15 15 17 17 17 17 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 3 7 24 4 6 9 16 17 1 7 24 11 13 11 13 21 22 21 22 10 12 23 10 12 23 10 12 23 1 4 1 4 1 4 21 22 21 22 1 3 24 1 3 24 1 3 24 17 20 17 20 17 20 2 16 17 2 16 17 2 16 17 15 25 26 15 25 26 15 25 26 15 27 28 15 27 28 15 27 28 13 29 13 29 13 29 16 18 19 16 18 19 16 18 19 10 29 10 29 5 37 5 37 10 27 28 10 27 28 10 27 28 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 128.0144 4.9363 -114.7279 179.8283 -1.0324 -63.8199 -176.7327 63.0515 -86.5069 34.0853 156.9362 -131.8617 5.6146 5.9753 143.4517 142.8316 -0.5615 -14.2398 -157.6329 -6.6731 -129.3162 114.222 64.325 -58.3181 -174.7799 -139.2382 98.1187 -18.3431 -3.2607 175.8971 -67.4459 111.7119 134.9515 -45.8907 17.0793 160.6679 -142.1553 1.4332 -6.6695 -129.5537 109.7853 57.5041 -65.3801 173.9588 -143.9346 93.1812 -27.4799 -1.8524 175.9317 -70.9214 106.8628 129.5694 -52.6465 123.8428 -120.6366 4.2553 -110.9243 4.5964 129.4883 3.5466 119.0673 -116.0408 147.708 -90.0121 28.104 19.3452 141.6251 -100.2588 -95.8594 26.4205 144.5366 87.6479 -154.0377 -33.866 -26.8524 91.462 -148.3662 -155.6096 -37.2953 82.8765 -120.8474 59.2945 -0.6522 179.4897 120.8271 -59.031 -35.3701 -153.8478 84.7969 -156.8117 84.7106 -36.6447 84.7621 -33.7157 -155.0709 -0.6384 179.2129 -178.5765 1.2747 1.9726 -178.2029 179.9401 -0.2354 38.5639 -80.0266 160.6437 157.3651 38.7746 -80.5552 -80.7298 160.6797 41.3499 -62.7773 57.105 177.02 -175.8114 -55.929 63.986 60.0728 179.9551 -60.1299 -51.3861 68.1835 -172.378 62.4441 -177.9862 -58.5478 -174.3467 -54.777 64.6614 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 228 228 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 38 38 38 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= 12246 NPrTT= 62602 LenC2= 11227 LenP2D= 37173. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 5.85D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Using GEDIIS/GDIIS optimizer. local minimum Step number 49 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00064 0.00274 0.00298 0.00335 0.00520 0.00727 0.00898 0.01204 0.01306 0.01368 0.01751 0.01873 0.01983 0.02515 0.02711 0.02763 0.02972 0.03113 0.03693 0.03817 0.04182 0.04246 0.04506 0.04569 0.05129 0.05221 0.05372 0.05410 0.05427 0.05487 0.05526 0.05592 0.05963 0.06187 0.06779 0.07088 0.07248 0.07279 0.07363 0.07890 0.08427 0.09227 0.09366 0.09881 0.10198 0.11030 0.12469 0.14116 0.15237 0.15825 0.15952 0.15978 0.16001 0.16005 0.16047 0.16086 0.16286 0.16482 0.16776 0.17009 0.17253 0.18158 0.19491 0.20451 0.20993 0.22924 0.23768 0.24121 0.24729 0.25479 0.26273 0.27875 0.28150 0.28588 0.28971 0.29253 0.29393 0.29748 0.30546 0.31714 0.31870 0.33325 0.33402 0.33732 0.33872 0.34085 0.34096 0.34112 0.34134 0.34152 0.34171 0.34179 0.34234 0.34504 0.34745 0.34990 0.35410 0.35569 0.35752 0.39086 0.44619 0.46237 0.47174 0.52651 0.54762 0.55128 0.90193 0.94680 RFO step: Lambda=-1.44898689D-07. 1 2 0.00139868 0.00000096 0.00000192 0.00000182 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 A77 A78 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 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 2.81398 2.69352 2.83558 1.87729 2.70519 1.89287 2.34160 2.39682 2.90227 2.92115 2.88072 2.85650 2.89533 2.91356 2.80729 2.06685 2.06728 2.99505 2.94185 2.09055 2.93224 2.86062 2.09763 2.94343 2.08596 2.09268 2.59541 2.78821 2.94875 2.92043 2.93259 2.09419 2.08601 2.07839 2.09023 2.09164 2.09060 2.08387 2.09025 2.09026 2.10789 1.93855 1.89653 1.83959 2.14145 1.84036 2.14943 1.95645 2.07856 1.87696 2.06111 1.98044 2.09113 2.12146 2.07274 2.04252 2.04388 2.04239 2.01835 2.00600 1.99701 1.86923 1.84160 1.85874 1.88381 1.93422 1.83952 1.82456 1.83953 2.04780 1.96922 1.86761 1.83378 1.85495 1.99670 1.94476 1.95448 1.85420 1.94618 1.91479 1.96698 1.90908 1.87261 2.11297 2.07712 2.09232 2.12847 1.91113 2.24328 1.77032 1.95119 1.94067 1.94640 1.94046 1.91185 1.86031 1.90893 1.91950 1.90779 1.98080 1.88581 2.19484 1.99788 2.08973 1.93311 1.94610 1.93992 1.88129 1.87611 1.88458 1.95052 1.92639 1.92896 1.89819 1.87448 1.88324 2.16059 2.09813 2.02442 2.33509 0.20598 -1.86831 2.91041 -0.20678 -1.10328 -3.08491 1.11866 -3.08034 -1.05698 1.18207 -2.44914 0.03376 0.01118 2.49408 2.48167 -0.07572 -0.19089 -2.74829 -0.02849 -2.16391 2.03238 1.23934 -0.89608 -2.98298 -2.40210 1.74566 -0.34123 0.11620 -2.99892 -0.98336 2.18469 2.60613 -0.50900 0.20166 2.71111 -2.50348 0.00596 -0.12633 -2.16920 1.87986 1.00486 -1.03801 3.01105 -2.58167 1.65865 -0.57548 0.01285 3.11178 -1.21395 1.88498 2.40002 -0.78424 2.07519 -2.22637 -0.01793 -1.99087 -0.00925 2.19919 0.00844 1.99006 -2.08469 2.63644 -1.49743 0.57465 0.41388 2.56319 -1.64791 -1.56803 0.58128 2.65337 1.64839 -2.57418 -0.50580 -0.39846 1.66215 -2.55265 -2.65418 -0.59356 1.47482 -2.08221 1.01807 0.06787 -3.11504 2.21126 -0.97164 -0.64710 -2.72305 1.41725 -2.78330 1.42395 -0.71895 1.41846 -0.65749 -2.80038 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0.00085 0.00070 -0.00024 0.00063 -0.00031 0.00005 -0.00089 0.00209 0.00188 0.00188 0.00193 0.00172 0.00172 0.00212 0.00190 0.00191 -0.00154 -0.00154 -0.00166 -0.00164 -0.00164 -0.00177 -0.00172 -0.00172 -0.00184 -0.00148 -0.00146 -0.00140 -0.00119 -0.00117 -0.00112 -0.00123 -0.00122 -0.00116 -0.00188 -0.00150 -0.00189 -0.00151 -0.00195 -0.00157 0.00091 0.00109 0.00095 0.00088 0.00107 0.00093 0.00093 0.00111 0.00097 0.00054 0.00014 0.00150 0.00110 0.00000 0.00005 -0.00093 -0.00088 0.00022 0.00029 0.00021 0.00024 0.00031 0.00023 0.00015 0.00022 0.00014 -0.00024 -0.00018 -0.00028 -0.00027 -0.00021 -0.00031 -0.00013 -0.00008 -0.00018 0.00026 0.00023 0.00032 0.00039 0.00036 0.00045 0.00013 0.00010 0.00019 2.81431 2.69349 2.83576 1.87732 2.70515 1.89281 2.34164 2.39683 2.90240 2.92104 2.88085 2.85641 2.89523 2.91352 2.80733 2.06686 2.06733 2.99514 2.94200 2.09053 2.93228 2.86060 2.09758 2.94341 2.08595 2.09266 2.59534 2.78836 2.94873 2.92054 2.93258 2.09419 2.08604 2.07840 2.09022 2.09169 2.09061 2.08388 2.09027 2.09027 2.10790 1.93850 1.89646 1.83945 2.14115 1.84056 2.14909 1.95683 2.07862 1.87678 2.06124 1.98080 2.09132 2.12110 2.07284 2.04235 2.04382 2.04240 2.01839 2.00615 1.99673 1.86916 1.84174 1.85870 1.88393 1.93404 1.83946 1.82479 1.83942 2.04789 