Gaussian 09 GINC-KIMIK2160 CBGUSER 000010105 EM64L-G09RevD.01 17-Apr-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 168.10519999999997 0 1 AuxInfo=1/0/N:9,10,11,12,13,8,5,6,7,4,3,2,1/E:(1,2,3,4)(7,8)/rA:33OOOCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;s1s2;s4;s4;s1;s2s7;s5;s5;s6;s6;s3s7;s5;s6;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5798.inp" -scrdir="/scratch/" chk=000010105.chk nprocshared=12 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 000010105 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 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 4 7 4 8 13 33 5 6 9 10 14 11 12 15 8 13 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 1.4372 1.4303 1.4372 1.4283 1.4198 0.9726 1.5234 1.5235 1.5283 1.5284 1.0963 1.5283 1.5283 1.0963 1.5095 1.5135 1.0936 1.0926 1.0938 1.0945 1.0969 1.0941 1.095 1.0963 1.0935 1.0943 1.0967 1.094 1.095 1.0963 1.0935 1.0948 1.0939 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 13 1 1 1 2 2 5 4 4 4 9 9 10 4 4 4 11 11 12 1 1 1 8 8 13 2 2 2 7 7 17 5 5 5 19 19 20 5 5 5 22 22 23 6 6 6 25 25 26 6 6 6 28 28 29 3 3 3 7 7 31 1 2 3 4 4 4 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 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 7 8 33 2 5 6 5 6 6 9 10 14 10 14 14 11 12 15 12 15 15 8 13 16 13 16 16 7 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 7 31 32 31 32 32 104.6419 104.639 107.5047 109.6509 109.332 108.5724 108.6463 109.3017 111.3223 110.7063 110.7091 110.5561 110.449 105.1475 109.127 110.708 110.7106 110.5671 110.4489 105.1398 109.12 103.0151 110.5807 108.5833 113.9632 111.3885 109.0847 103.1091 110.1885 109.7717 113.2717 112.3627 108.0572 112.1769 109.5514 112.5536 106.1984 109.4886 106.5223 112.2255 110.0691 112.4405 107.1147 108.5388 106.1362 112.1818 109.5852 112.5358 106.2436 109.413 106.5369 112.2387 110.0722 112.4342 107.1145 108.5398 106.1242 109.0187 107.6114 108.3707 111.6508 111.2509 108.8177 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 4 4 4 8 8 8 4 4 4 33 33 33 1 1 1 2 2 2 6 6 6 1 1 1 2 2 2 5 5 5 4 4 4 10 10 10 14 14 14 4 4 4 9 9 9 14 14 14 4 4 4 12 12 12 15 15 15 4 4 4 11 11 11 15 15 15 1 1 1 13 13 13 16 16 16 1 1 1 8 8 8 16 16 16 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 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 5 5 5 5 5 5 5 5 5 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 4 4 4 7 7 7 4 4 4 8 8 8 13 13 13 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 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 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 13 2 5 6 8 13 16 1 5 6 7 17 18 7 31 32 9 10 14 9 10 14 9 10 14 11 12 15 11 12 15 11 12 15 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 2 17 18 2 17 18 2 17 18 3 31 32 3 31 32 3 31 32 -12.4256 106.5905 -131.7824 31.0096 153.155 -87.1942 -12.6573 -132.0953 106.2505 31.1889 -89.999 151.1116 -58.0199 63.2359 -179.2472 -60.0454 62.7881 -176.1553 59.5917 -177.5748 -56.5182 -179.9973 -57.1638 63.8928 59.6028 -177.5615 -56.5052 -59.9725 62.8632 -176.0806 -179.9966 -57.1609 63.8953 70.5005 -171.8254 -53.5136 -52.4839 65.1902 -176.498 -170.0794 -52.4053 65.9065 -53.2176 -172.4095 69.4906 69.7652 -49.4267 -167.5266 -175.1165 65.6916 -52.4084 70.1641 -172.0807 -53.7394 -52.8234 64.9318 -176.7269 -170.4063 -52.6511 65.6901 -53.2208 -172.4231 69.4939 69.7652 -49.437 -167.5201 -175.1298 65.6679 -52.4151 -39.2313 79.8389 -157.355 -159.0701 -39.9999 82.8062 76.9881 -163.9417 -41.1356 64.0511 -54.7093 -176.4944 179.5277 60.7673 -61.0178 -55.2973 -174.0577 64.1571 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 193 198 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 33 33 33 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= 7021 NPrTT= 34786 LenC2= 6772 LenP2D= 23100. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 2.40D-03 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 193 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00260 0.00383 0.00391 0.00393 0.00432 0.00456 0.00670 0.00753 0.01266 0.01355 0.03530 0.03598 0.03915 0.04427 0.04742 0.04828 0.04900 0.04977 0.05029 0.05139 0.05379 0.05406 0.05483 0.05509 0.05620 0.05693 0.05697 0.05716 0.05732 0.05852 0.05961 0.08316 0.09249 0.10272 0.11155 0.11226 0.11587 0.13460 0.14983 0.15520 0.15823 0.15990 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16003 0.16012 0.16069 0.16088 0.16269 0.17039 0.17116 0.17627 0.18141 0.20176 0.20651 0.22174 0.28606 0.29470 0.29592 0.29598 0.30022 0.30342 0.31182 0.31723 0.33979 0.34041 0.34075 0.34092 0.34095 0.34138 0.34237 0.34246 0.34285 0.34308 0.34333 0.34349 0.34352 0.34395 0.34414 0.34444 0.34489 0.34703 0.34711 0.35395 0.37660 0.39943 0.40859 0.42967 0.52795 RFO step: Lambda=-7.75595525D-07. 