Gaussian 09 GINC-KIMIK2031 CBGUSER 000284611 EM64L-G09RevD.01 29-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 244.15809999999988 0 1 AuxInfo=1/0/N:15,19,17,16,12,11,10,9,18,8,14,13,6,5,7,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,16.1,17.1,18.1/rA:33OO1O1O1CCCCC3C3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHH/rB:;;;;s5;s1s5;s6;s8;s7s9;s7;s8s11;s2s5;s3s6;s9;s13;s14s16;s1s4;s18;s5;s6;s8;s10;s11;s12;s15;s15;s15;s16;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-485.inp" -scrdir="/scratch/" chk=000284611.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000284611 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 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 2 3 4 5 5 5 5 6 6 6 7 7 8 8 8 9 9 10 11 11 12 13 14 15 15 15 16 16 17 18 19 19 19 7 18 13 14 18 6 7 13 20 8 14 21 10 11 9 12 22 10 15 23 12 24 25 16 17 26 27 28 17 29 30 19 31 32 33 1.4385 1.3868 1.2077 1.2102 1.2031 1.5516 1.5774 1.5239 1.1217 1.5736 1.5279 1.1195 1.5158 1.5253 1.5334 1.523 1.1073 1.3458 1.4792 1.0759 1.3405 1.0784 1.0784 1.4959 1.4921 1.0998 1.1002 1.102 1.3321 1.0917 1.0923 1.4877 1.1014 1.1051 1.1013 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 7 6 6 6 7 7 13 5 5 5 8 8 14 1 1 1 5 5 10 6 6 6 9 9 12 8 8 10 7 7 9 7 7 12 8 8 11 2 2 5 3 3 6 9 9 9 26 26 27 13 13 17 14 14 16 1 1 4 18 18 18 31 31 32 1 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 18 7 13 20 13 20 20 8 14 21 14 21 21 5 10 11 10 11 11 9 12 22 12 22 22 10 15 15 9 23 23 12 24 24 11 25 25 5 16 16 6 17 17 26 27 28 27 28 28 17 29 29 16 30 30 4 19 19 31 32 33 32 33 33 122.0712 107.16 114.9526 109.0766 111.7556 106.9887 106.6217 109.617 115.8883 108.3645 107.5259 107.8059 107.3557 104.9071 113.5677 114.6757 109.0788 105.9168 108.2626 106.6084 106.3263 110.6626 106.8475 113.167 112.7916 113.5892 119.1105 127.2989 112.7953 119.5138 127.6732 112.4877 119.4755 128.0239 114.1415 119.0845 126.7734 122.1063 121.2871 116.5529 120.7047 121.61 117.6656 112.494 111.9719 111.022 107.2694 106.7492 107.0141 120.5312 115.5589 123.8691 121.2089 115.2322 123.5541 122.6874 107.1887 130.1223 110.8454 112.3499 110.8481 107.6247 107.3317 107.6276 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 18 7 7 7 7 7 13 13 13 20 20 20 6 6 6 13 13 13 20 20 20 6 6 7 7 20 20 5 5 5 14 14 14 21 21 21 5 5 8 8 21 21 1 1 5 5 11 11 1 1 5 5 10 10 6 6 12 12 22 22 6 6 9 9 22 22 8 8 15 15 8 8 8 10 10 10 7 7 24 24 2 2 5 5 3 3 6 6 13 13 29 29 1 1 1 4 4 4 1 1 1 1 1 5 5 5 5 5 5 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 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 18 18 18 18 18 18 7 7 7 18 18 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 13 13 13 13 13 13 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 10 10 10 10 10 10 11 11 11 11 11 11 9 9 9 9 9 9 12 12 12 12 12 12 10 10 10 10 15 15 15 15 15 15 12 12 12 12 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 