1.96924 1.86744 1.83395 1.85483 1.99677 1.94466 1.95461 1.85441 1.94613 1.91468 1.96689 1.90913 1.87260 2.11308 2.07676 2.09252 2.12840 1.91119 2.24327 1.77044 1.95125 1.94068 1.94617 1.94044 1.91192 1.86028 1.90886 1.91955 1.90785 1.98074 1.88587 2.19472 1.99793 2.08982 1.93317 1.94601 1.93988 1.88135 1.87613 1.88457 1.95034 1.92639 1.92909 1.89826 1.87445 1.88323 2.16051 2.09818 2.02446 2.33436 0.20516 -1.86931 2.91052 -0.20580 -1.10461 -3.08600 1.11747 -3.07997 -1.05647 1.18273 -2.44897 0.03326 0.01136 2.49359 2.48201 -0.07533 -0.19080 -2.74815 -0.02929 -2.16478 2.03157 1.23817 -0.89732 -2.98416 -2.40293 1.74476 -0.34208 0.11553 -2.99865 -0.98409 2.18491 2.60529 -0.50889 0.20226 2.71170 -2.50324 0.00620 -0.12597 -2.16878 1.88025 1.00516 -1.03765 3.01138 -2.58085 1.65953 -0.57463 0.01355 3.11153 -1.21332 1.88467 2.40008 -0.78512 2.07729 -2.22449 -0.01605 -1.98894 -0.00753 2.20091 0.01056 1.99197 -2.08278 2.63490 -1.49898 0.57299 0.41224 2.56155 -1.64967 -1.56975 0.57956 2.65153 1.64691 -2.57564 -0.50720 -0.39966 1.66098 -2.55377 -2.65541 -0.59477 1.47366 -2.08409 1.01657 0.06598 -3.11655 2.20931 -0.97321 -0.64620 -2.72195 1.41819 -2.78241 1.42501 -0.71802 1.41938 -0.65637 -2.79941 -0.06507 3.11942 3.12052 0.02183 -0.01475 3.13638 3.08376 -0.04829 0.64369 -1.41761 2.75923 2.72308 0.66178 -1.44456 -1.42088 2.80101 0.69466 -1.11712 0.97793 3.08163 -3.08548 -0.99042 1.11327 1.04220 3.13726 -1.04223 -1.01250 1.10226 -3.09897 0.94629 3.06106 -1.14017 3.10517 -1.06326 1.01870 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000083 0.000015 0.006115 0.001399 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.173482e-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 1 2 2 3 3 4 5 6 6 6 6 7 7 7 8 8 9 9 9 10 10 11 12 12 12 13 13 15 15 15 16 16 17 18 18 18 19 19 19 20 11 14 10 36 11 38 14 20 7 8 9 14 8 11 13 21 22 10 12 23 16 17 24 15 25 26 17 20 16 18 19 27 28 29 30 31 32 33 34 35 37 1.4891 1.4253 1.5005 0.9934 1.4315 1.0017 1.2391 1.2683 1.5358 1.5458 1.5244 1.5116 1.5321 1.5418 1.4856 1.0937 1.094 1.5849 1.5568 1.1063 1.5517 1.5138 1.11 1.5576 1.1038 1.1074 1.3734 1.4755 1.5604 1.5454 1.5519 1.1082 1.1039 1.0998 1.1061 1.1068 1.1063 1.1027 1.1061 1.1061 1.1154 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 11 10 11 7 7 8 8 9 6 6 8 8 11 6 6 7 7 21 6 6 6 10 10 12 2 2 2 9 9 16 1 1 1 3 3 7 9 9 9 15 15 25 7 7 17 1 1 4 12 12 12 16 16 18 10 10 10 15 15 27 10 10 13 15 15 15 30 30 31 15 15 15 33 33 34 5 5 13 1 2 3 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 14 36 38 9 14 9 14 14 11 13 11 13 13 21 22 21 22 22 10 12 23 12 23 23 9 16 17 16 17 17 3 7 24 7 24 24 15 25 26 25 26 26 17 20 20 4 6 6 16 18 19 18 19 19 15 27 28 27 28 28 13 29 29 30 31 32 31 32 32 33 34 35 34 35 35 13 37 37 111.0706 108.6633 105.4007 122.6963 105.4449 123.1535 112.0966 119.0927 107.5418 118.0927 113.4706 119.8129 121.5506 118.7592 117.0275 117.1058 117.0203 115.6432 114.9354 114.4205 107.0991 105.5162 106.4981 107.9341 110.8228 105.3968 104.5398 105.3973 117.3304 112.828 107.006 105.0677 106.2806 114.4028 111.4264 111.9835 106.2377 111.508 109.7094 112.6995 109.382 107.2928 121.0641 119.01 119.8808 121.9523 109.4997 128.5306 101.432 111.7951 111.1924 111.5207 111.1802 109.5408 106.5881 109.3736 109.9795 109.3084 113.4915 108.0489 125.7553 114.4701 119.733 110.7592 111.503 111.1494 107.79 107.493 107.9783 111.7565 110.3739 110.521 108.7581 107.3996 107.9014 123.7929 120.2141 115.9907 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 14 14 14 11 11 36 36 36 38 38 38 9 9 14 14 9 9 14 14 7 7 7 8 8 8 14 14 14 7 7 8 8 9 9 11 11 13 13 6 6 6 8 8 8 13 13 13 6 6 8 8 11 11 6 6 6 12 12 12 23 23 23 6 6 6 10 10 10 23 23 23 2 2 2 9 9 9 17 17 17 2 2 9 9 16 16 9 9 9 25 25 25 26 26 26 7 7 20 20 7 7 17 17 12 12 12 18 18 18 19 19 19 12 12 12 16 16 16 19 19 19 12 12 12 16 16 16 18 18 1 1 1 1 1 2 2 2 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 11 11 11 14 14 10 10 10 11 11 11 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 8 8 8 8 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 15 15 15 15 15 15 15 15 15 17 17 17 17 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 3 7 24 4 6 9 16 17 1 7 24 11 13 11 13 21 22 21 22 10 12 23 10 12 23 10 12 23 1 4 1 4 1 4 21 22 21 22 1 3 24 1 3 24 1 3 24 17 20 17 20 17 20 2 16 17 2 16 17 2 16 17 15 25 26 15 25 26 15 25 26 15 27 28 15 27 28 15 27 28 13 29 13 29 13 29 16 18 19 16 18 19 16 18 19 10 29 10 29 5 37 5 37 10 27 28 10 27 28 10 27 28 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 133.791 11.8018 -107.0463 166.7543 -11.8477 -63.2134 -176.7524 64.0944 -176.4903 -60.5605 67.7277 -140.3251 1.934 0.6408 142.9 142.1891 -4.3387 -10.9375 -157.4653 -1.6321 -123.9828 116.4466 71.009 -51.3417 -170.9122 -137.63 100.0192 -19.5513 6.6579 -171.8257 -56.3426 125.1737 149.3202 -29.1634 11.5545 155.3351 -143.439 0.3416 -7.2382 -124.2862 107.708 57.5742 -59.4737 172.5204 -147.9187 95.0334 -32.9724 0.7363 178.2916 -69.5542 108.0012 137.5113 -44.9334 118.8998 -127.5614 -1.0274 -114.0687 -0.5299 126.0041 0.4833 114.0221 -119.4439 151.0567 -85.7966 32.9252 23.7133 146.86 -94.4182 -89.8417 33.305 152.0268 94.4458 -147.4896 -28.9802 -22.8303 95.2344 -146.2563 -152.0731 -34.0084 84.501 -119.302 58.331 3.8885 -178.4784 126.6958 -55.6711 -37.0762 -156.019 81.2022 -159.4711 81.5861 -41.1927 81.2717 -37.6711 -160.4499 -3.7591 178.7219 178.7066 1.1876 -0.8453 179.6983 176.7396 -2.7168 36.868 -81.2396 158.0804 156.007 37.8994 -82.7806 -81.4192 160.4732 39.7932 -63.9924 56.042 176.5805 -176.7692 -56.7348 63.8038 59.7216 179.756 -59.7054 -58.027 63.1415 -177.5758 54.1962 175.3647 -65.3526 177.9057 -60.9258 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 260.15749999999986 AuxInfo=1/0/N:18,19,17,12,20,16,8,13,9,11,14,15,10,7,6,5,3,4,2,1/E:(1,2)/CRV:3.3,5.3,8.3,11.3,16.1,18.1/rA:38OOOO1O1CCCCCCCC3C3CCC3CCC3HHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6s7;s6;s2s9;s1s3s7;s9;s7;s1s4s6;s12;s10s15;s10s13;s15;s15;s5s13;s8;s8;s9;s11;s12;s12;s16;s16;s17;s18;s18;s18;s19;s19;s19;s2;s20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.171765 0.000000 2.371846 6.180452 0.000000 2.306106 5.045654 4.483366 0.000000 4.524516 5.641617 2.853760 6.350094 0.000000 2.341417 3.592055 3.490603 2.398501 4.407446 