1 2 3 0.00194719 0.00000190 0.00000000 0.00000439 0.00000418 0.00000418 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 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 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 2.81411 2.81380 2.81854 2.78805 2.76651 1.87502 2.93907 2.94056 2.92043 2.92541 2.09367 2.92035 2.92636 2.09414 2.91454 2.89156 2.09146 2.09472 2.08330 2.08887 2.08869 2.08503 2.08900 2.08848 2.08680 2.08858 2.08846 2.08544 2.08856 2.08852 2.08632 2.09978 2.08578 1.90297 1.89764 1.87086 1.84336 1.92689 1.87977 1.87349 1.92560 2.00805 1.95394 1.94988 1.85059 1.92256 1.87928 1.90433 1.95455 1.94698 1.85359 1.91878 1.88352 1.90366 1.80338 1.86200 1.89954 2.01664 1.95235 1.92100 1.82696 1.92764 1.87220 1.94253 1.97351 1.91775 1.93568 1.91673 1.94088 1.87884 1.90527 1.88469 1.92465 1.91843 1.96711 1.88404 1.88967 1.87747 1.93099 1.91750 1.94545 1.88116 1.90374 1.88325 1.92376 1.91862 1.96545 1.88589 1.89025 1.87756 1.93990 1.94094 1.83827 1.90598 1.93308 1.90486 -0.17416 1.84579 -2.23185 0.42521 2.55888 -1.65208 -0.16559 -2.22173 1.86110 0.42530 -1.66722 2.52627 -0.93277 1.19476 -3.02719 -0.97953 1.18618 -3.02428 1.02147 -3.09600 -1.02327 -3.11127 -0.94556 1.12717 1.04006 -3.08411 -1.01194 -0.96376 1.19526 -3.01575 -3.08620 -0.92717 1.14500 1.18603 -3.02265 -0.93762 -0.99488 1.07963 -3.11852 -3.06973 -0.99522 1.08981 -1.00069 -3.07585 1.11329 1.18254 -0.89262 -2.98667 -3.04118 1.16684 -0.92720 1.17028 -3.03796 -0.95132 -1.00449 1.07045 -3.12609 -3.07890 -1.00395 1.08269 -0.98542 -3.06243 1.12754 1.19372 -0.88330 -2.97652 -3.02747 1.17870 -0.91452 -0.51330 1.56923 -2.54543 -2.53995 -0.45742 1.71111 1.52709 -2.67357 -0.50503 1.07823 -1.06952 3.11542 3.07142 0.92366 -1.17458 -0.97993 -3.12768 1.05726 -0.00003 -0.00018 -0.00012 -0.00007 -0.00006 0.00004 0.00011 -0.00004 0.00009 -0.00006 0.00002 0.00005 -0.00003 0.00004 0.00013 -0.00005 0.00006 0.00007 0.00000 0.00002 0.00000 0.00000 0.00001 0.00000 0.00006 0.00003 0.00001 0.00002 0.00001 0.00000 0.00005 0.00004 0.00002 0.00006 0.00005 -0.00001 -0.00003 0.00008 0.00002 0.00010 0.00001 -0.00017 0.00011 -0.00012 -0.00001 0.00003 -0.00002 0.00001 -0.00003 -0.00004 0.00002 0.00008 0.00000 -0.00002 -0.00004 0.00002 0.00002 0.00002 -0.00001 -0.00001 -0.00004 0.00001 0.00002 -0.00001 0.00004 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00000 0.00002 0.00001 -0.00001 -0.00003 0.00001 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00002 0.00000 0.00000 0.00006 -0.00002 0.00000 0.00001 -0.00007 0.00001 -0.00003 0.00011 -0.00003 0.00001 0.00002 0.00003 0.00001 -0.00012 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00004 0.00004 -0.00002 0.00001 -0.00004 0.00005 0.00008 0.00002 0.00002 0.00005 -0.00001 -0.00002 0.00002 -0.00001 0.00000 0.00005 0.00001 -0.00002 0.00002 -0.00001 -0.00002 -0.00002 -0.00003 0.00004 0.00003 0.00002 0.00002 0.00001 0.00001 -0.00004 -0.00005 -0.00005 0.00004 0.00002 0.00002 0.00003 0.00002 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00002 0.00003 0.00002 0.00002 0.00002 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00003 0.00000 0.00002 0.00001 -0.00002 0.00000 0.00000 -0.00003 -0.00001 -0.00017 -0.00020 -0.00020 -0.00014 0.00000 -0.00012 0.00008 0.00003 0.00025 -0.00001 -0.00006 0.00025 0.00004 -0.00003 -0.00006 0.00018 0.00000 -0.00002 0.00008 0.00002 0.00007 0.00002 -0.00004 0.00005 0.00005 0.00002 0.00006 0.00004 -0.00002 0.00005 0.00004 0.00012 -0.00017 -0.00019 -0.00026 -0.00001 0.00018 -0.00010 0.00010 0.00033 -0.00020 -0.00027 0.00001 -0.00009 0.00034 -0.00002 -0.00009 -0.00016 -0.00020 0.00009 0.00030 0.00000 -0.00007 -0.00012 -0.00008 0.00025 -0.00007 0.00007 -0.00005 -0.00012 -0.00010 -0.00031 0.00055 0.00013 -0.00003 -0.00024 0.00027 0.00001 0.00017 -0.00030 -0.00002 -0.00016 0.00008 0.00004 0.00008 -0.00006 0.00000 -0.00015 0.00025 0.00000 0.00025 -0.00024 -0.00008 -0.00020 0.00011 0.00001 0.00011 -0.00011 0.00003 -0.00018 0.00019 0.00042 -0.00031 0.00016 -0.00033 -0.00018 0.00009 0.00053 0.00018 0.00029 0.00044 0.00042 -0.00047 -0.00060 -0.00035 0.00063 0.00068 0.00081 -0.00070 -0.00004 -0.00021 0.00085 0.00078 0.00074 0.00120 0.00112 0.00109 0.00100 0.00093 0.00089 0.00039 0.00031 0.00040 0.00022 0.00015 0.00024 0.00015 0.00007 0.00016 0.00026 0.00006 -0.00002 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-0.00002 -0.00023 -0.00033 -0.00011 -0.00031 -0.00051 -0.00028 -0.00049 0.00181 0.00173 0.00153 0.00183 0.00176 0.00155 0.00204 0.00196 0.00175 -0.00025 -0.00046 -0.00033 0.00029 0.00007 0.00021 0.00028 0.00006 0.00019 0.00108 0.00118 0.00103 0.00121 0.00130 0.00116 0.00114 0.00124 0.00109 -0.00032 -0.00050 -0.00036 -0.00035 -0.00054 -0.00040 -0.00023 -0.00041 -0.00027 0.00060 0.00051 0.00006 -0.00003 -0.00012 -0.00057 0.00063 0.00054 0.00009 -0.00068 -0.00122 -0.00083 -0.00032 -0.00085 -0.00046 -0.00106 -0.00160 -0.00120 2.81373 2.81322 2.81793 2.78771 2.76628 1.87507 2.93943 2.94059 2.92076 2.92519 2.09370 2.92057 2.92616 2.09420 2.91493 2.89157 2.09165 2.09491 2.08336 2.08893 2.08875 2.08506 2.08900 2.08853 2.08695 2.08865 2.08855 2.08551 2.08856 2.08858 2.08645 2.09991 2.08586 1.90317 1.89780 1.87093 1.84344 1.92721 1.87986 1.87429 1.92549 2.00695 1.95446 1.94942 1.85053 1.92282 1.87929 1.90404 1.95446 1.94672 1.85370 1.91915 1.88350 1.90356 1.80338 1.86249 1.89973 2.01671 1.95192 1.92076 1.82687 1.92763 1.87266 1.94250 1.97361 1.91737 1.93581 1.91664 1.94093 1.87876 1.90539 1.88454 1.92478 1.91843 1.96697 1.88415 1.88961 1.87743 1.93118 1.91747 1.94535 1.88116 1.90373 1.88320 1.92379 1.91862 