Gaussian 09 GINC-KIMIK2072 CBGUSER 000138146 EM64L-G09RevD.01 11-Jul-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 152.1058 0 1 AuxInfo=1/0/N:11,12,9,10,7,8,5,6,4,3,2,1/E:(1,2)(3,4)(5,6)(7,8)/rA:30OOCCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:s1;s1;s3;s3;s3;s4;s4;s5;s6;s7s9;s8s10;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10901.inp" -scrdir="/scratch/" chk=000138146.chk nprocshared=4 mem=3GB #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 000138146 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 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 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 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 (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 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 2 3 30 4 5 6 7 8 13 9 14 15 10 16 17 11 18 19 12 20 21 11 22 23 12 24 25 26 27 28 29 1.45 1.4334 0.9724 1.5453 1.5377 1.5375 1.5359 1.5358 1.1001 1.531 1.0982 1.0957 1.5309 1.0957 1.0983 1.5279 1.0971 1.0967 1.528 1.0966 1.097 1.5264 1.096 1.0967 1.5263 1.0967 1.0962 1.0959 1.0971 1.097 1.0959 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 1 1 1 1 4 4 5 3 3 3 7 7 8 3 3 3 9 9 14 3 3 3 10 10 16 4 4 4 11 11 18 4 4 4 12 12 20 5 5 5 11 11 22 6 6 6 12 12 24 7 7 7 9 9 26 8 8 8 10 10 28 1 2 3 3 3 3 3 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 3 30 4 5 6 5 6 6 7 8 13 8 13 13 9 14 15 14 15 15 10 16 17 16 17 17 11 18 19 18 19 19 12 20 21 20 21 21 11 22 23 22 23 23 12 24 25 24 25 25 9 26 27 26 27 27 10 28 29 28 29 29 104.697 95.9255 108.883 108.1087 108.1237 110.187 110.1729 111.2871 111.29 111.2962 108.211 110.9669 107.4362 107.4448 111.8892 109.233 112.4139 108.4632 108.58 106.0268 111.8884 112.4997 109.1861 108.6709 108.4136 105.9381 111.1319 110.3981 109.898 109.4901 109.1041 106.7091 111.1291 109.9026 110.4044 109.0987 109.4777 106.7192 111.9589 109.44 109.7259 109.4273 109.4522 106.6947 111.9647 109.7923 109.427 109.4298 109.4175 106.6658 112.1284 109.6245 109.2547 109.6244 109.2417 106.8219 112.126 109.2516 109.6204 109.2416 109.6323 106.8239 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 2 2 2 1 1 1 5 5 5 6 6 6 1 1 1 4 4 4 6 6 6 1 1 1 4 4 4 5 5 5 3 3 3 8 8 8 13 13 13 3 3 3 7 7 7 13 13 13 3 3 3 14 14 14 15 15 15 3 3 3 16 16 16 17 17 17 4 4 4 18 18 18 19 19 19 4 4 4 20 20 20 21 21 21 5 5 5 22 22 22 23 23 23 6 6 6 24 24 24 25 25 25 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 2 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 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 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 30 4 5 6 7 8 13 7 8 13 7 8 13 9 14 15 9 14 15 9 14 15 10 16 17 10 16 17 10 16 17 11 18 19 11 18 19 11 18 19 12 20 21 12 20 21 12 20 21 11 22 23 11 22 23 11 22 23 12 24 25 12 24 25 12 24 25 9 26 27 9 26 27 9 26 27 10 28 29 10 28 29 10 28 29 7 26 27 7 26 27 7 26 27 8 28 29 8 28 29 8 28 29 -111.5912 -179.7075 -59.9999 60.5931 62.1735 -62.1652 179.9971 -56.2354 179.426 61.5882 -179.4077 56.2536 -61.5841 -63.7478 176.143 58.7428 55.1352 -64.9741 177.6258 177.6543 57.5451 -59.855 63.7304 -58.9424 -176.2542 -55.1535 -177.8262 64.862 -177.6807 59.6465 -57.6653 55.9887 -65.7036 176.8564 -179.487 58.8208 -58.6192 -62.3024 176.0054 58.5654 -55.9886 -176.8508 65.6903 179.4906 58.6284 -58.8305 62.3113 -58.5509 -176.0098 -53.9707 -175.4783 67.7665 66.5876 -54.92 -171.6752 -178.6215 59.871 -56.8843 53.9857 -67.7732 175.4758 178.8113 57.0524 -59.6987 -66.4809 171.7603 55.0092 -54.2931 -176.2924 66.9639 67.9273 -54.072 -170.8157 -175.6269 62.3738 -54.3699 54.2735 -66.9798 176.2783 175.6076 54.3544 -62.3876 -67.9445 170.8022 54.0603 53.3178 175.3171 -67.9468 174.8326 -63.168 53.5681 -68.5764 53.423 170.1591 -53.3071 67.9519 -175.3051 68.6596 -170.0814 -53.3384 -174.8026 -53.5437 63.1994 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 180 180 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 30 30 30 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= 5886 NPrTT= 29226 LenC2= 5726 LenP2D= 20139. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 1.11D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00305 0.00506 0.00517 0.00554 0.00585 0.00641 0.01340 0.01439 0.01637 0.02272 0.02472 0.03412 0.03717 0.03805 0.03868 0.04125 0.04212 0.04416 0.04825 0.04843 0.04866 0.05005 0.05058 0.05356 0.05477 0.05804 0.05858 0.06259 0.06946 0.07346 0.07928 0.08073 0.08110 0.08119 0.08142 0.08150 0.08176 0.08257 0.08474 0.08725 0.09453 0.10910 0.11057 0.12072 0.12119 0.13751 0.14915 0.15622 0.16365 0.17299 0.19869 0.20206 0.21821 0.24193 0.27288 0.27649 0.27774 0.28016 0.28830 0.29044 0.29165 0.29264 0.29525 0.30365 0.33577 0.33885 0.33946 0.33987 0.34008 0.34022 0.34024 0.34039 0.34056 0.34062 0.34091 0.34119 0.34131 0.34138 0.34182 0.34305 0.34484 0.36104 0.44516 0.54395 RFO step: Lambda=-1.15044775D-07. 