0.000000 2.379680 3.963299 2.424814 3.568775 2.912578 1.503632 0.000000 3.006323 4.593213 3.145572 3.458303 3.876067 1.515566 1.513540 0.000000 3.616712 2.410287 4.883357 3.062924 5.235123 1.519788 2.613132 2.642694 0.000000 4.593501 1.435685 5.356057 4.536421 4.847840 2.618883 2.967929 3.326326 1.555935 0.000000 1.445400 4.888961 1.422793 3.494889 3.082425 2.388949 1.503515 2.623524 3.664078 4.192854 0.000000 4.717256 3.372134 5.965029 3.580641 6.364475 2.531837 3.761317 3.164159 1.542915 2.482156 4.906228 0.000000 3.670570 3.420122 3.341893 4.809387 2.361710 2.562583 1.468056 2.532358 2.972589 2.502224 2.567820 4.159173 0.000000 1.367477 4.522732 3.389288 1.220752 5.130922 1.490295 2.392023 2.549341 2.591736 3.875620 2.315135 3.487220 3.683407 0.000000 6.009821 3.118990 7.062555 5.032521 6.907000 3.749184 4.694863 4.250079 2.455831 2.454927 5.986283 1.534236 4.632491 4.869359 0.000000 5.846839 2.419691 6.492066 5.469892 5.793778 3.613880 4.079211 3.948854 2.454146 1.540232 5.468058 2.390946 3.581021 4.965723 1.539999 0.000000 4.529013 2.350784 4.633186 5.176220 3.501735 2.945768 2.474930 3.221530 2.622510 1.505043 3.677870 3.706265 1.342148 4.224498 3.773735 2.519193 0.000000 7.145054 4.574828 8.017969 6.070903 7.799464 4.841322 5.735664 4.973824 3.791027 3.799895 7.101455 2.533769 5.688524 5.976383 1.532852 2.531625 4.901714 0.000000 6.701555 3.126507 8.059222 5.495461 7.965946 4.664900 5.708886 5.493127 3.191479 3.163698 6.836446 2.534514 5.615411 5.532415 1.537106 2.557989 4.623182 2.493592 0.000000 4.565060 4.562735 3.474010 6.085381 1.220793 3.930160 2.573131 3.592940 4.442773 3.801079 3.200263 5.578881 1.472325 4.897587 5.936396 4.718614 2.367629 6.876493 6.939222 0.000000 3.017092 5.621300 2.982058 3.502412 4.299560 2.243266 2.246931 1.084463 3.536484 4.388414 2.846039 3.884719 3.438823 2.725475 5.102472 4.961481 4.273353 5.680920 6.345190 4.294702 0.000000 4.070308 4.611009 4.015644 4.307430 4.123737 2.251534 2.245532 1.084497 2.848528 3.206683 3.571385 3.022537 2.708600 3.508340 3.816017 3.423063 3.111514 4.305179 5.223152 3.682032 1.806511 0.000000 3.635311 2.345567 5.302669 2.798488 5.876882 2.118399 3.257112 3.518746 1.099725 2.164765 3.959145 2.139136 3.668385 2.597171 2.968493 3.173233 3.292782 4.403979 3.181038 5.108615 4.298739 3.891089 0.000000 2.047050 4.749259 2.042446 4.092717 3.050284 3.071192 2.160508 3.542315 4.055141 4.335396 1.095585 5.467776 2.696778 2.981068 6.402516 5.752050 3.695786 7.641421 7.094534 3.119011 3.907298 4.392519 4.176298 0.000000 4.907766 3.975345 6.481352 3.279473 7.224596 3.044432 4.460686 3.854462 2.190644 3.364559 5.390388 1.096283 5.048284 3.566362 2.199243 3.357856 4.657822 3.017133 2.653344 6.500363 4.391696 3.887797 2.306106 5.957275 0.000000 4.767735 4.221127 5.731785 3.768215 6.202925 2.590412 3.686865 2.684863 2.189818 3.076707 4.886785 1.096292 4.213759 3.600364 2.171966 2.835826 3.990894 2.600852 3.447074 5.538309 3.247320 2.372911 2.999343 5.618825 1.755143 0.000000 6.003136 3.330549 6.300304 5.813819 5.433540 3.749616 3.991353 3.641990 2.961454 2.177088 5.475629 2.785846 3.456292 5.205178 2.171589 1.098510 2.614351 2.617027 3.477780 4.427027 4.600997 2.872157 3.892203 5.876336 3.846335 2.801683 0.000000 6.755608 2.534575 7.352348 6.423915 6.353482 4.609471 4.960564 4.981681 3.381042 2.202447 6.310515 3.360699 4.231958 5.927432 2.191296 1.096362 2.988698 2.965895 2.695158 5.195750 6.014830 4.433699 3.914743 6.460212 4.217704 3.880026 1.774629 0.000000 5.532531 2.674619 5.430689 6.243308 3.766369 4.033448 3.465185 4.209969 3.589594 2.210960 4.579658 4.544075 2.119310 5.297694 4.295492 2.841111 1.088184 5.317630 5.036133 2.545847 5.245925 3.959803 4.188042 4.453758 5.520639 4.849441 2.890492 2.927352 0.000000 7.475695 5.278384 8.547821 6.097471 8.623949 5.273557 6.350400 5.478679 4.273160 4.587901 7.623884 2.816627 6.498008 6.213990 2.181267 3.490576 5.792702 1.095641 2.743627 7.756905 6.053936 4.912657 4.738148 8.219650 2.904700 2.859266 3.650880 3.948746 6.298184 0.000000 7.032401 5.031726 7.634011 6.153979 7.369073 4.732313 5.469935 4.528715 3.971777 3.995997 6.880913 2.778504 5.451544 5.944431 2.186708 2.764180 4.837727 1.095738 3.466174 6.534810 5.152184 3.711895 4.782806 7.517126 3.422805 2.412795 2.400776 3.350307 5.273725 1.767228 0.000000 8.050672 4.869399 8.838043 7.062393 8.331529 5.727572 6.502542 5.855694 4.579124 4.271222 7.909300 3.490145 6.245368 6.923241 2.180126 2.820285 5.303592 1.095610 2.742749 7.330980 6.624336 5.117957 5.146401 8.367362 3.985800 3.647764 2.920480 2.844345 5.512679 1.773073 1.768031 0.000000 6.210219 2.502158 7.715790 5.077480 7.715105 4.406029 5.436150 5.475302 2.913624 2.926173 6.402723 2.754937 5.359753 5.114650 2.204232 2.865220 4.393065 3.470309 1.093399 6.700089 6.349751 5.395440 2.577298 6.532859 2.790277 3.816295 3.909652 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13237 0.85922 0.95628 0.86771 1.10337 1.09617 1.24435 0.22131 0.23212 0.43082 1.13230 0.85942 0.94381 0.91874 1.15617 1.32861 0.97691 0.37054 0.50679 0.22676 1.13232 0.85942 0.95232 0.88339 1.12274 1.34167 0.99467 0.36847 0.50236 0.18702 1.13250 0.85915 0.97753 0.84433 1.22726 1.11758 1.04601 0.38572 0.23342 0.35884 1.13250 0.85914 0.97872 0.84928 1.09167 1.34749 0.94498 0.20095 0.42242 0.32250 1.17414 0.81387 0.73006 0.51441 0.90857 0.87147 0.88881 -0.03959 -0.02365 0.04621 1.17405 0.81377 0.72173 0.53491 0.89523 0.89693 0.90373 -0.03850 0.00966 0.04695 1.17419 0.81415 0.73459 0.62382 0.92008 0.92970 0.84937 0.26727 0.25853 0.08989 1.17427 0.81387 0.71921 0.65269 0.85958 0.86727 0.91971 0.04484 0.07443 0.23856 1.17439 0.81377 0.74283 0.51883 0.90197 0.89872 0.74304 0.08170 -0.09505 -0.05060 1.17446 0.81394 0.75950 0.55386 0.83321 0.74972 0.93742 0.06565 0.11521 0.15209 1.17426 0.81405 0.72321 0.65757 0.86549 0.91779 0.89779 0.09923 0.21893 0.20027 1.17433 0.81380 0.75671 0.40347 0.93635 0.89823 0.79526 -0.09456 -0.26435 0.17021 1.17450 0.81385 0.80478 0.18738 0.81539 0.91696 0.76611 0.13292 0.10100 0.16145 1.17434 0.81397 0.72785 0.45736 0.87059 0.84424 0.87062 -0.05061 -0.01454 -0.08355 1.17427 0.81402 0.72574 0.65857 0.86728 0.90610 0.90676 0.13377 0.16117 0.22106 1.17442 0.81374 0.75083 0.62591 0.92971 0.93759 0.73025 0.14318 