1.96543 1.88603 1.89021 1.87747 1.94020 1.94103 1.83838 1.90631 1.93232 1.90476 -0.17371 1.84738 -2.23135 0.42455 2.55854 -1.65234 -0.16577 -2.22271 1.86102 0.42501 -1.66741 2.52628 -0.93037 1.19786 -3.02411 -0.97811 1.18799 -3.02311 1.02360 -3.09349 -1.02140 -3.10942 -0.94333 1.12876 1.03981 -3.08413 -1.01216 -0.96409 1.19515 -3.01607 -3.08670 -0.92746 1.14451 1.18784 -3.02092 -0.93609 -0.99304 1.08139 -3.11697 -3.06769 -0.99326 1.09157 -1.00094 -3.07631 1.11296 1.18283 -0.89255 -2.98646 -3.04091 1.16690 -0.92701 1.17136 -3.03679 -0.95029 -1.00328 1.07176 -3.12493 -3.07776 -1.00272 1.08378 -0.98573 -3.06293 1.12717 1.19336 -0.88384 -2.97692 -3.02770 1.17829 -0.91479 -0.51270 1.56974 -2.54537 -2.53998 -0.45754 1.71054 1.52772 -2.67303 -0.50495 1.07755 -1.07074 3.11460 3.07110 0.92281 -1.17504 -0.98098 -3.12928 1.05606 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000180 0.000041 0.007423 0.001947 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.286244e-06 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 1 1 2 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 4 7 4 8 13 33 5 6 9 10 14 11 12 15 8 13 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 1.4892 1.489 1.4915 1.4754 1.464 0.9922 1.5553 1.5561 1.5454 1.5481 1.1079 1.5454 1.5486 1.1082 1.5423 1.5301 1.1068 1.1085 1.1024 1.1054 1.1053 1.1034 1.1054 1.1052 1.1043 1.1052 1.1052 1.1036 1.1052 1.1052 1.104 1.1112 1.1037 -DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 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 4 4 13 1 1 1 2 2 5 4 4 4 9 9 10 4 4 4 11 11 12 1 1 1 8 8 13 2 2 2 7 7 17 5 5 5 19 19 20 5 5 5 22 22 23 6 6 6 25 25 26 6 6 6 28 28 29 3 3 3 7 7 31 1 2 3 4 4 4 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 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 7 8 33 2 5 6 5 6 6 9 10 14 10 14 14 11 12 15 12 15 15 8 13 16 13 16 16 7 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 7 31 32 31 32 32 109.0321 108.7267 107.1925 105.617 110.4025 107.7028 107.3431 110.3289 115.0529 111.9524 111.7196 106.0308 110.1548 107.6747 109.1103 111.9876 111.5537 106.2031 109.9378 107.9177 109.0719 103.326 106.6848 108.8354 115.5448 111.8612 110.0653 104.6773 110.4458 107.2692 111.2987 113.0736 109.879 110.906 109.8204 111.2041 107.6498 109.1637 107.9848 110.2744 109.918 112.7069 107.9473 108.2703 107.571 110.6374 109.8649 111.4659 107.7823 109.0765 107.902 110.2233 109.9291 112.6123 108.0538 108.3032 107.5765 111.1481 111.2078 105.3252 109.2045 110.7573 109.1405 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 7 7 7 4 4 4 8 8 8 4 4 4 33 33 33 1 1 1 2 2 2 6 6 6 1 1 1 2 2 2 5 5 5 4 4 4 10 10 10 14 14 14 4 4 4 9 9 9 14 14 14 4 4 4 12 12 12 15 15 15 4 4 4 11 11 11 15 15 15 1 1 1 13 13 13 16 16 16 1 1 1 8 8 8 16 16 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 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 5 5 5 5 5 5 5 5 5 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 4 4 4 7 7 7 4 4 4 8 8 8 13 13 13 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 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 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 2 5 6 8 13 16 1 5 6 7 17 18 7 31 32 9 10 14 9 10 14 9 10 14 11 12 15 11 12 15 11 12 15 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 2 17 18 2 17 18 2 17 18 3 31 32 3 31 32 3 31 -9.9788 105.7559 -127.8755 24.3627 146.6131 -94.6573 -9.4877 -127.2957 106.6332 24.368 -95.5245 144.7448 -53.4438 68.4549 -173.4452 -56.123 67.9632 -173.2782 58.5261 -177.3877 -58.6291 -178.2627 -54.1764 64.5821 59.5908 -176.7064 -57.9797 -55.2194 68.4834 -172.7898 -176.826 -53.1232 65.6036 67.9543 -173.1852 -53.7216 -57.0024 61.8581 -178.6783 -175.8825 -57.0219 62.4416 -57.3354 -176.2332 63.7867 67.7544 -51.1434 -171.1235 -174.247 66.8553 -53.1249 67.0519 -174.0624 -54.5065 -57.5532 61.3325 -179.1116 -176.408 -57.5223 62.0336 -56.4601 -175.4644 64.6032 68.3949 -50.6094 -170.5418 -173.4613 67.5344 -52.398 -29.4101 89.9101 -145.8422 -145.5284 -26.2082 98.0396 87.4958 -153.184 -28.9363 61.7781 -61.279 178.5005 175.9792 52.9221 -67.2983 -56.1458 -179.2029 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 168.10519999999997 AuxInfo=1/0/N:9,10,11,12,13,8,5,6,7,4,3,2,1/E:(1,2,3,4)(7,8)/rA:33OOOCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;s1s2;s4;s4;s1;s2s7;s5;s5;s6;s6;s3s7;s5;s6;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.349531 0.000000 2.857836 4.659325 0.000000 1.437227 1.437167 4.242193 0.000000 2.415792 2.405464 4.983945 1.523417 0.000000 2.404437 2.415328 5.140741 1.523463 2.515857 0.000000 1.430342 2.301432 2.388933 2.269533 3.228302 3.446822 0.000000 2.301481 1.428332 3.756501 2.267852 3.448203 3.222912 1.509459 0.000000 2.897610 2.879964 4.755442 2.510534 1.528265 3.868819 3.150967 3.588386 0.000000 2.925719 3.762407 5.265892 2.510676 1.528385 2.951394 4.095798 4.646306 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4.055719 5.500296 5.591548 2.632872 3.249930 3.841798 0.000000 4.042117 4.638386 6.292069 3.523363 2.187147 4.114843 5.146646 5.638341 2.707410 1.105177 5.602799 4.354567 6.326950 2.559718 3.794255 5.011998 6.425875 6.203359 2.988022 