1 2 3 0.00103165 0.00000306 0.00000000 0.00000314 0.00000009 0.00000009 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 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 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 2.90079 2.84182 1.88798 2.95568 2.92004 2.92157 2.92641 2.92641 2.10486 2.92061 2.09697 2.08956 2.92187 2.09122 2.09569 2.92376 2.09179 2.09459 2.92363 2.09403 2.09261 2.92296 2.09246 2.09126 2.92353 2.09548 2.09238 2.09227 2.09929 2.09857 2.09228 1.88827 1.73430 1.78372 1.91317 1.91804 1.93841 1.93776 1.96435 1.95089 1.95188 1.81929 1.97445 1.87842 1.87908 1.96148 1.88693 1.89789 1.91815 1.92403 1.87283 1.96536 1.89938 1.88627 1.93561 1.90983 1.86399 1.94866 1.90623 1.90118 1.91155 1.92416 1.87030 1.95072 1.90174 1.90650 1.92214 1.91331 1.86749 1.94626 1.91239 1.89808 1.92570 1.90907 1.87057 1.94349 1.91046 1.91494 1.90007 1.92682 1.86634 1.93967 1.92121 1.90645 1.92274 1.90848 1.86364 1.94065 1.90641 1.92319 1.90442 1.92357 1.86384 -2.05068 -3.10653 -1.04937 1.11814 1.11163 -1.12248 3.13554 -0.92743 3.12164 1.09648 -3.12714 0.92193 -1.10323 -1.02610 3.13701 1.10897 0.93196 -1.18811 3.06704 3.11683 0.99677 -1.03128 1.03083 -1.12267 -3.14071 -0.92961 -3.08312 1.18203 -3.11484 1.01484 -1.00320 0.95112 -1.16555 3.08021 -3.11006 1.05646 -0.98097 -1.03646 3.13006 1.09263 -0.94825 -3.07651 1.17215 3.11345 0.98519 -1.04934 1.04023 -1.08803 -3.12256 -0.95692 -3.09408 1.14966 1.14522 -0.99193 -3.03138 -3.07713 1.06890 -0.97055 0.95602 -1.14576 3.09448 3.08921 0.98744 -1.05550 -1.14211 3.03931 0.99636 -0.96577 -3.10082 1.14142 1.14781 -0.98724 -3.02819 -3.08157 1.06657 -0.97438 0.96560 -1.13713 3.10374 3.08210 0.97937 -1.06295 -1.15086 3.02960 0.98728 0.96314 3.09730 -1.14285 3.09263 -1.05639 0.98664 -1.13700 0.99716 3.04019 -0.96185 1.14205 -3.09977 1.14603 -3.03325 -0.99189 -3.09347 -0.98957 1.05180 0.00005 -0.00018 0.00007 0.00000 0.00005 0.00001 0.00002 0.00002 0.00002 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00002 0.00000 0.00002 0.00002 0.00000 0.00000 0.00002 -0.00001 -0.00004 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00028 -0.00011 -0.00009 -0.00020 -0.00008 -0.00002 0.00003 0.00006 -0.00007 0.00003 0.00006 0.00001 0.00010 0.00002 0.00001 0.00004 0.00002 0.00003 0.00006 0.00004 0.00002 0.00002 0.00005 0.00004 -0.00001 0.00002 0.00004 0.00001 0.00005 0.00004 0.00001 -0.00012 -0.00015 0.00001 -0.00001 0.00006 -0.00005 0.00012 -0.00012 0.00002 0.00002 0.00012 -0.00011 0.00002 -0.00005 -0.00001 -0.00003 0.00013 -0.00001 -0.00001 -0.00007 0.00000 0.00002 0.00002 -0.00017 0.00009 0.00004 0.00004 -0.00002 0.00002 0.00004 -0.00004 -0.00004 -0.00004 0.00006 0.00001 0.00001 0.00001 -0.00005 0.00000 -0.00011 0.00010 0.00002 0.00005 -0.00006 0.00013 -0.00003 -0.00014 0.00008 -0.00001 -0.00003 0.00005 -0.00005 0.00001 0.00000 0.00002 -0.00003 0.00002 -0.00002 -0.00001 0.00008 -0.00003 -0.00003 -0.00438 0.00064 0.00059 0.00047 -0.00022 -0.00010 -0.00012 -0.00019 -0.00007 -0.00009 -0.00009 0.00003 0.00001 0.00026 0.00030 0.00033 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-0.00023 -0.00017 -0.00014 -0.00020 -0.00002 -0.00003 0.00004 -0.00043 -0.00043 -0.00037 -0.00013 -0.00014 -0.00008 0.00036 0.00042 0.00042 0.00038 0.00043 0.00044 0.00044 0.00050 0.00050 -0.00021 -0.00031 -0.00030 -0.00035 -0.00045 -0.00044 -0.00018 -0.00028 -0.00027 -0.00019 -0.00028 -0.00026 -0.00012 -0.00021 -0.00019 -0.00004 -0.00013 -0.00011 0.00024 0.00030 0.00034 0.00005 0.00012 0.00015 0.00015 0.00022 0.00025 0.00050 -0.00053 -0.00002 -0.00016 0.00020 0.00001 0.00011 0.00011 -0.00001 0.00004 0.00002 -0.00001 0.00010 0.00000 -0.00001 0.00005 0.00000 0.00003 0.00006 0.00001 0.00003 -0.00002 0.00007 -0.00002 -0.00007 -0.00004 0.00008 0.00006 0.00000 0.00001 0.00006 -0.00030 -0.00071 -0.00004 0.00035 0.00006 -0.00024 -0.00004 -0.00007 0.00014 0.00005 0.00006 -0.00013 0.00001 -0.00013 0.00008 -0.00008 0.00011 -0.00012 0.00000 0.00000 0.00001 -0.00024 0.00006 -0.00026 0.00016 0.00029 0.00019 -0.00008 -0.00010 0.00003 -0.00011 0.00005 -0.00004 -0.00004 -0.00003 0.00000 0.00005 0.00007 -0.00001 -0.00001 -0.00005 -0.00005 0.00010 0.00001 0.00023 -0.00027 -0.00012 0.00016 -0.00003 0.00003 0.00012 -0.00014 0.00003 -0.00003 0.00002 0.00000 0.00006 -0.00002 -0.00009 0.00014 -0.00008 0.00000 -0.00742 0.00118 0.00104 0.00123 0.00022 0.00024 0.00033 -0.00006 -0.00004 0.00005 0.00024 0.00026 0.00036 0.00033 0.00048 0.00047 0.00035 0.00050 0.00048 0.00005 0.00020 0.00019 0.00004 0.00054 0.00029 0.00008 0.00058 0.00033 0.00049 0.00099 0.00074 -0.00030 -0.00041 -0.00037 -0.00022 -0.00033 -0.00030 -0.00045 -0.00056 -0.00053 -0.00016 -0.00010 -0.00015 -0.00028 -0.00023 -0.00028 -0.00013 -0.00008 -0.00013 -0.00016 -0.00009 -0.00007 -0.00029 -0.00022 -0.00020 -0.00036 -0.00029 -0.00027 -0.00036 -0.00052 -0.00033 -0.00086 -0.00102 -0.00083 -0.00056 -0.00072 -0.00053 0.00062 0.00068 0.00075 0.00067 0.00073 0.00080 0.00069 0.00075 0.00082 -0.00027 -0.00046 -0.00040 -0.00035 -0.00054 -0.00048 -0.00023 -0.00042 -0.00036 -0.00041 -0.00054 -0.00054 -0.00046 -0.00059 -0.00059 -0.00042 -0.00054 -0.00054 0.00044 0.00054 0.00057 0.00035 0.00045 0.00048 0.00045 0.00056 0.00058 2.90129 2.84129 1.88796 2.95552 2.92024 2.92158 2.92652 2.92652 2.10485 2.92065 2.09699 2.08955 2.92197 2.09121 2.09569 2.92381 2.09179 2.09461 2.92369 2.09404 2.09264 2.92294 2.09253 