0.22526 0.24786 1.17423 0.81422 0.72620 0.70658 0.91194 0.92640 0.88422 0.21382 0.24593 0.16989 1.17422 0.81424 0.72597 0.69527 0.90485 0.91943 0.90141 0.20839 0.22478 0.18222 1.17455 0.81380 0.79478 0.50187 0.86325 0.96216 0.70165 0.11477 0.16178 0.17117 0.51663 0.21592 0.51404 0.19411 0.51536 0.18499 0.51853 0.22748 0.51730 0.22424 0.52096 0.24159 0.51571 0.26431 0.51394 0.23359 0.51471 0.20694 0.51470 0.26145 0.51658 0.27648 0.51509 0.26638 0.51497 0.22474 0.51512 0.27561 0.51523 0.27336 0.49682 0.16370 0.51919 0.29734 0.49562 0.14964 -4.2349 -3.4144 -1.4162 5.6212 -139.9301 -132.2291 -109.7882 0.7041 2.5539 -4.3077 -12.6143 -4.9133 17.5276 0.7041 2.5539 -4.3077 -69.1693 -70.1763 8.0750 -16.8564 24.2894 -7.3663 40.7756 9.5821 -4.4683 -20.6508 -4662.4696 -1847.4477 -638.2881 86.2960 3.8549 -22.7108 -45.5902 -28.0534 11.6384 -1077.6921 -804.4705 -409.6803 -35.0573 1.4975 -4.1411 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 260.15749999999986 AuxInfo=1/0/N:18,19,17,12,20,16,8,13,9,11,14,15,10,7,6,5,3,4,2,1/E:(1,2)/CRV:3.3,5.3,8.3,11.3,16.1,18.1/rA:38OOOO1O1CCCCCCCC3C3CCC3CCC3HHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6s7;s6;s2s9;s1s3s7;s9;s7;s1s4s6;s12;s10s15;s10s13;s15;s15;s5s13;s8;s8;s9;s11;s12;s12;s16;s16;s17;s18;s18;s18;s19;s19;s19;s2;s20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.408558 0.000000 2.348101 6.407962 0.000000 2.331610 5.050367 4.572410 0.000000 4.484269 5.779608 2.866750 6.368315 0.000000 2.398941 3.657164 3.568553 2.480703 4.441995 0.000000 2.405863 4.055778 2.500021 3.636106 2.911725 1.535813 0.000000 2.884893 4.745399 3.056118 3.577508 3.904312 1.545808 1.532143 0.000000 3.755448 2.540535 5.014369 3.099626 5.348963 1.524411 2.685503 2.700140 0.000000 4.739210 1.500525 5.514726 4.547360 4.986229 2.621636 3.025939 3.429159 1.584911 0.000000 1.489093 5.105789 1.431526 3.567378 3.000252 2.482581 1.541788 2.570259 3.832082 4.352769 0.000000 4.850371 3.515418 6.051090 3.786684 6.457022 2.590287 3.835832 3.236173 1.556760 2.501103 5.058935 0.000000 3.752126 3.491253 3.473175 4.854977 2.422267 2.591202 1.485553 2.611038 3.059261 2.570509 2.642138 4.228282 0.000000 1.425349 4.595881 3.467053 1.239120 5.139808 1.511593 2.424898 2.536212 2.617163 3.896910 2.403156 3.582299 3.720867 0.000000 6.177291 3.225422 7.216270 5.184879 7.085903 3.830627 4.815982 4.418924 2.491117 2.495008 6.181262 1.557594 4.751946 4.962821 0.000000 6.020744 2.428091 6.685121 5.581969 6.003891 3.692885 4.206725 4.162000 2.495108 1.551676 5.665658 2.413391 3.702574 5.050860 1.560411 0.000000 4.637314 2.384029 4.784272 5.171422 3.639314 2.922946 2.489731 3.285792 2.646980 1.513774 3.794197 3.701428 1.373431 4.227812 3.814369 2.553778 0.000000 7.327725 4.671807 8.178212 6.332473 7.999514 4.972069 5.889526 5.195998 3.847118 3.845963 7.311268 2.569422 5.823349 6.128182 1.545426 2.567583 4.943228 0.000000 6.839127 3.222676 8.195056 5.506316 8.133253 4.686808 5.791903 5.611793 3.191930 3.199652 7.006299 2.565537 5.719381 5.546529 1.551859 2.567678 4.674806 2.530011 0.000000 4.567839 4.652500 3.538919 6.090489 1.268343 3.942991 2.551430 3.642906 4.534626 3.904664 3.168275 5.654802 1.475459 4.897774 6.089644 4.891132 2.466258 7.048132 7.085287 0.000000 2.760235 5.766578 2.762348 3.632337 4.285017 2.283124 2.251838 1.093731 3.595111 4.494254 2.691390 3.993221 3.506125 2.686438 5.307382 5.204038 4.339067 5.971431 6.480437 4.322394 0.000000 3.970888 4.782556 3.914068 4.442900 4.170248 2.263437 2.251028 1.093957 2.893614 3.321267 3.527214 3.056620 2.785512 3.500368 3.990964 3.667421 3.181864 4.528347 5.368370 3.755055 1.851645 0.000000 3.844235 2.456395 5.487452 2.757175 6.005825 2.130577 3.344314 3.571934 1.106271 2.175228 4.178000 2.169781 3.763633 2.628867 2.962793 3.161654 3.326451 4.423384 3.116018 5.208577 4.341789 3.935984 0.000000 2.091960 5.012496 2.107689 4.054327 3.002951 3.158840 2.211457 3.534870 4.264707 4.555717 1.110015 5.665077 2.820276 3.013943 6.647680 5.999922 3.891302 7.897646 7.315474 3.133326 3.785653 4.414683 4.431057 0.000000 5.027285 4.189364 6.532571 3.482982 7.299333 3.080462 4.519941 3.852725 2.214049 3.421063 5.533704 1.103841 5.123831 3.643751 2.229696 3.398614 4.682453 3.034564 2.718056 6.573680 4.405512 3.845725 2.378112 6.153562 0.000000 4.881434 4.306698 5.760637 4.124037 6.211512 2.672118 3.725294 2.745403 2.193774 3.034245 4.993222 1.107400 4.206255 3.757119 2.190271 2.817456 3.895064 2.649875 3.494886 5.525113 3.398709 2.337169 3.047898 5.760088 1.780878 0.000000 6.204172 3.332913 6.518556 6.032377 5.664037 3.888955 4.161396 3.927835 3.032390 2.185554 5.695046 2.817090 3.590613 5.359706 2.192382 1.108197 2.627599 2.647002 3.496890 4.610006 4.937591 3.192442 3.922566 6.138886 3.882589 2.780243 0.000000 6.901440 2.441185 7.535467 6.466049 6.561954 4.654858 5.057187 5.188568 3.401230 2.190144 6.476773 3.399354 4.325699 5.967204 2.242014 1.103870 3.012711 3.052427 2.725240 5.361829 6.252068 4.696119 3.863152 6.672814 4.282280 3.887502 1.790157 0.000000 5.658816 2.662523 5.606357 6.237068 3.940280 4.022138 3.488982 4.291388 3.616126 2.209168 4.704515 4.530350 2.143431 5.310949 4.314211 2.836279 1.099838 5.324179 5.084803 2.673811 5.333521 4.050690 4.221040 4.665691 5.545913 4.733670 2.834387 2.916430 0.000000 7.653145 5.401644 8.689917 6.382896 8.810368 5.404749 6.501570 5.676183 4.326757 4.641473 7.831366 2.859858 6.633413 6.370380 2.196263 3.531938 5.838655 1.106103 2.778100 7.921108 6.321683 5.097765 4.761332 8.470901 2.918765 2.950012 3.694119 4.036344 6.315399 0.000000 7.219666 5.124459 7.793913 6.488961 7.566376 4.893691 5.639447 4.782033 4.040476 4.038394 7.091627 2.808281 5.585107 6.136877 2.206233 2.810005 4.865725 1.106849 3.509043 6.700349 5.496243 3.956362 4.826431 7.770838 3.422196 2.440835 2.441896 3.445339 5.256968 1.787929 0.000000 8.246266 4.942818 9.027680 7.294090 8.570926 5.861052 6.670269 6.106712 4.642562 4.326731 8.133980 3.535581 6.398209 7.069566 2.201353 2.860891 5.366752 1.106296 2.783986 7.536907 6.942837 5.387738 5.158339 8.641226 4.021874 3.697701 2.948982 2.944288 5.538745 1.784098 1.790225 0.000000 6.355820 2.519828 7.836506 5.048193 7.806107 4.395227 5.469079 5.548908 2.901052 2.892676 6.548646 2.819882 5.391913 5.113600 2.211994 2.791943 