2.504436 3.746745 1.787837 0.000000 3.571193 4.217204 6.072508 2.885659 2.221649 2.796314 4.939969 5.285386 3.513842 1.104284 4.272094 3.016253 5.969990 2.513085 2.262948 5.192947 5.810184 6.082720 3.827253 3.765523 4.381927 1.790771 1.782618 0.000000 3.436170 2.689676 5.395359 2.885468 4.310513 2.194019 3.782649 2.983901 5.331529 5.153011 1.105228 2.763987 4.289624 4.406504 3.088368 4.779992 2.401169 3.869878 5.664776 6.278720 5.189340 5.350675 6.171768 4.982014 0.000000 3.910817 4.001484 5.764744 3.523264 4.799093 2.184104 4.729443 4.407931 6.079328 5.120939 1.105167 2.783043 5.013668 4.974390 2.476115 5.743149 3.911815 5.424190 6.309869 6.955949 6.235954 5.212717 6.180923 4.645680 1.785776 0.000000 2.578884 3.244605 4.032475 2.797522 4.286229 2.203243 3.166846 3.155364 5.243590 4.763851 1.103570 3.507243 3.240864 4.786130 2.528982 4.235185 2.684186 4.230567 5.237389 6.257599 5.340093 4.590796 5.861572 4.658016 1.799072 1.785795 0.000000 4.169285 2.735917 6.890637 2.787996 3.321119 2.191534 4.854768 4.019062 4.563972 4.178754 2.848912 1.105220 5.958120 2.767015 3.096330 5.486030 4.105412 4.652537 5.324102 5.153974 4.532763 4.893879 4.918768 3.859127 2.633065 3.246875 3.845559 0.000000 4.642684 4.039166 7.232818 3.522340 4.108114 2.187749 5.660893 5.143585 5.590098 4.367925 2.699595 1.105199 6.504063 3.771009 2.564548 6.419006 5.052222 5.990065 6.178457 6.162207 5.831164 4.954939 5.183428 3.648983 2.980844 2.490718 3.740052 1.788877 0.000000 4.214457 3.585962 7.042395 2.888536 2.789523 2.220729 5.304427 4.941974 4.261755 3.009823 3.510027 1.104031 6.441824 2.250649 2.507181 5.794104 5.236587 5.671609 4.980357 4.628054 4.643147 3.865199 3.628629 2.394829 3.823681 3.755558 4.382208 1.790751 1.782494 0.000000 2.663465 3.829176 2.134201 3.741753 5.078706 4.122451 2.166693 2.798942 5.358183 5.708203 3.445778 5.548213 1.111155 5.849867 4.398276 3.088781 2.462632 3.583213 4.969787 6.450697 5.275430 5.231449 6.690655 6.036102 3.655084 4.239251 2.471543 5.690351 6.042332 6.278156 0.000000 3.399966 4.276089 2.053195 4.515670 5.575329 5.368923 2.180990 2.929591 5.343143 6.384651 4.948062 6.709714 1.103746 6.375055 5.735950 2.527162 2.961196 3.188117 4.822731 6.384518 5.053798 5.894859 7.204423 6.968036 4.950605 5.872193 4.121603 6.683930 7.383803 7.329404 1.804766 0.000000 2.423720 4.633804 0.992219 3.904644 4.666682 4.544029 2.580034 4.022489 4.733571 4.760851 4.583315 6.061158 1.996607 5.708510 4.332401 2.881944 4.288794 4.766137 3.956863 5.659867 5.067887 3.911943 5.573555 5.273355 5.190429 5.322077 3.708987 6.494517 6.671581 6.433043 2.431589 2.869632 0.000000 0.9879266 0.6176359 0.5151383 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= 168 168 168 168 168 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 7021 NPrTT= 34786 LenC2= 6743 LenP2D= 22887. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 2.79D-03 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 168 168 168 168 168 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -617.558952645819 -617.655655966392 -0.096703320572 -617.884913036174 -0.229257069783 -617.889907247281 -0.004994211107 -617.893868866811 -0.003961619530 -617.893902404428 -0.000033537617 -617.893908556796 -0.000006152368 -617.894135664389 -0.000227107593 -617.894135957834 -0.000000293444 -617.894135966154 -0.000000008321 -617.894136039179 -0.000000073025 -617.894136041930 -0.000000002751 -617.894136042063 -0.000000000133 -617.894136042076 -0.000000000013 -617.894136042078 -0.000000000002 -617.894136042 15 6.159609197297e+02 -3.356398893518e+03 1.165819253060e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108248776. IVT= 108376 IEndB= 108376 NGot= 2818572288 MDV= 2712823533 LenX= 2712823533 LenY= 2712794192 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.24303228e-01 3.81040833e-01 -1.35289268e-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 8 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.006882380 0.000770124 0.021254632 -0.010365874 -0.000146931 -0.018233888 0.028442364 -0.019113129 0.007773650 -0.050508016 -0.011232242 0.022121951 0.003720972 -0.015015185 -0.004294749 -0.000961743 0.015658096 0.003020136 0.031497810 0.009670527 -0.015096307 0.018777983 0.008895344 -0.022197449 -0.000014803 -0.011350359 -0.002588046 -0.006142909 -0.006911619 0.002711443 -0.002651606 0.010766344 0.003605617 -0.008340724 0.003696661 0.003204481 -0.008037013 0.006788883 -0.000656873 -0.005496954 0.006614743 -0.001805174 0.000368759 -0.007717812 0.004158379 0.004903731 -0.005909239 -0.006029933 0.004969330 0.008641387 0.004708953 0.000005770 -0.002066914 -0.006696592 0.006161501 -0.000430517 0.003790813 -0.003444202 -0.005465635 -0.000656940 0.001860592 0.003826692 -0.004642983 0.005809074 0.001765403 0.002103539 -0.001592297 -0.006447237 -0.001079440 -0.004402868 0.004444207 0.003778682 0.000788363 0.001934241 -0.007017342 -0.003734436 0.003852593 0.003855310 0.006082763 -0.001916263 0.001402468 0.003002354 -0.000027233 -0.005722559 -0.002742028 0.005460574 0.003069143 -0.003471175 -0.006361696 -0.000183353 -0.006196159 0.013900898 -0.002193943 0.004417360 -0.001782071 -0.003886962 -0.009588298 -0.004792633 0.012423332 0.050508016 0.010140363 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -617.915758800524 -617.915824260414 -0.000065459890 -617.915822529413 0.000001731002 -617.915825276723 -0.000002747310 -617.915975609331 -0.000150332608 -617.915975965109 -0.000000355778 -617.915975923060 0.000000042049 -617.915976030874 -0.000000107814 -617.915976034059 -0.000000003185 -617.915976034203 -0.000000000143 -617.915976034232 -0.000000000030 -617.915976034235 -0.000000000003 -617.915976034 12 6.148256598613e+02 -3.310677535814e+03 1.143789976897e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108248776. IVT= 108376 IEndB= 108376 NGot= 2818572288 MDV= 2712823533 LenX= 2712823533 LenY= 2712794192 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= 14535 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.773384 -18.770192 -18.757114 -9.999468 -9.960906 -9.956191 -9.950454 -9.905258 -9.903870 -9.881981 -9.881795 -9.880237 -9.877785 -0.982684 -0.927410 -0.895436 -0.751313 -0.705488 -0.697805 -0.625424 -0.614064 -0.610506 -0.583695 -0.550758 -0.523842 -0.490130 -0.478852 -0.438905 -0.434760 -0.415874 -0.405017 -0.403646 -0.394440 -0.379611 -0.368860 -0.354061 -0.352534 -0.340877 -0.332769 -0.332145 -0.322260 -0.316014 -0.307478 -0.297657 -0.293767 -0.289442 -0.285627 -0.278085 -0.267326 -0.224878 -0.219143 -0.205888 0.023595 0.042513 0.071982 0.074953 0.087663 0.090512 0.104570 0.108832 0.114920 0.125003 0.129930 0.131910 0.139404 0.142497 0.147395 0.150351 0.156417 0.158983 0.162102 0.166337 0.168125 0.178394 0.184708 0.190278 0.197738 0.207645 0.210786 0.215763 0.222184 0.231696 0.235975 0.251322 0.254568 0.257955 0.279396 0.294425 0.303721 0.319053 0.326053 0.329781 0.345667 0.349036 0.352860 0.363669 0.372535 0.377565 0.384550 0.392098 0.397290 0.415626 0.419227 0.426396 0.431181 0.459499 0.471087 0.483668 0.498663 0.528357 0.548357 0.592009 0.609508 0.616382 0.653948 0.699915 0.734016 0.759871 0.781590 0.836888 0.849833 0.888555 0.905947 0.907585 0.917084 0.934522 0.957659 0.987455 0.994465 1.013599 1.019604 1.046317 1.050651 1.077115 1.080417 1.085944 1.098014 1.099642 1.116047 1.119192 1.144367 1.151208 1.174020 1.178753 1.201021 1.215431 1.220835 1.238847 1.260330 1.264701 1.323325 1.341404 1.421352 1.461791 1.651076 1.760751 1.857038 22.424341 22.475639 22.566545 22.583596 22.601850 22.625510 22.651734 22.659354 22.686495 22.687179 41.484046 41.564300 41.602855 29.116843 29.116898 29.118963 15.961532 15.958139 15.957984 15.958612 15.957978 15.957982 15.956821 15.956785 15.956362 15.956395 2.237622 2.522951 2.791721 1.456777 1.361186 1.620682 1.656109 1.339152 1.368410 1.666547 1.610517 1.378883 1.590769 1.194573 1.561336 1.229085 1.391850 1.133251 1.121562 1.179799 1.249720 1.297656 1.073178 1.274843 1.171497 1.107046 1.080394 1.614301 1.551887 1.252446 1.589783 1.243537 1.442862 1.694133 1.528013 2.190610 2.266051 2.208763 2.232032 2.035211 1.893928 1.478708 1.540416 1.265305 1.266615 1.162597 1.522416 1.354316 1.125918 1.323522 1.523163 1.107357 1.296881 1.032558 1.665345 1.309729 1.467572 1.331339 1.200790 1.174119 1.247522 1.411796 1.172121 1.614248 1.297886 1.096069 1.251108 1.423571 1.494818 1.602796 1.535438 1.667808 1.546873 1.505468 1.961938 1.516945 1.632734 1.330031 1.416491 1.777518 1.669066 1.908058 2.204135 1.923358 1.598809 1.964910 2.097068 2.141036 2.059509 2.255082 2.023232 2.389636 2.174624 2.213283 2.000478 2.003153 1.821449 2.175921 1.918589 1.818815 2.011085 2.423531 2.501012 2.215480 2.654588 2.662895 2.827528 2.709742 2.949444 2.938997 2.956638 2.984150 2.837137 2.793415 3.074716 2.938646 2.945008 2.858166 2.638511 2.773454 2.729103 2.753289 2.959251 2.791175 2.880966 2.655189 2.875753 2.719958 2.647788 2.764889 2.897825 2.699584 2.926474 2.820545 2.871316 2.727562 2.701917 2.855570 2.747174 3.110076 2.954472 4.709636 5.230774 5.507087 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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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|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 1.13239 0.85932 0.93793 0.95158 0.93723 1.35307 1.11589 0.19508 0.48123 0.37222 1.13241 0.85930 0.94307 0.94021 1.02646 1.30743 1.06876 0.27873 0.42865 0.30197 1.13236 0.85949 0.94790 0.90564 1.13525 1.22970 1.07005 0.39676 0.45070 0.30882 1.17475 0.81367 0.76645 0.48947 0.76659 0.92072 0.70584 -0.05674 0.03301 0.00671 1.17433 0.81408 0.72513 0.56940 0.89684 0.84589 0.87492 0.10864 0.03346 0.04027 1.17433 0.81408 0.72501 0.57119 0.85574 0.85873 0.90232 0.00707 0.03885 0.13568 1.17447 0.81400 0.75069 0.53230 0.81587 0.94149 0.78977 0.01910 0.16648 0.05195 1.17441 0.81414 0.74616 0.62634 0.70453 0.94103 0.94577 0.05773 0.15486 0.18033 1.17424 0.81427 0.72252 0.71387 0.90256 0.89150 0.91443 0.19569 0.19687 0.22113 1.17424 0.81432 0.72293 0.70521 0.92227 0.91124 0.87416 0.24124 0.21409 0.15206 1.17424 0.81426 0.72247 0.71479 0.91492 0.86951 0.92310 0.21856 0.16197 0.23437 1.17424 0.81432 0.72293 0.70651 0.86626 0.92052 0.92132 0.15538 0.22512 0.22635 1.17440 0.81418 0.74272 0.62531 0.90970 0.86734 0.81444 0.15165 0.11729 0.13385 0.51544 0.25612 