2.09124 2.92345 2.09544 2.09246 2.09233 2.09930 2.09859 2.09234 1.88797 1.73359 1.78368 1.91353 1.91810 1.93817 1.93772 1.96428 1.95103 1.95193 1.81935 1.97433 1.87843 1.87895 1.96156 1.88685 1.89800 1.91803 1.92404 1.87283 1.96537 1.89914 1.88634 1.93535 1.90999 1.86428 1.94885 1.90616 1.90108 1.91158 1.92405 1.87035 1.95068 1.90169 1.90646 1.92214 1.91335 1.86756 1.94625 1.91238 1.89804 1.92565 1.90917 1.87058 1.94373 1.91019 1.91481 1.90022 1.92678 1.86637 1.93979 1.92106 1.90648 1.92271 1.90850 1.86364 1.94071 1.90639 1.92310 1.90455 1.92349 1.86384 -2.05810 -3.10534 -1.04834 1.11937 1.11185 -1.12225 3.13587 -0.92749 3.12160 1.09653 -3.12690 0.92219 -1.10288 -1.02577 3.13750 1.10944 0.93231 -1.18761 3.06752 3.11689 0.99697 -1.03109 1.03087 -1.12213 -3.14041 -0.92954 -3.08254 1.18236 -3.11436 1.01582 -1.00246 0.95082 -1.16596 3.07983 -3.11028 1.05613 -0.98127 -1.03691 3.12950 1.09211 -0.94841 -3.07662 1.17200 3.11317 0.98496 -1.04961 1.04010 -1.08811 -3.12268 -0.95708 -3.09416 1.14959 1.14493 -0.99215 -3.03158 -3.07749 1.06861 -0.97081 0.95566 -1.14628 3.09416 3.08836 0.98642 -1.05633 -1.14267 3.03858 0.99583 -0.96514 -3.10013 1.14217 1.14848 -0.98650 -3.02739 -3.08087 1.06732 -0.97356 0.96533 -1.13759 3.10335 3.08175 0.97883 -1.06343 -1.15109 3.02918 0.98692 0.96273 3.09676 -1.14339 3.09217 -1.05698 0.98605 -1.13742 0.99662 3.03965 -0.96142 1.14258 -3.09921 1.14638 -3.03281 -0.99141 -3.09301 -0.98901 1.05238 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000179 0.000017 0.009906 0.001032 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.431568e-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 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 2 3 30 4 5 6 7 8 13 9 14 15 10 16 17 11 18 19 12 20 21 11 22 23 12 24 25 26 27 28 29 1.535 1.5038 0.9991 1.5641 1.5452 1.546 1.5486 1.5486 1.1138 1.5455 1.1097 1.1057 1.5462 1.1066 1.109 1.5472 1.1069 1.1084 1.5471 1.1081 1.1074 1.5468 1.1073 1.1066 1.5471 1.1089 1.1072 1.1072 1.1109 1.1105 1.1072 -DE/DX = 0.0001|-DE/DX = -0.0002|-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 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 2 1 1 1 1 4 4 5 3 3 3 7 7 8 3 3 3 9 9 14 3 3 3 10 10 16 4 4 4 11 11 18 4 4 4 12 12 20 5 5 5 11 11 22 6 6 6 12 12 24 7 7 7 9 9 26 8 8 8 10 10 28 1 2 3 3 3 3 3 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 3 30 4 5 6 5 6 6 7 8 13 8 13 13 9 14 15 14 15 15 10 16 17 16 17 17 11 18 19 18 19 19 12 20 21 20 21 21 11 22 23 22 23 23 12 24 25 24 25 25 9 26 27 26 27 27 10 28 29 28 29 29 108.1902 99.368 102.1994 109.6168 109.8957 111.0629 111.0256 112.5488 111.7775 111.8347 104.2374 113.1278 107.6254 107.6632 112.3845 108.1133 108.7409 109.9019 110.239 107.3054 112.607 108.8267 108.0754 110.9023 109.4252 106.7989 111.6502 109.219 108.9294 109.5238 110.2463 107.1602 111.7679 108.9614 109.2342 110.1303 109.6245 106.9992 111.5123 109.572 108.7521 110.3346 109.3816 107.1757 111.3538 109.4614 109.7177 108.8657 110.3984 106.9337 111.1346 110.077 109.2316 110.1651 109.3477 106.7786 111.1911 109.2291 110.1906 109.115 110.2125 106.7904 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 2 2 2 1 1 1 5 5 5 6 6 6 1 1 1 4 4 4 6 6 6 1 1 1 4 4 4 5 5 5 3 3 3 8 8 8 13 13 13 3 3 3 7 7 7 13 13 13 3 3 3 14 14 14 15 15 15 3 3 3 16 16 16 17 17 17 4 4 4 18 18 18 19 19 19 4 4 4 20 20 20 21 21 21 5 5 5 22 22 22 23 23 23 6 6 6 24 24 24 25 25 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 2 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 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 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 30 4 5 6 7 8 13 7 8 13 7 8 13 9 14 15 9 14 15 9 14 15 10 16 17 10 16 17 10 16 17 11 18 19 11 18 19 11 18 19 12 20 21 12 20 21 12 20 21 11 22 23 11 22 23 11 22 23 12 24 25 12 24 25 12 24 25 9 26 27 9 26 27 9 26 27 10 28 29 10 28 29 10 28 29 7 26 27 7 26 27 7 26 27 8 28 29 8 28 29 8 28 -117.4952 -177.9909 -60.1247 64.0645 63.6917 -64.3135 179.6532 -53.1379 178.8568 62.8235 -179.1721 52.8226 -63.2107 -58.7914 179.7375 63.5394 53.3975 -68.0736 175.7282 178.5815 57.1104 -59.0877 59.0624 -64.3243 -179.9492 -53.263 -176.6497 67.7253 -178.4674 58.1459 -57.4791 54.4949 -66.7813 176.4828 -178.1933 60.5305 -56.2054 -59.3847 179.3391 62.6032 -54.3305 -176.2712 67.1593 178.3877 56.447 -60.1225 59.6009 -62.3397 -178.9092 -54.8274 -177.2775 65.8709 65.6165 -56.8336 -173.6852 -176.3065 61.2435 -55.6082 54.7757 -65.6471 177.3009 176.9989 56.5762 -60.4759 -65.4379 174.1394 57.0873 -55.3344 -177.6637 65.3986 65.7648 -56.5645 -173.5022 -176.5608 61.11 -55.8277 55.3249 -65.1525 177.8314 176.5911 56.1137 -60.9025 -65.9392 173.5834 56.5673 55.1839 177.4621 -65.4807 177.1948 -60.5269 56.5302 -65.1453 57.133 174.1902 -55.1102 65.4345 -177.604 65.6626 -173.7927 -56.8312 -177.2427 -56.698 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 152.1058 AuxInfo=1/0/N:11,12,9,10,7,8,5,6,4,3,2,1/E:(1,2)(3,4)(5,6)(7,8)/rA:30OOCCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:s1;s1;s3;s3;s3;s4;s4;s5;s6;s7s9;s8s10;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.449998 0.000000 1.433433 2.282953 