4.370452 3.505633 1.102736 6.760400 6.434476 5.489596 2.515804 6.720443 2.955253 3.881323 3.858483 2.900672 4.808826 3.806836 4.379965 3.795645 0.000000 7.158541 4.182286 8.687670 5.528373 8.920399 5.121037 6.395432 6.048542 3.729905 4.103076 7.524417 2.841419 6.528034 5.782918 2.197032 3.528940 5.599822 2.783889 1.106110 7.942853 6.794316 5.854335 3.539457 7.904137 2.564247 3.725691 4.350543 3.793259 6.105311 2.573395 3.803720 3.144030 1.795546 0.000000 7.813679 3.591443 9.049212 6.580162 8.706502 5.620856 6.588883 6.471536 4.110563 3.761819 7.863562 3.528707 6.310430 6.567317 2.198916 2.863561 5.125533 2.765093 1.106117 7.581410 7.392842 6.121825 4.078663 8.113086 3.778531 4.347658 3.742314 2.603319 5.315642 3.109254 3.792434 2.559110 1.780174 1.788610 0.000000 4.905059 0.993417 5.992982 4.703118 5.512189 3.552165 3.840960 4.769655 2.738018 2.047556 4.630976 4.001746 3.384997 4.242882 4.019233 3.303018 2.580912 5.517736 3.976290 4.483146 5.718321 5.016367 2.435769 4.373395 4.572176 4.783681 4.124462 3.416267 2.964327 6.184988 5.931375 5.875053 3.125716 4.825467 4.445737 0.000000 5.606232 4.733228 4.634057 6.995825 2.068050 4.795393 3.536375 4.574819 5.118507 4.168371 4.234482 6.187025 2.205371 5.844066 6.360453 4.988244 2.655702 7.271886 7.297609 1.115446 5.335765 4.516711 5.772235 4.070131 7.171848 6.115393 4.687004 5.243520 2.381978 8.231001 6.951831 7.606626 6.984434 8.244714 7.641860 4.650843 0.000000 3.202391 6.459076 1.001662 5.373012 1.997492 3.995676 2.649730 3.335839 5.323852 5.551658 1.952995 6.374557 3.210769 4.197903 7.388825 6.668848 4.581610 8.308679 8.436293 2.891588 3.221921 3.988172 5.895717 2.380466 6.991997 6.045220 6.400793 7.448711 5.256410 8.923435 7.864074 9.081719 8.103110 9.027344 9.207207 6.089427 3.933913 0.000000 0.5732357 0.2637389 0.2153926 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= 230 230 231 231 231 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 12246 NPrTT= 62602 LenC2= 11168 LenP2D= 36816. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 6.56D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 231 232 232 232 232 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -956.769947154072 -956.911157562176 -0.141210408105 -957.042961638006 -0.131804075829 -956.132531176908 0.910430461098 -957.147285467490 -1.014754290582 -957.218398310922 -0.071112843431 -957.230406192788 -0.012007881866 -957.231094704340 -0.000688511552 -957.231130260002 -0.000035555662 -957.231169652221 -0.000039392220 -957.231268388819 -0.000098736597 -957.231268497643 -0.000000108825 -957.231268915178 -0.000000417534 -957.231269096659 -0.000000181481 -957.231269130473 -0.000000033814 -957.231269133395 -0.000000002921 -957.231269133496 -0.000000000101 -957.231269133524 -0.000000000028 -957.231269134 18 9.542586363488e+02 -5.649615700267e+03 2.031383579879e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907487. IVT= 189018 IEndB= 189018 NGot= 2818572288 MDV= 2427320710 LenX= 2427320710 LenY= 2427264573 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.66613722e+00 -1.34333014e+00 -5.57169269e-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 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.018752927 0.025889163 0.008296452 -0.025056667 -0.013523645 0.022131345 0.014252668 0.010671191 0.020575833 -0.008274531 0.034040859 0.010809588 0.055954993 -0.000239529 -0.020091430 -0.021078322 -0.019538705 0.008966946 -0.005271101 -0.014667979 0.009593201 0.011582874 0.015012386 -0.014552937 0.004266175 0.019407779 -0.013116204 0.005409456 -0.005348198 -0.016166419 0.028701251 -0.031431988 -0.012593907 -0.002984867 0.005934931 0.002649818 0.008980549 -0.018579287 0.004713897 -0.022047567 -0.007611891 -0.015734845 -0.008369393 0.002584687 -0.006816736 -0.005406450 -0.000594533 0.006040753 -0.023552548 0.012385494 0.000361377 -0.000549110 -0.000999315 -0.001041903 -0.000578703 0.001652782 0.003694601 -0.025632124 0.005012405 0.009951338 0.003419939 0.006868098 -0.005714983 -0.003364473 -0.005896831 -0.000071631 -0.000038160 -0.000573629 0.004712913 0.005464707 -0.001895192 0.002144356 -0.001710803 0.004828015 0.000646097 0.003320492 -0.001649453 -0.005871535 0.003176149 -0.001598509 -0.004382422 0.000371372 -0.005426472 0.003754858 -0.001970744 -0.005852130 0.001512610 -0.003674779 0.005357452 -0.000775889 0.004315758 -0.001600093 -0.005968328 -0.005712478 -0.004320500 0.000369022 0.004374778 -0.001901007 0.004952686 -0.003738564 0.005157886 -0.003479318 -0.004108344 -0.005010647 0.001726854 0.011103020 0.003816225 0.012480832 -0.007953075 -0.008609439 0.004014019 -0.002374306 -0.001750381 -0.017720907 0.055954993 0.012255725 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -957.266220707275 -957.266311415785 -0.000090708510 -957.266305143738 0.000006272047 -957.266313208549 -0.000008064811 -957.266319293244 -0.000006084696 -957.266318306991 0.000000986253 -957.266319808550 -0.000001501559 -957.266319970564 -0.000000162014 -957.266319989247 -0.000000018683 -957.266319989562 -0.000000000315 -957.266319989652 -0.000000000090 -957.266319989653 -0.000000000002 -957.266319989647 0.000000000006 -957.266319990 13 9.528138317640e+02 -5.590046540602e+03 2.002571418974e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907487. IVT= 189018 IEndB= 189018 NGot= 2818572288 MDV= 2427320710 LenX= 2427320710 LenY= 2427264573 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.811114 -18.800383 -18.791757 -18.773275 -18.766376 -10.040481 -10.026988 -10.020422 -9.996473 -9.964430 -9.962264 -9.960365 -9.959853 -9.940075 -9.937627 -9.927127 -9.914531 -9.905871 -9.893875 -9.885114 -1.020614 -0.987995 -0.966448 -0.957346 -0.929187 -0.853205 -0.787742 -0.768853 -0.713636 -0.680432 -0.661635 -0.628327 -0.623130 -0.618485 -0.592382 -0.586406 -0.554491 -0.517861 -0.504272 -0.496945 -0.484277 -0.479641 -0.465249 -0.460979 -0.453960 -0.426318 -0.419904 -0.409477 -0.407128 -0.398565 -0.394076 -0.387938 -0.383474 -0.376190 -0.372767 -0.365115 -0.351905 -0.344571 -0.340068 -0.332406 -0.326609 -0.315293 -0.310147 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-0.00197 -0.00156 0.00744 0.00440 -0.05035 0.00077 0.00443 -0.03702 -0.01351 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13248 