0.51551 0.25964 0.51633 0.24190 0.51520 0.28660 0.51449 0.25773 0.51046 0.26941 0.51119 0.27206 0.51055 0.25127 0.50843 0.25990 0.51075 0.27581 0.51381 0.26576 0.51032 0.26747 0.51118 0.26951 0.51163 0.26098 0.50803 0.25421 0.51085 0.27766 0.51388 0.26544 0.51241 0.29798 0.51427 0.27264 0.48342 0.16141 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 O O O C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.335935 -0.286984 -0.436668 0.379522 -0.082951 -0.082994 -0.056128 -0.345305 -0.747069 -0.731788 -0.748182 -0.732951 -0.350891 0.228438 0.224849 0.241770 0.198198 0.227772 0.220134 0.216752 0.238180 0.231670 0.213439 0.220435 0.222206 0.219316 0.227387 0.237757 0.211483 0.220678 0.189608 0.213085 0.355166 0.00000 -4.96551581e-01 2.43010292e-01 -2.84369210e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2621 0.6177 -0.7228 1.5801 -89.1093 -79.3125 -81.4394 3.6438 -8.9430 0.1937 -5.8222 3.9746 1.8476 3.6438 -8.9430 0.1937 -40.3230 -1.7502 -1.1301 2.7983 8.1723 -27.2398 10.4379 -0.5945 -1.8439 -4.7182 -2021.9778 -1084.4753 -530.0806 -1.8517 -101.6068 -30.3786 -20.7263 10.5911 -27.5699 -465.5781 -399.4469 -273.0555 -4.5279 4.3119 -20.2457 0 -617.915976 3.465E-9 6.352E-5 -4.3287,2.9550218,1.3736781,2.709043,-6.6489316,0.144041 C01 [X(C10H20O3)] -0.4965516 0.2430103 -0.2843692 @ 0.000069105 0.000085630 -0.000179200 0.000067166 0.000017813 0.000163871 0.000050777 0.000091973 -0.000035650 0.000133065 0.000058013 -0.000161148 -0.000073242 -0.000107238 0.000058939 -0.000079880 0.000015054 0.000005636 -0.000018487 0.000009489 0.000319997 -0.000141089 -0.000021927 -0.000138521 0.000029145 -0.000087911 -0.000058772 0.000015563 0.000039297 -0.000052034 0.000038417 0.000051244 0.000007679 0.000038002 -0.000015193 -0.000003485 -0.000071903 -0.000119943 0.000123106 -0.000030220 0.000027859 0.000002829 -0.000016199 -0.000045436 0.000029009 0.000030969 -0.000038335 -0.000057234 0.000022130 0.000070606 0.000021115 -0.000001189 0.000027702 -0.000007070 0.000008202 -0.000019407 0.000017844 -0.000009606 0.000014950 -0.000012938 -0.000000708 0.000006446 0.000000870 -0.000001284 0.000013311 0.000005501 -0.000005741 -0.000003951 -0.000019358 -0.000034685 0.000046072 0.000013351 0.000011557 0.000008254 -0.000022604 -0.000008722 -0.000011339 0.000017505 0.000018687 -0.000027727 -0.000003775 0.000016151 -0.000012727 -0.000013222 -0.000000637 -0.000002184 0.000010368 -0.000025780 -0.000037696 -0.000000361 0.000019397 0.000047828 0.000008189 -0.000004690 -0.000031972 -0.000041223 -0.000044270 -0.000048555 0.000000785 168.10519999999997 AuxInfo=1/0/N:9,10,11,12,13,8,5,6,7,4,3,2,1/E:(1,2,3,4)(7,8)/rA:33OOOCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;s1s2;s4;s4;s1;s2s7;s5;s5;s6;s6;s3s7;s5;s6;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2160 CBGUSER 000010105 EM64L-G09RevD.01 17-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C10H20O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 168.10519999999997 0 1 AuxInfo=1/0/N:9,10,11,12,13,8,5,6,7,4,3,2,1/E:(1,2,3,4)(7,8)/rA:33OOOCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;s1s2;s4;s4;s1;s2s7;s5;s5;s6;s6;s3s7;s5;s6;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7009.inp" -scrdir="/scratch/" chk=000010105-Freq.chk nprocshared=12 mem=21GB #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 000010105 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 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000345 0.000086 0.053767 0.014666 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.167920e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 934.1459293542 170 392 170 52 52 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 33 33 33 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 0 168.10519999999997 AuxInfo=1/0/N:9,10,11,12,13,8,5,6,7,4,3,2,1/E:(1,2,3,4)(7,8)/rA:33OOOCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;s1s2;s4;s4;s1;s2s7;s5;s5;s6;s6;s3s7;s5;s6;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.374462 0.000000 2.869855 4.770091 0.000000 1.489164 1.491508 4.336821 0.000000 2.500274 2.454895 5.182025 1.555289 0.000000 2.459318 2.501713 5.091063 1.556077 2.624870 0.000000 1.489000 2.389259 2.470006 2.425055 3.399343 3.568359 0.000000 2.377917 1.475374 3.874033 2.411286 3.545314 3.395233 1.542311 0.000000 2.967542 2.931678 5.067125 2.569893 1.545424 3.984478 3.313814 3.635617 0.000000 3.085188 3.847747 5.498901 2.568541 1.548059 3.074124 4.323370 4.811999 2.536428 0.000000 2.950114 2.959829 4.960329 2.571047 3.984070 1.545384 3.670909 3.317171 5.139310 4.530070 0.000000 3.848606 3.088536 6.593632 2.567086 3.061421 1.548563 4.833202 4.322885 4.511950 3.537607 2.533449 0.000000 2.422136 3.718512 1.463975 3.661002 4.771110 4.430303 1.530145 2.599110 4.746601 5.449164 4.099721 5.849696 0.000000 3.420569 2.626666 6.187115 2.144323 1.107923 2.860729 4.203604 3.977785 2.157667 2.178762 4.246385 2.704187 5.626357 0.000000 2.630172 3.423823 5.052050 2.147507 2.872117 1.108172 3.997841 4.196687 4.263589 2.730935 2.161016 2.178890 4.696409 3.288967 0.000000 2.122760 2.895629 2.703245 2.959118 3.458406 4.336204 1.106754 2.207901 2.876802 