0.000000 2.424121 3.674616 1.545280 0.000000 2.406110 2.692267 1.537673 2.528292 0.000000 2.406210 2.699309 1.537519 2.527950 2.538702 0.000000 2.943520 4.245817 2.543721 1.535933 2.961570 3.898088 0.000000 2.943486 4.250100 2.543716 1.535812 3.898323 2.961452 2.531002 0.000000 2.947033 3.448964 2.542381 2.957133 1.530991 3.904927 2.534029 4.391718 0.000000 2.946932 3.459510 2.542167 2.956825 3.904883 1.530903 4.391580 2.534000 5.083104 0.000000 3.511029 4.467696 2.969775 2.526967 2.534085 4.387487 1.527878 3.889130 1.526406 5.293138 0.000000 3.510983 4.475794 2.969801 2.526928 4.387814 2.534002 3.889249 1.528003 5.293411 1.526290 5.053804 0.000000 3.361913 4.438695 2.158818 1.100053 2.755830 2.755432 2.140505 2.140513 3.299936 3.299685 2.753354 2.753481 0.000000 3.353960 3.648764 2.163993 2.797172 1.098154 2.751909 3.367124 4.205553 2.148203 4.167003 2.813820 4.538226 2.571799 0.000000 2.686072 2.347811 2.202263 3.501307 1.095739 2.817696 3.961065 4.733738 2.147934 4.254962 3.468384 5.044230 3.774686 1.752431 0.000000 2.689020 2.359288 2.203170 3.501714 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5.610285 1.110898 5.275879 2.595290 2.685572 3.853871 5.302849 4.498350 3.094422 2.496198 4.407502 4.815041 2.502875 3.094090 6.091204 6.496930 1.780470 0.000000 4.291079 5.356419 3.412287 2.843657 4.623077 2.835082 4.263846 2.181403 5.603891 2.179874 5.274074 1.110517 2.598270 4.491032 5.301310 3.849339 2.668461 4.816572 4.410218 2.495781 3.095365 6.488985 6.078765 3.088820 2.501367 6.258752 5.190569 0.000000 4.288457 5.331936 4.016313 3.521749 5.495551 3.515134 4.768248 2.191317 6.360462 2.191551 6.063722 1.107189 3.792978 5.680456 6.063781 4.364107 3.847955 4.946994 4.909407 2.539637 2.503759 7.376526 6.551213 2.494653 2.539401 6.937181 6.259657 1.780304 0.000000 1.963093 0.999076 3.001588 4.204030 3.745733 3.136592 4.858492 4.407300 4.471663 3.413380 5.356141 4.513864 5.038976 4.667041 3.404295 2.735858 4.206908 4.439386 5.840134 5.477541 3.937677 5.284064 3.981042 2.709427 4.084925 6.058366 6.097447 5.357848 5.048665 0.000000 1.2770029 0.8596468 0.6484973 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= 155 155 155 155 155 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 5886 NPrTT= 29226 LenC2= 5709 LenP2D= 20006. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 1.25D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 155 155 155 155 155 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -541.220729588629 -541.306084398701 -0.085354810072 -541.510183094960 -0.204098696259 -541.509725432926 0.000457662034 -541.513140242115 -0.003414809189 -541.513831581043 -0.000691338928 -541.513857860496 -0.000026279453 -541.514088280585 -0.000230420090 -541.514088526250 -0.000000245664 -541.514088558349 -0.000000032099 -541.514088596032 -0.000000037683 -541.514088601249 -0.000000005217 -541.514088601363 -0.000000000113 -541.514088601408 -0.000000000045 -541.514088601397 0.000000000011 -541.514088601 15 5.395865989696e+02 -2.895151824859e+03 9.981412404393e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016739. IVT= 93490 IEndB= 93490 NGot= 402653184 MDV= 327571314 LenX= 327571314 LenY= 327546537 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.10396539e-01 2.03294713e-01 -3.74438999e-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 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 0.007385214 0.038345561 0.033077085 0.012923026 -0.036883668 0.005583448 0.001603785 -0.000507267 -0.041929483 0.000033162 0.004938585 0.019132620 0.008230159 0.003473375 -0.006741177 -0.008458005 0.004922697 -0.007826475 0.002896520 -0.000575578 -0.001525717 -0.002801588 -0.000561038 -0.001973414 0.002395274 -0.001276458 0.000900485 -0.002581912 -0.000768039 -0.001863956 0.004326477 0.002030100 0.001737644 -0.004303327 0.002272845 0.002775152 0.000111597 -0.003013141 -0.007859822 -0.002240457 0.003500576 -0.006842431 -0.005314520 -0.005434822 0.001894550 0.005669318 -0.005752897 -0.000460125 0.001876559 0.002861529 -0.005891885 -0.001611417 -0.002946757 0.005914218 -0.002278102 0.007496459 0.000127393 0.002069069 0.007294204 0.000223709 0.001718964 -0.002733085 0.006202485 0.005940712 -0.003185096 -0.003655351 -0.000474438 -0.003075205 0.006150911 -0.000798631 -0.002660286 0.008142333 -0.006054211 -0.003296055 -0.003193525 0.006685198 0.002968320 0.002784633 0.000504838 0.003718404 -0.007824413 -0.000546696 0.003135964 -0.007718063 -0.006810521 0.002952084 0.002670161 -0.020096047 -0.017241310 0.007989010 0.041929483 0.009720686 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -541.530282887351 -541.530317662927 -0.000034775576 -541.530315425447 0.000002237481 -541.530318384753 -0.000002959307 -541.530665224231 -0.000346839478 -541.530665590025 -0.000000365794 -541.530665555469 0.000000034556 -541.530665696040 -0.000000140571 -541.530665722352 -0.000000026312 -541.530665722907 -0.000000000555 -541.530665722967 -0.000000000060 -541.530665722962 0.000000000005 -541.530665723 12 5.387192216791e+02 -2.867452554251e+03 9.849312615309e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016739. IVT= 