0.85916 0.96036 0.89473 1.06542 1.06395 1.26433 0.23198 0.25786 0.45914 1.13242 0.85933 0.95072 0.93104 1.14363 1.31506 0.95712 0.38599 0.51466 0.24600 1.13233 0.85945 0.94726 0.90260 1.14826 1.10766 1.19357 0.37360 0.33067 0.40489 1.13255 0.85912 0.98089 0.84842 1.24689 1.09287 1.03279 0.40232 0.24312 0.34890 1.13253 0.85918 0.97351 0.87515 1.07393 1.32067 0.97019 0.22911 0.45089 0.34876 1.17421 0.81391 0.72712 0.54785 0.89074 0.85962 0.88535 -0.01077 -0.00474 0.06345 1.17416 0.81382 0.72124 0.56782 0.87112 0.87679 0.90525 -0.02712 -0.03266 0.02548 1.17425 0.81416 0.73617 0.63787 0.91649 0.91978 0.83242 0.23054 0.25973 0.08573 1.17430 0.81391 0.71637 0.67655 0.85531 0.85594 0.91765 0.04439 0.06777 0.21038 1.17452 0.81375 0.74206 0.56136 0.89305 0.88967 0.71234 0.06557 -0.06749 -0.02062 1.17455 0.81400 0.75510 0.58841 0.83800 0.72960 0.90875 0.06113 0.12177 0.15686 1.17431 0.81409 0.72278 0.66908 0.85562 0.91415 0.88798 0.10824 0.23902 0.16302 1.17437 0.81384 0.75391 0.44012 0.91941 0.89154 0.79312 -0.11298 -0.23805 0.18656 1.17464 0.81384 0.80389 0.23189 0.79628 0.89259 0.75158 0.13306 0.10272 0.15998 1.17440 0.81400 0.72657 0.48102 0.86095 0.83343 0.86419 -0.04394 -0.00815 -0.07319 1.17431 0.81405 0.72509 0.67409 0.85332 0.89929 0.90816 0.12048 0.15687 0.21780 1.17449 0.81377 0.75475 0.63175 0.92214 0.93411 0.70699 0.11122 0.20319 0.24567 1.17426 0.81425 0.72437 0.71820 0.90481 0.92047 0.87933 0.21288 0.24214 0.17160 1.17425 0.81427 0.72441 0.70656 0.90172 0.91254 0.89371 0.20847 0.21811 0.18187 1.17463 0.81384 0.79299 0.52222 0.84701 0.95877 0.67902 0.10442 0.15135 0.16857 0.50701 0.18992 0.51188 0.21632 0.51082 0.18869 0.51450 0.25312 0.51365 0.23107 0.51553 0.26304 0.51169 0.27200 0.51007 0.24020 0.50966 0.22352 0.51016 0.26884 0.51164 0.28169 0.51053 0.27255 0.51110 0.23274 0.51095 0.28160 0.51093 0.28036 0.48692 0.17292 0.51091 0.29125 0.46354 0.15407 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 O O O O O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.189395 -0.435974 -0.400295 -0.187858 -0.233908 0.053250 0.104113 -0.607154 -0.332552 0.235795 -0.148173 -0.548283 0.378163 0.139523 0.370728 -0.543460 -0.498075 -0.762315 -0.735905 -0.212824 0.303070 0.271806 0.300482 0.232376 0.255278 0.221437 0.216301 0.249733 0.266827 0.220993 0.206669 0.216917 0.256161 0.207445 0.208711 0.340163 0.197842 0.382388 0.00000 -1.71589994e+00 -2.18932704e+00 -1.47544631e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.3614 -5.5647 -0.3750 7.0801 -135.4668 -131.7645 -114.0428 -7.7702 7.4435 -3.5692 -8.3754 -4.6731 13.0485 -7.7702 7.4435 -3.5692 -46.9714 -83.7936 17.8180 -17.6142 -9.8698 8.3865 26.9602 1.3525 -8.0206 -10.3507 -4744.3411 -1841.4536 -664.7579 -50.9732 62.7686 -64.4054 -69.7107 -3.9726 8.8968 -1131.2451 -893.1753 -423.0999 1.1483 7.3610 -22.5092 0 -957.26632 3.436E-9 3.231E-5 -6.2269094,-3.4743494,9.7012588,-5.7769648,5.5340456,-2.6536038 C01 [X(C15H18O5)] -1.7158999 -2.189327 -0.1475446 @ -0.000003825 0.000083937 0.000051051 -0.000041287 0.000025311 0.000017986 -0.000015285 0.000068554 0.000009727 -0.000004003 0.000016961 0.000022207 0.000050134 0.000014881 -0.000013828 0.000102960 0.000113397 0.000005191 -0.000041184 -0.000012072 -0.000105423 -0.000001590 -0.000023019 0.000054184 -0.000021721 -0.000047957 -0.000002078 0.000040301 -0.000009253 0.000009278 0.000002295 -0.000126110 0.000024772 -0.000011785 -0.000005996 -0.000017199 -0.000046973 -0.000026307 0.000089933 -0.000010141 -0.000020373 -0.000083026 0.000031292 0.000034045 0.000021430 -0.000029431 -0.000011226 -0.000049093 0.000020533 -0.000003684 -0.000019163 -0.000018827 0.000001237 -0.000015279 -0.000008939 0.000000876 -0.000004684 -0.000045628 -0.000022070 -0.000031132 0.000005693 -0.000010364 -0.000008099 -0.000017987 -0.000005179 -0.000006208 0.000011338 0.000001149 -0.000007019 0.000011331 0.000017454 -0.000003301 0.000000405 0.000001157 -0.000001906 0.000005428 0.000006672 0.000002372 0.000003590 0.000003717 0.000007777 -0.000007571 -0.000000105 0.000008869 -0.000000068 0.000002484 0.000029112 -0.000000614 -0.000003992 -0.000004057 0.000014610 -0.000010615 -0.000007999 0.000000437 -0.000004202 0.000000378 0.000009178 -0.000003463 -0.000002345 -0.000002765 0.000008114 -0.000008029 -0.000001154 0.000006294 0.000004691 0.000010839 -0.000001853 0.000010210 0.000013205 -0.000001482 0.000008726 -0.000002789 -0.000056920 0.000011971 260.15749999999986 AuxInfo=1/0/N:18,19,17,12,20,16,8,13,9,11,14,15,10,7,6,5,3,4,2,1/E:(1,2)/CRV:3.3,5.3,8.3,11.3,16.1,18.1/rA:38OOOO1O1CCCCCCCC3C3CCC3CCC3HHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6s7;s6;s2s9;s1s3s7;s9;s7;s1s4s6;s12;s10s15;s10s13;s15;s15;s5s13;s8;s8;s9;s11;s12;s12;s16;s16;s17;s18;s18;s18;s19;s19;s19;s2;s20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000123012 EM64L-G09RevD.01 27-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C15H18O5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 260.15749999999986 0 1 AuxInfo=1/0/N:18,19,17,12,20,16,8,13,9,11,14,15,10,7,6,5,3,4,2,1/E:(1,2)/CRV:3.3,5.3,8.3,11.3,16.1,18.1/rA:38OOOO1O1CCCCCCCC3C3CCC3CCC3HHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6s7;s6;s2s9;s1s3s7;s9;s7;s1s4s6;s12;s10s15;s10s13;s15;s15;s5s13;s8;s8;s9;s11;s12;s12;s16;s16;s17;s18;s18;s18;s19;s19;s19;s2;s20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11507.inp" -scrdir="/scratch/" chk=000123012-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 000123012 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 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 (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| 0.000119 0.000037 0.012273 0.003137 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.883264e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1677.3949601669 236 552 236 74 74 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 38 38 38 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 0 260.15749999999986 AuxInfo=1/0/N:18,19,17,12,20,16,8,13,9,11,14,15,10,7,6,5,3,4,2,1/E:(1,2)/CRV:3.3,5.3,8.3,11.3,16.1,18.1/rA:38OOOO1O1CCCCCCCC3C3CCC3CCC3HHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6s7;s6;s2s9;s1s3s7;s9;s7;s1s4s6;s12;s10s15;s10s13;s15;s15;s5s13;s8;s8;s9;s11;s12;s12;s16;s16;s17;s18;s18;s18;s19;s19;s19;s2;s20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.408558 