4.380923 4.678401 5.493983 2.174464 4.302725 4.701948 0.000000 2.897731 2.132609 4.091775 2.973032 4.340606 3.489667 2.202136 1.108475 4.660549 5.504392 2.911296 4.424501 2.683083 4.710110 4.326176 3.093679 0.000000 3.306244 2.087533 4.465158 3.276799 4.119523 4.378592 2.219647 1.102438 3.865098 5.507602 4.349698 5.123902 3.203953 4.440070 5.217375 2.440404 1.809737 0.000000 2.711964 3.428227 4.285259 2.895833 2.197582 4.328466 2.984620 3.756784 1.105384 2.767807 5.356687 5.151304 4.226898 3.088106 4.440244 2.361266 4.768806 4.035191 0.000000 4.010767 3.888803 6.030921 3.521206 2.183658 4.797878 4.404442 4.691687 1.105289 2.790671 6.076637 5.095418 5.813681 2.468348 4.994403 3.877157 5.723032 4.823756 1.784494 0.000000 3.244353 2.545967 5.209400 2.786260 2.199815 4.271156 3.145562 3.120636 1.103350 3.507001 5.221934 4.733279 4.639141 2.523906 4.787367 2.663217 4.198379 3.077065 1.799996 1.786654 0.000000 2.740239 4.173149 4.724537 2.798046 2.191916 3.354117 4.019042 4.838001 2.847868 1.105450 4.609490 4.197683 4.924189 3.097270 2.817390 4.055719 5.500296 5.591548 2.632873 3.249931 3.841798 0.000000 4.042117 4.638386 6.292069 3.523363 2.187147 4.114843 5.146646 5.638341 2.707410 1.105178 5.602799 4.354568 6.326950 2.559718 3.794256 5.011998 6.425875 6.203359 2.988021 2.504436 3.746744 1.787838 0.000000 3.571194 4.217203 6.072508 2.885659 2.221648 2.796313 4.939969 5.285385 3.513843 1.104284 4.272093 3.016253 5.969990 2.513085 2.262948 5.192946 5.810183 6.082720 3.827253 3.765523 4.381926 1.790771 1.782619 0.000000 3.436171 2.689676 5.395360 2.885469 4.310514 2.194018 3.782650 2.983901 5.331530 5.153011 1.105228 2.763986 4.289624 4.406505 3.088368 4.779993 2.401169 3.869878 5.664777 6.278720 5.189340 5.350675 6.171769 4.982014 0.000000 3.910817 4.001483 5.764744 3.523263 4.799093 2.184104 4.729443 4.407931 6.079328 5.120939 1.105167 2.783042 5.013668 4.974390 2.476114 5.743149 3.911815 5.424190 6.309870 6.955948 6.235953 5.212717 6.180922 4.645679 1.785776 0.000000 2.578884 3.244605 4.032476 2.797522 4.286229 2.203242 3.166847 3.155363 5.243591 4.763851 1.103569 3.507242 3.240864 4.786130 2.528982 4.235186 2.684187 4.230567 5.237390 6.257599 5.340094 4.590795 5.861572 4.658015 1.799072 1.785795 0.000000 4.169285 2.735916 6.890637 2.787996 3.321119 2.191534 4.854768 4.019061 4.563973 4.178754 2.848911 1.105220 5.958119 2.767016 3.096329 5.486030 4.105412 4.652537 5.324102 5.153974 4.532763 4.893879 4.918768 3.859126 2.633065 3.246875 3.845558 0.000000 4.642685 4.039166 7.232818 3.522340 4.108114 2.187749 5.660893 5.143584 5.590098 4.367925 2.699595 1.105199 6.504062 3.771009 2.564548 6.419005 5.052222 5.990066 6.178458 6.162207 5.831164 4.954939 5.183429 3.648982 2.980843 2.490717 3.740052 1.788877 0.000000 4.214458 3.585962 7.042396 2.888536 2.789523 2.220730 5.304428 4.941973 4.261756 3.009823 3.510027 1.104032 6.441824 2.250649 2.507182 5.794103 5.236587 5.671610 4.980357 4.628053 4.643147 3.865199 3.628629 2.394828 3.823681 3.755558 4.382208 1.790752 1.782495 0.000000 2.663464 3.829176 2.134200 3.741753 5.078705 4.122451 2.166693 2.798942 5.358183 5.708202 3.445779 5.548213 1.111155 5.849867 4.398277 3.088781 2.462632 3.583213 4.969787 6.450697 5.275430 5.231448 6.690655 6.036102 3.655085 4.239251 2.471543 5.690351 6.042332 6.278156 0.000000 3.399965 4.276089 2.053195 4.515670 5.575329 5.368923 2.180990 2.929592 5.343143 6.384650 4.948062 6.709714 1.103746 6.375055 5.735951 2.527163 2.961196 3.188116 4.822732 6.384519 5.053798 5.894858 7.204423 6.968036 4.950606 5.872193 4.121603 6.683930 7.383803 7.329404 1.804766 0.000000 2.423720 4.633804 0.992220 3.904644 4.666682 4.544029 2.580034 4.022489 4.733571 4.760850 4.583315 6.061158 1.996608 5.708510 4.332401 2.881944 4.288794 4.766136 3.956863 5.659867 5.067887 3.911942 5.573555 5.273355 5.190430 5.322077 3.708987 6.494517 6.671581 6.433043 2.431589 2.869633 0.000000 C10H20O3 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 0 168.10519999999997 AuxInfo=1/0/N:9,10,11,12,13,8,5,6,7,4,3,2,1/E:(1,2,3,4)(7,8)/rA:33OOOCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;s1s2;s4;s4;s1;s2s7;s5;s5;s6;s6;s3s7;s5;s6;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9879265 0.6176360 0.5151382 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= 7021 NPrTT= 34786 LenC2= 6743 LenP2D= 22887. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 2.79D-03 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 168 168 168 168 168 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -617.599091153476 -617.682534694107 -0.083443540630 -617.902836682978 -0.220301988872 -617.911625812830 -0.008789129851 -617.915846363067 -0.004220550237 -617.915908573694 -0.000062210627 -617.915916051769 -0.000007478076 -617.916023439688 -0.000107387919 -617.916023807218 -0.000000367530 -617.916023799759 0.000000007459 -617.916023858568 -0.000000058809 -617.916023861821 -0.000000003253 -617.916023862078 -0.000000000256 -617.916023862110 -0.000000000032 -617.916023862113 -0.000000000003 -617.916023862 15 6.148254691034e+02 -3.310677433449e+03 1.143790011129e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=108249064. IVT= 108664 IEndB= 108664 NGot= 2818572288 MDV= 2712823245 LenX= 2712823245 LenY= 2712793904 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= 14535 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 2818571784 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=108149981. 