93490 IEndB= 93490 NGot= 402653184 MDV= 327571314 LenX= 327571314 LenY= 327546537 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= 12246 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 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 -18.801650 -18.801314 -9.947251 -9.899143 -9.889178 -9.888135 -9.887664 -9.883670 -9.881763 -9.881633 -9.880304 -9.877940 -0.986515 -0.831965 -0.745160 -0.716060 -0.682950 -0.651774 -0.634840 -0.559295 -0.537598 -0.530562 -0.488804 -0.485373 -0.433755 -0.419141 -0.412834 -0.402576 -0.383227 -0.379708 -0.370712 -0.360690 -0.345529 -0.327437 -0.324809 -0.317978 -0.308390 -0.304882 -0.303865 -0.284044 -0.277936 -0.273513 -0.266507 -0.250284 -0.243509 -0.233914 -0.199261 -0.062006 0.045631 0.080203 0.090536 0.100814 0.113293 0.117081 0.120072 0.122637 0.140119 0.142847 0.144767 0.151796 0.162936 0.167027 0.182062 0.184199 0.188340 0.194196 0.195720 0.204424 0.206929 0.210292 0.221727 0.223246 0.231387 0.235131 0.241405 0.242460 0.259675 0.267152 0.284726 0.292107 0.307870 0.311358 0.337473 0.338416 0.359464 0.361766 0.364702 0.381127 0.383688 0.407273 0.424892 0.444625 0.451174 0.464322 0.470232 0.483646 0.493729 0.502151 0.524563 0.528356 0.555805 0.565086 0.591269 0.592644 0.624941 0.632966 0.722423 0.745968 0.758536 0.784809 0.806744 0.813889 0.852325 0.870909 0.891130 0.908727 0.926587 0.978136 0.992438 0.998517 1.015524 1.037488 1.055193 1.066887 1.089538 1.099421 1.114301 1.132836 1.133326 1.155310 1.184014 1.184524 1.195934 1.202783 1.203093 1.245600 1.256912 1.376623 1.419394 1.433733 1.450399 1.520570 1.601003 1.752699 22.445976 22.576799 22.602128 22.616236 22.643957 22.679390 22.689328 22.701093 22.702905 22.715115 41.416729 41.537207 29.119556 29.118057 15.959246 15.957531 15.958281 15.956338 15.958344 15.957360 15.956363 15.958445 15.957358 15.958009 2.567586 2.526530 1.664108 1.321228 1.428446 1.536623 1.433076 1.420263 1.376887 1.401107 1.377023 1.418231 1.743148 1.034332 1.170669 1.107314 1.348711 1.104966 1.144044 1.104172 1.525902 1.328661 1.396081 1.470372 1.471991 1.177838 1.293039 1.248450 1.252370 1.236025 1.174088 1.716390 1.473649 2.051838 2.499563 3.307690 1.380370 1.759395 1.062703 1.101167 1.258297 1.198527 1.190289 1.264224 1.010013 1.082513 1.101610 1.101883 1.090887 1.509809 1.510242 1.152504 1.177305 1.360394 1.463497 1.225460 1.287264 1.296513 1.141898 1.213272 1.699942 1.455786 1.246091 1.240639 1.454837 1.425196 1.341723 1.546762 1.488050 1.322995 1.756636 1.534797 1.810906 1.817017 1.587227 2.023060 2.076871 1.689887 1.734625 2.479350 2.406606 2.156791 2.060127 2.728070 2.078735 2.406355 1.975743 2.414185 2.134187 2.011394 2.162432 2.333520 2.225383 1.797447 2.283689 2.057653 2.426951 2.071059 2.316247 2.429624 3.001558 2.545460 2.482908 2.891924 2.957686 3.098911 3.046554 3.063174 3.007779 3.035179 3.100633 2.989696 2.748184 2.863006 2.705348 2.873691 2.692129 2.627889 2.709857 2.793963 2.762682 2.714803 2.707136 2.866306 2.902578 2.932739 2.831070 2.909453 3.030528 3.026928 4.596384 5.310231 57.422582 57.419792 57.415091 57.411801 57.409629 57.358898 57.369734 57.392738 57.396007 57.390344 105.853972 105.839617 5.387192216791D+02 PT1177S 2017-07-11T17:16:00.000+02:00 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 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 -0.243634 -0.336209 0.462030 -0.109236 -0.539024 -0.595874 -0.468380 -0.470275 -0.410445 -0.402124 -0.424076 -0.424115 0.226025 0.199730 0.243802 0.236879 0.216087 0.227001 0.195727 0.199764 0.224247 0.195941 0.229607 0.194774 0.204413 0.209140 0.192206 0.197393 0.210359 0.358268 0.00000 -9.88813 -9.88766 -9.88367 -9.88176 -9.88163 -9.88030 -9.87794 -0.98651 -0.83196 -0.74516 -0.71606 -0.68295 -0.65177 -0.63484 -0.55929 -0.53760 -0.53056 -0.48880 -0.48537 -0.43375 -0.41914 -0.41283 -0.40258 -0.38323 -0.37971 -0.37071 -0.36069 -0.34553 -0.32744 -0.32481 -0.31798 -0.30839 -0.30488 -0.30387 -0.28404 -0.27794 -0.27351 -0.26651 -0.25028 -0.24351 -0.23391 -0.19926 -0.06201 0.04563 0.08020 0.09054 0.10081 0.11329 0.11708 0.12007 0.12264 0.14012 0.14285 0.14477 0.15180 0.16294 0.16703 0.18206 0.18420 0.18834 0.19420 0.19572 0.20442 0.20693 0.21029 0.22173 0.22325 0.23139 0.23513 0.24140 0.24246 0.25967 0.26715 0.28473 0.29211 0.30787 0.31136 0.33747 0.33842 0.35946 0.36177 0.36470 0.38113 0.38369 0.40727 0.42489 0.44463 0.45117 0.46432 0.47023 0.48365 0.49373 0.50215 0.52456 0.52836 0.55580 0.56509 0.59127 0.59264 0.62494 0.63297 0.72242 0.74597 0.75854 0.78481 0.80674 0.81389 0.85233 0.87091 0.89113 0.90873 0.92659 0.97814 0.99244 0.99852 1.01552 1.03749 1.05519 1.06689 1.08954 1.09942 1.11430 1.13284 1.13333 1.15531 1.18401 1.18452 1.19593 1.20278 1.20309 1.24560 1.25691 1.37662 1.41939 1.43373 1.45040 1.52057 1.60100 1.75270 22.44598 22.57680 22.60213 22.61624 22.64396 22.67939 22.68933 22.70109 22.70291 22.71511 41.41673 41.53721 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 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0.50332 0.20408 0.33678 1.13271 0.85904 0.98337 0.94311 1.15445 0.81044 1.34043 0.38185 0.25281 0.50874 1.17454 