0.000000 2.348101 6.407963 0.000000 2.331609 5.050366 4.572410 0.000000 4.484270 5.779609 2.866751 6.368315 0.000000 2.398941 3.657164 3.568554 2.480703 4.441995 0.000000 2.405863 4.055778 2.500021 3.636105 2.911725 1.535813 0.000000 2.884893 4.745399 3.056118 3.577508 3.904313 1.545808 1.532144 0.000000 3.755448 2.540535 5.014369 3.099626 5.348963 1.524410 2.685503 2.700139 0.000000 4.739210 1.500524 5.514726 4.547360 4.986230 2.621635 3.025939 3.429159 1.584911 0.000000 1.489094 5.105789 1.431526 3.567378 3.000252 2.482581 1.541788 2.570260 3.832082 4.352769 0.000000 4.850371 3.515417 6.051091 3.786685 6.457023 2.590287 3.835832 3.236173 1.556760 2.501103 5.058935 0.000000 3.752127 3.491253 3.473175 4.854977 2.422267 2.591202 1.485553 2.611039 3.059262 2.570510 2.642138 4.228283 0.000000 1.425348 4.595882 3.467053 1.239119 5.139808 1.511593 2.424898 2.536212 2.617164 3.896910 2.403156 3.582300 3.720867 0.000000 6.177291 3.225422 7.216270 5.184879 7.085903 3.830627 4.815982 4.418924 2.491117 2.495008 6.181262 1.557594 4.751946 4.962821 0.000000 6.020744 2.428091 6.685120 5.581968 6.003891 3.692884 4.206724 4.162000 2.495108 1.551676 5.665658 2.413390 3.702574 5.050860 1.560411 0.000000 4.637314 2.384030 4.784273 5.171422 3.639314 2.922946 2.489731 3.285792 2.646980 1.513774 3.794197 3.701428 1.373431 4.227813 3.814369 2.553777 0.000000 7.327725 4.671807 8.178212 6.332473 7.999514 4.972068 5.889526 5.195997 3.847118 3.845963 7.311268 2.569421 5.823349 6.128182 1.545426 2.567583 4.943228 0.000000 6.839127 3.222676 8.195056 5.506316 8.133254 4.686808 5.791903 5.611792 3.191930 3.199652 7.006299 2.565536 5.719381 5.546530 1.551860 2.567679 4.674806 2.530012 0.000000 4.567840 4.652500 3.538919 6.090489 1.268343 3.942991 2.551431 3.642906 4.534626 3.904664 3.168275 5.654802 1.475459 4.897775 6.089644 4.891132 2.466258 7.048132 7.085287 0.000000 2.760235 5.766579 2.762348 3.632337 4.285017 2.283125 2.251838 1.093731 3.595111 4.494254 2.691390 3.993222 3.506126 2.686438 5.307382 5.204037 4.339068 5.971432 6.480437 4.322395 0.000000 3.970888 4.782556 3.914069 4.442900 4.170249 2.263438 2.251029 1.093957 2.893614 3.321268 3.527214 3.056621 2.785513 3.500368 3.990964 3.667421 3.181864 4.528346 5.368370 3.755055 1.851646 0.000000 3.844234 2.456395 5.487452 2.757175 6.005826 2.130577 3.344314 3.571934 1.106271 2.175228 4.178000 2.169781 3.763633 2.628868 2.962794 3.161654 3.326451 4.423384 3.116018 5.208577 4.341789 3.935984 0.000000 2.091961 5.012497 2.107689 4.054327 3.002951 3.158841 2.211457 3.534871 4.264708 4.555717 1.110016 5.665077 2.820276 3.013944 6.647681 5.999922 3.891302 7.897647 7.315474 3.133326 3.785653 4.414684 4.431058 0.000000 5.027285 4.189364 6.532571 3.482982 7.299334 3.080462 4.519940 3.852724 2.214049 3.421063 5.533704 1.103841 5.123832 3.643751 2.229696 3.398614 4.682453 3.034564 2.718056 6.573680 4.405512 3.845725 2.378112 6.153562 0.000000 4.881433 4.306697 5.760636 4.124037 6.211512 2.672118 3.725293 2.745402 2.193773 3.034245 4.993222 1.107400 4.206255 3.757119 2.190271 2.817456 3.895063 2.649875 3.494887 5.525113 3.398709 2.337169 3.047898 5.760088 1.780878 0.000000 6.204172 3.332914 6.518556 6.032377 5.664038 3.888954 4.161396 3.927835 3.032389 2.185555 5.695046 2.817089 3.590614 5.359706 2.192382 1.108196 2.627600 2.647001 3.496890 4.610006 4.937592 3.192441 3.922566 6.138887 3.882589 2.780242 0.000000 6.901440 2.441184 7.535467 6.466049 6.561955 4.654857 5.057187 5.188568 3.401230 2.190144 6.476773 3.399353 4.325700 5.967205 2.242014 1.103871 3.012710 3.052427 2.725241 5.361829 6.252068 4.696119 3.863151 6.672814 4.282280 3.887502 1.790157 0.000000 5.658816 2.662523 5.606357 6.237067 3.940280 4.022138 3.488982 4.291388 3.616126 2.209168 4.704516 4.530350 2.143432 5.310950 4.314210 2.836279 1.099838 5.324179 5.084802 2.673812 5.333522 4.050690 4.221040 4.665692 5.545913 4.733670 2.834387 2.916429 0.000000 7.653144 5.401644 8.689917 6.382896 8.810368 5.404749 6.501570 5.676182 4.326757 4.641474 7.831366 2.859857 6.633414 6.370380 2.196263 3.531938 5.838655 1.106104 2.778101 7.921108 6.321683 5.097765 4.761332 8.470901 2.918765 2.950012 3.694119 4.036344 6.315399 0.000000 7.219665 5.124459 7.793913 6.488961 7.566376 4.893690 5.639446 4.782032 4.040475 4.038394 7.091627 2.808280 5.585107 6.136877 2.206233 2.810005 4.865724 1.106849 3.509044 6.700349 5.496243 3.956361 4.826431 7.770839 3.422196 2.440835 2.441896 3.445339 5.256967 1.787930 0.000000 8.246265 4.942818 9.027680 7.294090 8.570927 5.861051 6.670269 6.106711 4.642561 4.326731 8.133980 3.535580 6.398209 7.069566 2.201353 2.860891 5.366752 1.106296 2.783986 7.536907 6.942837 5.387737 5.158338 8.641227 4.021874 3.697701 2.948982 2.944288 5.538744 1.784098 1.790226 0.000000 6.355819 2.519828 7.836506 5.048193 7.806107 4.395226 5.469078 5.548907 2.901052 2.892675 6.548646 2.819881 5.391913 5.113600 2.211993 2.791943 4.370452 3.505632 1.102736 6.760400 6.434475 5.489596 2.515804 6.720443 2.955252 3.881323 3.858482 2.900671 4.808825 3.806836 4.379965 3.795644 0.000000 7.158540 4.182286 8.687670 5.528373 8.920400 5.121037 6.395432 6.048541 3.729905 4.103076 7.524417 2.841418 6.528034 5.782918 2.197032 3.528940 5.599822 2.783889 1.106110 7.942853 6.794316 5.854335 3.539457 7.904138 2.564247 3.725690 4.350542 3.793259 6.105311 2.573395 3.803720 3.144030 1.795546 0.000000 7.813678 3.591443 9.049212 6.580162 8.706501 5.620855 6.588883 6.471535 4.110562 3.761819 7.863562 3.528706 6.310430 6.567317 2.198915 2.863561 5.125533 2.765092 1.106117 7.581410 7.392842 6.121824 4.078663 8.113086 3.778530 4.347657 3.742313 2.603319 5.315642 3.109254 3.792434 2.559109 1.780173 1.788610 0.000000 4.905059 0.993417 5.992983 4.703117 5.512190 3.552164 3.840960 4.769655 2.738018 2.047556 4.630976 4.001746 3.384997 4.242883 4.019232 3.303018 2.580912 5.517736 3.976290 4.483147 5.718321 5.016367 2.435768 4.373395 4.572175 4.783680 4.124462 3.416267 2.964327 6.184988 5.931375 5.875053 3.125715 4.825467 4.445737 0.000000 5.606232 4.733228 4.634057 6.995825 2.068050 4.795393 3.536375 4.574819 5.118507 4.168371 4.234482 6.187025 2.205371 5.844067 6.360453 4.988244 2.655701 7.271886 7.297609 