19 19 5 10 11 4 19 8 14 21 8 14 21 8 14 21 1 10 11 1 10 11 1 10 11 2 16 2 16 2 16 9 12 22 9 12 22 9 12 22 3 17 3 17 3 17 9 23 9 23 9 23 12 24 12 24 12 24 10 15 10 15 10 15 11 25 11 25 11 25 7 23 7 23 26 27 28 26 27 28 8 25 8 25 17 29 17 29 16 30 16 30 14 30 14 30 31 32 33 31 32 33 171.4343 -69.5427 55.6733 -2.133 178.2948 3.3044 -118.5883 120.7157 128.1616 6.2688 -114.4271 -112.1854 125.9219 5.2259 177.4163 55.4189 -60.9046 50.6458 -71.3516 172.3249 -65.7113 172.2914 55.9679 144.2728 -33.0938 -93.3113 89.3222 23.2684 -154.0982 -58.8108 54.925 177.7364 67.9618 -178.3023 -55.491 -176.5713 -62.8354 59.9759 -159.1115 22.4767 77.8905 -100.5212 -37.8739 143.7144 -177.6218 3.7942 -61.0161 120.3999 53.8 -124.784 177.2844 -3.9185 62.1079 -119.0951 -54.7664 124.0306 59.0863 -120.5067 -54.2935 126.1135 -179.0324 1.3747 -60.1108 120.1558 53.4611 -126.2724 178.4285 -1.3049 1.0252 179.4682 -179.4219 -0.9788 174.8375 53.9373 -65.6054 -4.6936 -125.5937 114.8635 0.2945 -179.9963 -178.376 1.3332 -144.7519 33.0125 32.6379 -149.5978 155.5129 -23.7195 -26.0906 154.677 -2.1343 177.0324 -179.7052 -0.5385 121.4256 0.971 -119.4892 -58.1035 -178.5581 60.9816 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 198 198 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= 10153 NPrTT= 52444 LenC2= 9428 LenP2D= 31739. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 6.24D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00157 0.00488 0.00844 0.01016 0.01064 0.01091 0.01196 0.01252 0.01515 0.01579 0.01668 0.01752 0.01902 0.02140 0.02286 0.02900 0.03071 0.03282 0.03462 0.04125 0.04282 0.04558 0.04936 0.05178 0.05597 0.06275 0.06479 0.07246 0.07377 0.07461 0.07596 0.07649 0.08394 0.09242 0.09654 0.10661 0.11697 0.14742 0.15786 0.15917 0.15960 0.15987 0.16000 0.16003 0.16010 0.16018 0.16085 0.16200 0.16510 0.19585 0.20096 0.21618 0.22552 0.22828 0.24365 0.24646 0.25001 0.25067 0.25141 0.25326 0.25601 0.27137 0.27546 0.28529 0.29042 0.29775 0.30000 0.31404 0.31590 0.31994 0.32435 0.32959 0.33142 0.33465 0.33538 0.33554 0.33668 0.33714 0.34006 0.34542 0.34616 0.34937 0.36222 0.36321 0.36587 0.39191 0.47715 0.48050 0.53908 0.56130 0.84488 1.00404 1.02745 RFO step: Lambda=-1.79133988D-07. 1 2 0.00088032 0.00000097 0.00000311 0.00000304 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 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 2.78389 2.65952 2.39103 2.39831 2.36118 2.94774 3.05358 2.89333 2.08619 3.04095 2.90195 2.08985 2.87583 2.88936 2.90773 2.88087 2.07929 2.56846 2.84636 2.06494 2.56252 2.06464 2.06593 2.80845 2.80161 2.08539 2.09266 2.09318 2.58408 2.07313 2.07334 2.85874 2.08603 2.07700 2.08639 2.07385 1.86425 2.02692 1.92627 1.95825 1.83507 1.84438 1.90417 2.03985 1.91171 1.86561 1.87226 1.86313 1.85296 1.98861 1.98793 1.89611 1.80652 1.91913 1.82795 1.85835 1.89774 1.91314 1.96836 1.98793 1.96221 2.10299 