0.81378 0.74563 0.51375 0.91109 0.86574 0.70917 -0.02210 -0.05194 -0.09676 1.17433 0.81403 0.72179 0.58404 0.87811 0.84113 0.89661 0.01363 0.03594 0.13553 1.17427 0.81416 0.72164 0.65223 0.85662 0.92529 0.88925 0.06960 0.21454 0.19108 1.17427 0.81416 0.72073 0.65324 0.85789 0.92007 0.89207 0.06907 0.22886 0.20727 1.17428 0.81419 0.72125 0.64394 0.85231 0.90716 0.90134 0.06951 0.18144 0.18369 1.17428 0.81419 0.72105 0.64440 0.85295 0.90828 0.89969 0.06975 0.18513 0.18180 1.17428 0.81424 0.72194 0.63137 0.87768 0.86323 0.91758 0.12406 0.08503 0.18417 1.17430 0.81423 0.72224 0.62630 0.88094 0.86495 0.90793 0.13156 0.09070 0.17279 1.17431 0.81424 0.72272 0.62642 0.88494 0.86674 0.89967 0.14526 0.09175 0.18177 1.17431 0.81424 0.72274 0.62714 0.88719 0.86259 0.90171 0.14460 0.08861 0.18496 0.51370 0.28652 0.51245 0.29164 0.51143 0.25748 0.51190 0.26169 0.51224 0.28286 0.51176 0.26551 0.51472 0.29818 0.51464 0.29425 0.51213 0.26913 0.51493 0.29517 0.51146 0.26117 0.51338 0.29435 0.51470 0.28855 0.51522 0.28089 0.51398 0.30089 0.51371 0.29686 0.51521 0.27976 0.48767 0.15620 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 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 -0.256373 -0.366947 0.437093 -0.095141 -0.508666 -0.537614 -0.449121 -0.451503 -0.393588 -0.385936 -0.407809 -0.408095 0.199778 0.195913 0.231090 0.226412 0.204908 0.222726 0.187098 0.191117 0.218741 0.189899 0.227375 0.192274 0.196747 0.203888 0.185132 0.189437 0.205034 0.356131 0.00000 -5.92334487e-01 1.91091010e-01 -3.69449377e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.5056 0.4857 -0.9390 1.8397 -72.7818 -73.4162 -73.5230 4.1691 -2.5394 -1.0135 0.4585 -0.1758 -0.2826 4.1691 -2.5394 -1.0135 1.3117 -12.0104 6.1212 -11.7311 -6.5731 4.7868 -4.1031 -5.8937 7.0037 7.6366 -1469.7504 -819.9758 -351.2590 -0.4642 -0.5439 31.9642 -24.7602 -7.6047 -19.7347 -382.4984 -299.3684 -189.2966 -2.2952 -20.7528 11.9880 0 -541.5306657 3.765E-9 4.208E-5 0.3408794,-0.1307376,-0.2101418,3.0996047,-1.8879611,-0.7535462 C01 [X(C10H18O2)] -0.5923345 0.191091 -0.3694494 @ -0.000048351 0.000127091 -0.000157154 0.000086496 -0.000069847 -0.000075142 -0.000009217 -0.000120847 0.000207311 0.000009177 -0.000032184 0.000028243 0.000040667 0.000007126 -0.000062467 -0.000022991 0.000019188 -0.000067242 0.000029420 0.000006246 0.000038044 -0.000030991 0.000025918 0.000044235 0.000012602 0.000010716 0.000015333 -0.000008377 0.000047982 0.000030008 -0.000011581 -0.000010510 -0.000029211 0.000013556 -0.000029510 -0.000030186 -0.000006035 0.000013964 -0.000010822 -0.000003983 0.000029699 0.000002089 -0.000010935 -0.000000633 -0.000005209 0.000012238 -0.000001805 0.000012335 0.000004494 0.000026727 0.000004640 -0.000005508 -0.000021403 0.000005994 -0.000006384 0.000000987 0.000000344 0.000009180 -0.000002833 0.000003144 0.000007464 -0.000024743 0.000009878 0.000017296 0.000007155 -0.000022249 -0.000013823 -0.000009107 -0.000018438 0.000013697 -0.000016847 -0.000015097 -0.000015659 0.000003454 -0.000026801 0.000010454 -0.000002266 0.000035128 0.000004394 0.000008157 0.000016316 -0.000002491 0.000015567 0.000014706 -0.000011868 -0.000002492 0.000032613 -0.000062938 -0.000004952 0.000019658 152.1058 AuxInfo=1/0/N:11,12,9,10,7,8,5,6,4,3,2,1/E:(1,2)(3,4)(5,6)(7,8)/rA:30OOCCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:s1;s1;s3;s3;s3;s4;s4;s5;s6;s7s9;s8s10;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000138146 EM64L-G09RevD.01 11-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C10H18O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 152.1058 0 1 AuxInfo=1/0/N:11,12,9,10,7,8,5,6,4,3,2,1/E:(1,2)(3,4)(5,6)(7,8)/rA:30OOCCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:s1;s1;s3;s3;s3;s4;s4;s5;s6;s7s9;s8s10;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11444.inp" -scrdir="/scratch/" chk=000138146-Freq.chk nprocshared=4 mem=3GB #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 000138146 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 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 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 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 (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| 0.000272 0.000061 0.009397 0.002067 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.390263e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 802.2714382857 156 360 156 47 47 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 30 30 30 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 0 152.1058 AuxInfo=1/0/N:11,12,9,10,7,8,5,6,4,3,2,1/E:(1,2)(3,4)(5,6)(7,8)/rA:30OOCCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:s1;s1;s3;s3;s3;s4;s4;s5;s6;s7s9;s8s10;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.535030 0.000000 1.503827 2.461516 0.000000 2.387868 3.777874 1.564080 0.000000 2.491881 2.896481 1.545216 2.563442 0.000000 2.496820 2.946435 1.546030 2.563536 2.571008 0.000000 2.896337 4.286738 2.577150 1.548590 2.986097 3.943927 0.000000 2.904503 4.323971 2.578021 1.548589 3.944063 2.983861 2.584598 0.000000 2.985547 3.541054 2.568120 2.992169 1.545520 