1.115446 5.335766 4.516711 5.772235 4.070131 7.171848 6.115393 4.687005 5.243520 2.381978 8.231001 6.951831 7.606625 6.984433 8.244714 7.641860 4.650843 0.000000 3.202391 6.459076 1.001662 5.373012 1.997492 3.995677 2.649731 3.335840 5.323852 5.551659 1.952995 6.374557 3.210769 4.197903 7.388826 6.668848 4.581610 8.308680 8.436293 2.891588 3.221921 3.988173 5.895717 2.380466 6.991997 6.045220 6.400794 7.448711 5.256411 8.923435 7.864074 9.081720 8.103109 9.027344 9.207207 6.089427 3.933914 0.000000 C15H18O5 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 0 260.15749999999986 AuxInfo=1/0/N:18,19,17,12,20,16,8,13,9,11,14,15,10,7,6,5,3,4,2,1/E:(1,2)/CRV:3.3,5.3,8.3,11.3,16.1,18.1/rA:38OOOO1O1CCCCCCCC3C3CCC3CCC3HHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6s7;s6;s2s9;s1s3s7;s9;s7;s1s4s6;s12;s10s15;s10s13;s15;s15;s5s13;s8;s8;s9;s11;s12;s12;s16;s16;s17;s18;s18;s18;s19;s19;s19;s2;s20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5732357 0.2637389 0.2153926 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= 12246 NPrTT= 62602 LenC2= 11168 LenP2D= 36816. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 6.56D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 231 232 232 232 232 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -956.833026062407 -956.959688263735 -0.126662201329 -957.070598206309 -0.110909942574 -955.304876807590 1.765721398720 -956.992909765302 -1.688032957712 -957.214351225495 -0.221441460192 -957.157191793240 0.057159432255 -957.246574837459 -0.089383044219 -957.265189592439 -0.018614754981 -957.266253765373 -0.001064172934 -957.266341486720 -0.000087721347 -957.266351701471 -0.000010214751 -957.266329258398 0.000022443073 -957.266328892976 0.000000365421 -957.266329588006 -0.000000695029 -957.266329848804 -0.000000260799 -957.266329911377 -0.000000062573 -957.266329913040 -0.000000001663 -957.266329913462 -0.000000000422 -957.266329913517 -0.000000000055 -957.266329913515 0.000000000001 -957.266329914 21 9.528137631375e+02 -5.590046348926e+03 2.002571295708e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=397907407. IVT= 188938 IEndB= 188938 NGot= 939524096 MDV= 548272598 LenX= 548272598 LenY= 548216461 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= 27966 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 939523476 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=397729658. 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.20D-14 1.00D-09 XBig12= 4.62D+02 1.08D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.20D-14 1.00D-09 XBig12= 2.83D+02 2.11D+00. 114 vectors produced by pass 2 Test12= 1.20D-14 1.00D-09 XBig12= 8.58D-01 6.38D-02. 114 vectors produced by pass 3 Test12= 1.20D-14 1.00D-09 XBig12= 4.07D-04 1.52D-03. 79 vectors produced by pass 4 Test12= 1.20D-14 1.00D-09 XBig12= 7.39D-08 1.83D-05. 9 vectors produced by pass 5 Test12= 1.20D-14 1.00D-09 XBig12= 1.08D-11 2.76D-07. 2 vectors produced by pass 6 Test12= 1.20D-14 1.00D-09 XBig12= 2.71D-15 3.00D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 546 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 170.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 218.623 12.363 161.583 -10.053 -1.547 131.430 416.763 28.482 285.309 -58.011 -10.197 245.394 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3805.600S 2017-08-27T11:34:07.000+02:00 -18.81112 -18.80039 -18.79176 -18.77328 -18.76638 -10.04048 -10.02699 -10.02042 -9.99647 -9.96443 -9.96227 -9.96037 -9.95986 -9.94008 -9.93763 -9.92713 -9.91453 -9.90587 -9.89387 -9.88511 -1.02062 -0.98800 -0.96645 -0.95735 -0.92919 -0.85321 -0.78774 -0.76885 -0.71364 -0.68043 -0.66163 -0.62833 -0.62313 -0.61849 -0.59238 -0.58641 -0.55449 -0.51786 -0.50427 -0.49695 -0.48428 -0.47964 -0.46525 -0.46098 -0.45396 -0.42632 -0.41990 -0.40948 -0.40713 -0.39857 -0.39408 -0.38794 -0.38348 -0.37619 -0.37277 -0.36512 -0.35191 -0.34457 -0.34007 -0.33240 -0.32661 -0.31529 -0.31015 -0.30654 -0.29715 -0.29160 -0.28524 -0.27742 -0.27048 -0.26622 -0.25052 -0.24309 -0.23736 -0.23014 -0.13875 -0.06413 -0.03552 0.02279 0.03597 0.03791 0.04893 0.05383 0.07262 0.07717 0.08002 0.09202 0.09320 0.10145 0.11135 0.11377 0.11543 0.12158 0.12873 0.13081 0.13670 0.13787 0.14485 0.15023 0.15171 0.16110 0.16576 0.16975 0.18389 0.18535 0.18770 0.19469 0.20450 0.20769 0.21367 0.21776 0.22942 0.23708 0.24148 0.24594 0.26130 0.26281 0.27481 0.28005 0.29004 0.29389 0.30641 0.30856 0.31090 0.31612 0.32626 0.32883 0.33275 0.34275 0.35019 0.35784 0.35916 0.36968 0.37935 0.38172 0.38272 0.39755 0.40057 0.41143 0.42221 0.43793 0.44723 0.45270 0.46299 0.46801 0.47717 0.48058 0.48792 0.49017 0.50515 0.51243 0.52233 0.53032 0.54485 0.55547 0.57831 0.59329 0.61433 0.62770 0.63447 0.65086 0.66250 0.69697 0.70252 0.71721 0.74462 0.74836 0.76281 0.78381 0.79451 0.80783 0.81990 0.82858 0.85254 0.85507 0.86632 0.88357 0.88852 0.90466 0.91277 0.91835 0.94226 0.95516 0.96006 0.97103 0.98602 0.99464 1.00886 1.03955 1.05598 1.06729 1.07885 1.08458 1.10082 1.11455 1.14208 1.14884 1.15796 1.16336 1.16942 1.18669 1.20062 1.21059 1.23717 1.24740 1.27699 1.29276 1.30826 1.33804 1.37718 1.45581 1.53042 1.62131 1.66049 1.70098 1.74477 1.81371 22.31664 22.44397 22.48814 22.51001 22.52551 22.57618 22.57840 22.60997 22.63748 22.65251 22.66987 22.68190 22.69315 22.70114 22.73818 41.48897 41.49223 41.51565 41.52819 41.54936 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 O O O O O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.189405 -0.435985 -0.400306 -0.187865 -0.233908 0.053236 0.104088 -0.607121 -0.332537 0.235858 -0.148133 -0.548385 0.378099 0.139556 0.370769 -0.543456 -0.498107 -0.762314 -0.735871 -0.212820 0.303077 0.271808 0.300479 0.232376 0.255299 0.221450 0.216298 0.249731 0.266835 0.220987 0.206662 0.216916 0.256152 0.207436 0.208702 0.340164 0.197845 0.382389 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 O O O O O C C C C C C C C C C C C C C C -0.189405 -0.095821 -0.017918 -0.187865 -0.233908 0.053236 0.104088 -0.032236 -0.032059 0.235858 0.084243 -0.071636 0.378099 0.139556 0.370769 -0.077427 -0.231272 -0.117748 -0.063580 -0.014975 0.00000 1.75349581e+00 -2.15845177e+00 1.59304023e-01 2.18622517e+02 1.23627244e+01 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