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 6.14D-15 1.00D-09 XBig12= 1.06D+02 2.17D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 6.14D-15 1.00D-09 XBig12= 1.29D+01 4.17D-01. 99 vectors produced by pass 2 Test12= 6.14D-15 1.00D-09 XBig12= 2.75D-02 1.50D-02. 99 vectors produced by pass 3 Test12= 6.14D-15 1.00D-09 XBig12= 4.64D-06 1.54D-04. 44 vectors produced by pass 4 Test12= 6.14D-15 1.00D-09 XBig12= 3.32D-10 3.45D-06. 3 vectors produced by pass 5 Test12= 6.14D-15 1.00D-09 XBig12= 2.54D-14 1.83D-08. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 443 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 115.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 127.817 -0.807 114.772 5.724 -1.005 104.622 192.076 1.010 169.794 3.510 -5.627 181.498 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1463.400S 2017-04-17T04:28:49.000+02:00 -18.77339 -18.77019 -18.75711 -9.99947 -9.96090 -9.95619 -9.95045 -9.90526 -9.90388 -9.88198 -9.88180 -9.88025 -9.87778 -0.98269 -0.92741 -0.89544 -0.75131 -0.70549 -0.69780 -0.62542 -0.61407 -0.61051 -0.58369 -0.55076 -0.52384 -0.49013 -0.47885 -0.43891 -0.43476 -0.41587 -0.40501 -0.40366 -0.39444 -0.37961 -0.36886 -0.35406 -0.35253 -0.34088 -0.33277 -0.33214 -0.32226 -0.31601 -0.30748 -0.29766 -0.29377 -0.28944 -0.28563 -0.27808 -0.26732 -0.22488 -0.21914 -0.20589 0.02360 0.04252 0.07198 0.07495 0.08766 0.09051 0.10458 0.10883 0.11492 0.12500 0.12993 0.13191 0.13941 0.14250 0.14739 0.15035 0.15642 0.15899 0.16210 0.16633 0.16813 0.17840 0.18471 0.19028 0.19774 0.20764 0.21078 0.21576 0.22218 0.23169 0.23597 0.25133 0.25457 0.25796 0.27940 0.29443 0.30373 0.31905 0.32604 0.32978 0.34566 0.34903 0.35286 0.36368 0.37254 0.37757 0.38455 0.39211 0.39729 0.41563 0.41923 0.42640 0.43117 0.45950 0.47109 0.48365 0.49866 0.52835 0.54833 0.59199 0.60952 0.61635 0.65395 0.69990 0.73400 0.75988 0.78157 0.83689 0.84984 0.88854 0.90595 0.90757 0.91708 0.93452 0.95763 0.98746 0.99447 1.01360 1.01960 1.04632 1.05065 1.07712 1.08041 1.08593 1.09801 1.09964 1.11605 1.11920 1.14436 1.15120 1.17401 1.17876 1.20102 1.21543 1.22084 1.23886 1.26033 1.26470 1.32332 1.34140 1.42136 1.46179 1.65108 1.76077 1.85705 22.42434 22.47564 22.56655 22.58360 22.60185 22.62551 22.65173 22.65935 22.68649 22.68717 41.48405 41.56430 41.60285 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 O O O C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.335891 -0.286974 -0.436670 0.379430 -0.083094 -0.083097 -0.056047 -0.345231 -0.747025 -0.731760 -0.748251 -0.733041 -0.350854 0.228505 0.224879 0.241742 0.198195 0.227728 0.220125 0.216743 0.238166 0.231658 0.213437 0.220463 0.222245 0.219335 0.227425 0.237805 0.211530 0.220717 0.189597 0.213053 0.355158 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O O C C C C C C C C C C -0.335891 -0.286974 -0.081512 0.379430 0.145411 0.141782 0.185696 0.080692 -0.071992 -0.066202 -0.079247 -0.062988 0.051795 0.00000 -4.72092158e-01 -2.67926122e-01 3.03139548e-01 1.27817287e+02 -8.06677366e-01 1.14771545e+02 5.72417338e+00 -1.00496957e+00 1.04622118e+02 -10.4681 -0.0009 -0.0006 0.0002 7.6219 11.2245 62.8847 73.6618 95.6121 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 62.7829 73.4576 95.4653 105.9637 120.8378 176.0382 191.6306 221.3455 225.1227 241.0910 254.1469 267.0160 276.0572 289.7315 323.1205 365.9207 369.7040 400.5635 436.3241 445.5305 454.6478 474.7528 578.7756 591.3952 627.3722 717.2105 820.1106 854.1024 867.7977 890.3199 917.3687 926.2982 929.3102 953.3259 960.4677 963.5850 983.4065 1009.0948 1031.7585 1043.0105 1073.6708 1102.4804 1103.3849 1128.8629 1155.0469 1162.7948 1176.5800 1194.2903 1198.1139 1201.8410 1274.3031 1296.6110 1300.5915 1305.1393 1321.8902 1335.2811 1342.1597 1357.3021 1370.2389 1376.2442 1389.7519 1391.2161 1397.0801 1456.9576 1469.4278 1470.6509 1472.7754 1475.9253 1481.8009 1486.0355 1486.6880 1496.0565 1499.9905 2959.9763 2979.9231 2981.7851 2982.3147 2984.8588 2985.3353 2996.2332 3002.0552 3010.8269 3070.0468 3073.0847 3074.1679 3078.0157 3078.8138 3079.3750 3083.7231 3085.0012 3090.2785 3092.8824 3548.1320 4.7532 2.9791 3.3027 2.6909 2.8455 2.4494 2.1313 1.3908 1.3788 1.2049 1.5431 1.7747 1.5252 2.9954 2.5144 3.4081 2.7166 3.1427 2.5128 1.6864 2.1783 2.2462 2.9522 2.9577 3.2817 7.1330 3.2726 3.8902 2.4274 2.4786 1.1892 1.3949 1.2422 2.5475 1.9607 1.3783 4.1563 2.3733 2.5851 3.3410 2.2986 2.1582 2.0696 2.2342 2.1963 1.5139 1.6908 1.4484 1.9016 1.7822 1.3065 1.4975 1.3800 1.3011 1.3486 1.2215 1.4511 1.3456 1.2252 1.2176 1.3124 1.2061 1.2027 1.0866 1.0590 1.0500 1.0502 1.0542 1.0601 1.0511 1.0457 1.0570 1.0558 1.0672 1.0608 1.0386 1.0354 1.0365 1.0365 1.0826 1.0827 1.0829 1.0967 1.0996 1.0996 1.0992 1.0990 1.0997 1.0998 1.0996 1.0994 1.0997 1.0656 0.0110 0.0095 0.0177 0.0178 0.0245 0.0447 0.0461 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