3.949076 2.551862 4.448591 0.000000 2.999272 3.627021 2.572689 2.995726 3.951650 1.546189 4.450898 2.552915 5.140283 0.000000 3.524077 4.557763 3.006620 2.561218 2.556236 4.438726 1.547186 3.953496 1.546763 5.360909 0.000000 3.535450 4.624669 3.008571 2.562945 4.438595 2.554627 3.954672 1.547117 5.358613 1.547064 5.123085 0.000000 3.338765 4.571583 2.131646 1.113842 2.747904 2.751138 2.164102 2.164603 3.312566 3.319405 2.770417 2.774995 0.000000 3.441413 3.888013 2.164539 2.847274 1.109667 2.771498 3.409457 4.252877 2.188060 4.205179 2.849929 4.577288 2.572320 0.000000 2.750807 2.521036 2.169859 3.512755 1.105746 2.795667 3.980880 4.740477 2.189448 4.241011 3.514684 5.048424 3.757125 1.784381 0.000000 2.764959 2.588145 2.172337 3.514894 2.790051 1.106625 4.742187 3.986291 4.235649 2.199146 5.046484 3.520158 3.757012 3.090792 2.557966 0.000000 3.444082 3.926049 2.164257 2.843391 2.773799 1.108994 4.251634 3.399533 4.205273 2.181998 4.578483 2.838884 2.571502 2.511462 3.105313 1.778724 0.000000 2.576769 3.940092 2.867295 2.179901 3.404132 4.279890 1.106929 2.830661 2.838826 4.642309 2.182611 4.267296 3.082526 4.092944 4.216702 4.954368 4.826211 0.000000 3.889856 5.340337 3.527206 2.177235 3.986149 4.735042 1.108408 2.792625 3.514335 5.043465 2.193004 4.223987 2.498761 4.228551 5.026989 5.639805 4.920928 1.782655 0.000000 3.897068 5.370655 3.527723 2.177432 4.734922 3.983247 2.794897 1.108112 5.042052 3.513980 4.223914 2.191235 2.497855 4.922357 5.637933 5.030398 4.217007 3.142265 2.544640 0.000000 2.590065 3.986126 2.871973 2.180420 4.284508 3.405880 2.827817 1.107363 4.642742 2.843161 4.265909 2.184172 3.083364 4.831489 4.954682 4.230401 4.087714 2.622785 3.134278 1.780916 0.000000 4.001927 4.304724 3.518858 3.994993 2.182031 4.747108 3.514372 5.496672 1.107280 6.064162 2.192915 6.342132 4.127256 2.499882 2.531527 4.907253 4.859462 3.850401 4.358937 6.048265 5.742920 0.000000 2.670121 3.057315 2.848536 3.400537 2.170937 4.275221 2.831268 4.654978 1.106648 5.326634 2.180194 5.639697 4.004625 3.090987 2.482339 4.438130 4.775002 2.669642 3.847084 5.314883 4.582990 1.781698 0.000000 2.695702 3.172848 2.863442 3.407542 4.290851 2.182380 4.659838 2.830176 5.337529 1.108878 5.648486 2.175417 4.014305 4.787248 4.455208 2.511836 3.095359 4.584602 5.315567 3.843087 2.670989 6.312587 5.292326 0.000000 4.015367 4.399301 3.523626 3.999168 4.749765 2.184468 5.499746 3.515641 6.064514 1.107243 6.345248 2.193967 4.135642 4.858663 4.915196 2.539767 2.496641 5.742732 6.050865 4.358545 3.854396 6.915995 6.300771 1.780681 0.000000 4.272640 5.249744 4.012620 3.519540 3.515594 5.494132 2.189919 4.766662 2.190675 6.361177 1.107185 6.063211 3.789263 3.859046 4.354866 6.060585 5.681209 2.500278 2.541233 4.910248 4.943360 2.539158 2.502510 6.557045 7.378188 0.000000 4.285044 5.302654 3.415054 2.843821 2.841348 4.629040 2.181779 4.262549 2.182914 5.610285 1.110898 5.275879 2.595290 2.685572 3.853870 5.302849 4.498350 3.094421 2.496198 4.407502 4.815041 2.502875 3.094090 6.091204 6.496930 1.780470 0.000000 4.291079 5.356419 3.412286 2.843656 4.623077 2.835082 4.263845 2.181403 5.603890 2.179875 5.274073 1.110517 2.598270 4.491033 5.301309 3.849339 2.668462 4.816572 4.410217 2.495780 3.095365 6.488985 6.078764 3.088820 2.501367 6.258752 5.190569 0.000000 4.288458 5.331936 4.016313 3.521748 5.495551 3.515133 4.768248 2.191317 6.360461 2.191551 6.063722 1.107190 3.792978 5.680456 6.063781 4.364107 3.847956 4.946994 4.909407 2.539637 2.503759 7.376526 6.551213 2.494654 2.539400 6.937182 6.259657 1.780304 0.000000 1.963093 0.999076 3.001588 4.204029 3.745732 3.136591 4.858492 4.407299 4.471662 3.413379 5.356140 4.513864 5.038975 4.667041 3.404295 2.735858 4.206907 4.439385 5.840133 5.477541 3.937676 5.284064 3.981042 2.709427 4.084925 6.058366 6.097446 5.357847 5.048665 0.000000 C10H18O2 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 0 152.1058 AuxInfo=1/0/N:11,12,9,10,7,8,5,6,4,3,2,1/E:(1,2)(3,4)(5,6)(7,8)/rA:30OOCCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:s1;s1;s3;s3;s3;s4;s4;s5;s6;s7s9;s8s10;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2770030 0.8596470 0.6484974 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= 5886 NPrTT= 29226 LenC2= 5709 LenP2D= 20006. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 1.25D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 155 155 155 155 155 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -541.258978309028 -541.335608205338 -0.076629896310 -541.523042596221 -0.187434390883 -541.517890699047 0.005151897173 -541.529703490848 -0.011812791801 -541.530444127463 -0.000740636615 -541.530471110578 -0.000026983115 -541.530473501119 -0.000002390542 -541.530706857633 -0.000233356513 -541.530707270032 -0.000000412400 -541.530707245671 0.000000024361 -541.530707286592 -0.000000040920 -541.530707290060 -0.000000003468 -541.530707290819 -0.000000000759 -541.530707290817 0.000000000002 -541.530707290820 -0.000000000003 -541.530707291 16 5.387190780707e+02 -2.867452522934e+03 9.849312992867e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=77017003. IVT= 93754 IEndB= 93754 NGot= 402653184 MDV= 327571050 LenX= 327571050 LenY= 327546273 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= 12246 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 402652724 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=76931978. 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 5.51D-15 1.08D-09 XBig12= 1.20D+02 2.32D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 5.51D-15 1.08D-09 XBig12= 2.33D+01 8.13D-01. 90 vectors produced by pass 2 Test12= 5.51D-15 1.08D-09 XBig12= 3.27D-02 2.40D-02. 90 vectors produced by pass 3 Test12= 5.51D-15 1.08D-09 XBig12= 5.02D-06 1.83D-04. 39 vectors produced by pass 4 Test12= 5.51D-15 1.08D-09 XBig12= 5.07D-10 4.63D-06. 3 vectors produced by pass 5 Test12= 5.51D-15 1.08D-09 XBig12= 3.20D-14 1.53D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 402 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 109.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 119.665 -1.313 114.569 1.438 0.203 95.585 166.905 -0.448 195.750 2.387 -7.466 172.648 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1370.700S 2017-07-11T17:22:01.000+02:00 -18.80165 -18.80131 -9.94725 -9.89914 -9.88918 -9.88814 -9.88766 -9.88367 -9.88176 -9.88163 -9.88031 -9.87794 -0.98651 -0.83196 -0.74516 -0.71606 -0.68295 -0.65177 -0.63484 -0.55930 -0.53760 -0.53056 -0.48880 -0.48537 -0.43375 -0.41914 -0.41284 -0.40258 -0.38323 -0.37971 -0.37071 -0.36069 -0.34553 -0.32744 -0.32481 -0.31798 -0.30839 -0.30488 -0.30386 -0.28404 -0.27794 -0.27351 -0.26651 -0.25028 -0.24351 -0.23391 -0.19926 -0.06200 0.04563 0.08020 0.09053 0.10081 0.11329 0.11708 0.12007 0.12264 0.14011 0.14284 0.14477 0.15179 0.16294 0.16703 0.18206 0.18420 0.18834 0.19420 0.19572 0.20442 0.20693 0.21029 0.22172 0.22325 0.23139 0.23513 0.24140 0.24246 0.25967 0.26715 0.28472 0.29211 0.30787 0.31136 0.33747 0.33840 0.35947 0.36177 0.36471 0.38113 0.38369 0.40727 0.42489 0.44462 0.45117 0.46432 0.47023 0.48365 0.49374 0.50216 0.52456 0.52835 0.55579 0.56507 0.59127 0.59265 0.62494 0.63296 0.72242 0.74596 0.75854 0.78479 0.80674 0.81388 0.85232 0.87090 0.89113 0.90873 0.92659 0.97814 0.99244 0.99852 1.01553 1.03749 1.05519 1.06690 1.08954 1.09941 1.11430 1.13284 1.13333 1.15531 1.18402 1.18452 1.19593 1.20278 1.20309 1.24560 1.25691 1.37661 1.41939 1.43373 1.45040 1.52057 1.60100 1.75269 22.44597 22.57680 22.60213 22.61623 22.64396 22.67939 22.68933 22.70109 22.70290 22.71512 41.41673 41.53721 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 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 -0.256370 -0.366930 0.437001 -0.095207 -0.508684 -0.537626 -0.449147 -0.451522 -0.393539 -0.385880 -0.407841 -0.408150 0.199840 0.195943 0.231096 0.226414 0.204934 0.222739 0.187109 0.191129 0.218752 0.189893 0.227370 0.192267 0.196742 0.203892 0.185148 0.189456 0.205041 0.356129 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O C C C C C C C C C C -0.256370 -0.010800 0.437001 0.104633 -0.081645 -0.106279 -0.039299 -0.041641 0.023724 0.003129 -0.018802 -0.013654 0.00000 -5.90874171e-01 -2.09651374e-01 3.61607921e-01 1.19665200e+02 -1.31288365e+00 1.14568710e+02 1.43765195e+00 2.03143845e-01 9.55847039e+01 -9.3097 -0.0006 -0.0002 0.0003 22.8775 25.6944 80.9212 126.3825 139.0409 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 80.8670 126.3784 139.0238 162.6253 174.9449 206.6620 277.4586 297.7948 302.9336 312.7827 339.5438 401.2201 409.9422 448.9089 499.0962 499.3931 540.5889 585.9799 680.8104 745.6920 797.1900 821.7060 834.6438 840.5555 860.1712 879.0713 880.1466 902.8707 933.3218 984.8229 985.2400 1012.3222 1034.0124 1059.5029 1090.5434 1100.9544 1128.6322 1130.1126 1140.2715 1144.0758 1155.0624 1160.6356 1225.3412 1231.1351 1244.8273 1259.7391 1267.6714 1284.7728 1293.9685 1322.8194 1331.7145 1333.9200 1336.8111 1341.5468 1346.7397 1347.6364 1350.1498 1358.8701 1449.4033 1457.0242 1460.0199 1461.1626 1467.5062 1469.5819 1473.6297 1477.7035 2932.3406 2958.0242 2961.2603 2970.8020 2974.9694 2976.1680 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1.7843 1.0508 1.1995 1.2821 1.1504 1.2713 1.1726 1.4587 1.5486 1.5146 1.3953 1.5798 1.5198 1.6442 1.6835 1.5755 1.5860 1.3432 1.3610 1.3622 1.3673 1.3757 1.3765 1.3986 1.4040 5.4781 5.4833 5.4942 5.5289 5.5403 5.5365 5.5603 5.5549 5.5971 5.9095 5.9138 5.9481 5.9887 5.9931 6.0115 6.0194 6.0620 7.6207 8.5859 1.2416 3.3363 56.8835 70.1840 11.0331 1.4570 5.9592 0.8958 2.5256 0.0850 0.1233 0.4046 2.2359 1.5773 3.3975 2.5875 0.9038 1.2442 0.7315 2.2083 12.9536 5.5611 12.1626 9.2425 6.7721 0.6778 0.1281 11.9958 3.0525 8.6683 5.9972 0.1221 1.4054 0.0437 0.3688 1.8788 1.2329 4.5177 2.6008 6.4479 2.8619 38.0457 3.4564 0.2778 0.9318 14.8285 1.3252 1.0086 1.5706 4.3076 0.3234 0.0093 0.6516 2.8447 0.3997 2.0097 1.3904 0.3249 4.8296 6.6813 20.1552 1.4051 25.9149 12.9126 2.2569 13.0378 38.7513 38.4581 9.1905 32.6549 1.4973 34.3934 97.6384 40.9796 81.5345 38.5078 54.2870 8.9179 16.4576 64.0406 35.3010 87.9707 8.7849 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 -0.02 0.00 0.00 0.36 0.00 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