2.21789 1.98874 2.10192 2.19235 1.97015 2.10181 2.21040 1.98515 2.11990 2.17798 2.11927 2.08998 2.07342 2.09551 2.09540 2.09216 1.94990 1.94225 1.92934 1.89470 1.88468 1.85972 2.12851 2.02252 2.12793 2.13387 2.01884 2.12957 2.15768 1.91836 2.20715 1.90930 1.93984 1.90791 1.91832 1.87045 1.91667 3.05815 -1.13895 1.08189 -0.01072 3.13039 0.15164 -1.96627 2.19623 2.35091 0.23300 -1.88768 -1.83423 2.33105 0.21036 3.04549 0.89992 -1.13931 0.80557 -1.33999 2.90396 -1.19068 2.94694 0.90771 2.69210 -0.41506 -1.44006 1.73597 0.55049 -2.55667 -1.12142 0.90470 3.05357 1.09929 3.12540 -1.00892 3.09235 -1.16472 0.98414 -3.12055 0.03731 1.02461 -2.10071 -0.97462 2.18325 -3.13678 0.02331 -1.07528 2.08481 0.89042 -2.23268 3.10048 -0.00017 1.09663 -2.00403 -0.92635 2.25618 1.05408 -2.07372 -0.93373 2.22166 3.11484 -0.01296 -1.06772 2.05546 0.90040 -2.25960 3.12410 -0.03590 0.03618 -3.12503 -3.12031 0.00167 3.10180 0.98081 -1.08213 -0.02381 -2.14480 2.07545 0.02503 -3.09744 3.12263 0.00015 -2.77687 0.26776 0.33088 -2.90768 3.01121 -0.08551 -0.14665 3.03981 -0.03979 3.05411 -3.07857 0.01532 2.13009 0.00859 -2.10992 -1.01201 -3.13351 1.03118 0.00009 0.00002 0.00006 0.00003 0.00000 0.00006 -0.00007 0.00001 0.00000 -0.00010 -0.00002 0.00000 -0.00004 0.00005 0.00000 0.00003 0.00001 0.00001 -0.00001 0.00000 -0.00003 -0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00004 0.00004 0.00002 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00002 -0.00002 0.00001 0.00000 -0.00001 -0.00004 0.00002 0.00002 -0.00002 0.00000 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00003 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00003 0.00004 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00004 0.00000 -0.00001 -0.00003 0.00002 0.00001 -0.00003 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00003 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00002 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00008 0.00012 0.00001 0.00001 0.00007 0.00011 -0.00008 0.00007 0.00002 -0.00012 0.00010 0.00000 -0.00007 0.00007 0.00001 0.00014 0.00001 0.00000 -0.00002 0.00000 -0.00007 -0.00003 -0.00003 0.00001 0.00008 -0.00001 -0.00001 -0.00002 -0.00002 -0.00004 -0.00002 -0.00007 0.00000 0.00000 -0.00003 -0.00007 0.00001 -0.00009 -0.00006 0.00006 0.00017 -0.00007 -0.00006 -0.00014 -0.00012 0.00038 0.00003 -0.00007 -0.00007 -0.00023 0.00019 0.00027 0.00000 -0.00012 0.00038 -0.00014 0.00021 -0.00014 -0.00010 -0.00016 -0.00006 0.00000 0.00006 0.00001 -0.00004 0.00003 -0.00011 0.00013 -0.00002 0.00005 0.00005 -0.00011 -0.00011 0.00002 0.00010 0.00002 -0.00009 0.00005 0.00003 -0.00007 -0.00004 0.00002 0.00002 0.00003 -0.00019 0.00028 -0.00009 -0.00006 0.00015 -0.00009 0.00004 -0.00005 0.00001 -0.00010 0.00003 -0.00009 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-0.00006 0.00012 0.00002 -0.00001 -0.00001 0.00000 0.00002 -0.00004 0.00002 -0.00011 -0.00003 -0.00001 0.00000 0.00001 0.00008 -0.00003 -0.00002 -0.00002 0.00004 -0.00002 -0.00001 0.00005 -0.00012 -0.00010 0.00013 -0.00001 0.00013 0.00002 0.00010 -0.00012 0.00011 -0.00015 -0.00002 0.00008 -0.00001 -0.00032 0.00035 -0.00009 -0.00009 0.00015 -0.00004 -0.00013 0.00012 0.00008 0.00004 -0.00009 -0.00001 -0.00007 0.00007 0.00005 -0.00009 0.00004 -0.00006 0.00015 -0.00010 0.00003 0.00000 -0.00002 -0.00011 0.00017 -0.00005 -0.00012 0.00011 0.00002 0.00003 0.00003 0.00000 -0.00005 -0.00002 0.00002 -0.00012 0.00013 -0.00004 0.00005 -0.00007 0.00000 -0.00003 0.00001 0.00002 0.00001 0.00001 0.00009 -0.00015 -0.00005 0.00009 -0.00070 -0.00101 -0.00077 0.00064 0.00072 0.00036 0.00056 0.00046 0.00016 0.00036 0.00026 0.00021 0.00041 0.00031 -0.00063 -0.00019 -0.00028 -0.00039 0.00005 -0.00004 -0.00048 -0.00004 -0.00012 -0.00049 -0.00089 -0.00076 -0.00115 -0.00061 -0.00100 -0.00020 -0.00018 -0.00029 -0.00038 -0.00036 -0.00047 -0.00037 -0.00035 -0.00046 0.00040 0.00036 0.00047 0.00042 0.00052 0.00048 -0.00013 0.00023 -0.00040 -0.00005 -0.00048 -0.00012 -0.00008 0.00019 -0.00018 0.00009 -0.00010 0.00017 -0.00038 -0.00009 -0.00026 0.00003 -0.00024 0.00005 -0.00029 0.00000 -0.00035 -0.00007 -0.00030 -0.00001 0.00059 0.00021 0.00028 -0.00010 -0.00082 -0.00080 -0.00083 -0.00049 -0.00046 -0.00050 0.00043 0.00013 0.00015 -0.00015 0.00028 -0.00004 0.00066 0.00034 -0.00069 -0.00021 -0.00065 -0.00017 0.00013 -0.00038 0.00046 -0.00004 -0.00137 -0.00120 -0.00138 -0.00128 -0.00111 -0.00129 0.00033 0.00014 0.00008 0.00004 0.00005 0.00047 -0.00045 0.00008 -0.00001 -0.00072 -0.00004 -0.00002 -0.00015 0.00023 -0.00005 0.00026 0.00004 0.00000 -0.00003 -0.00001 -0.00005 -0.00007 -0.00001 -0.00010 0.00005 -0.00002 -0.00001 -0.00001 0.00005 -0.00007 -0.00004 -0.00008 0.00004 -0.00002 -0.00004 -0.00003 -0.00011 -0.00019 0.00007 0.00004 0.00030 -0.00005 0.00005 -0.00025 -0.00001 0.00022 0.00001 0.00000 -0.00009 -0.00055 0.00054 0.00018 -0.00008 0.00003 0.00034 -0.00027 0.00033 -0.00006 -0.00005 -0.00025 -0.00007 -0.00006 0.00013 0.00006 -0.00013 0.00007 -0.00017 0.00028 -0.00012 0.00009 0.00005 -0.00013 -0.00022 0.00018 0.00005 -0.00011 0.00001 0.00009 0.00006 -0.00004 -0.00004 -0.00003 0.00000 0.00004 -0.00031 0.00041 -0.00013 0.00000 0.00007 -0.00010 0.00001 -0.00004 0.00003 -0.00009 0.00004 0.00000 -0.00013 -0.00003 0.00021 -0.00129 -0.00144 -0.00141 0.00130 0.00167 0.00002 -0.00014 0.00005 -0.00016 -0.00032 -0.00013 -0.00031 -0.00047 -0.00028 -0.00071 -0.00010 -0.00017 -0.00041 0.00020 0.00012 -0.00054 0.00007 0.00000 -0.00070 -0.00135 -0.00098 -0.00162 -0.00063 -0.00128 0.00016 0.00014 -0.00014 0.00003 0.00000 -0.00027 0.00014 0.00012 -0.00016 0.00123 0.00189 0.00117 0.00183 0.00105 0.00171 0.00019 0.00034 -0.00013 0.00002 -0.00012 0.00003 0.00004 0.00036 -0.00006 0.00026 -0.00024 0.00008 -0.00039 -0.00028 -0.00024 -0.00012 0.00019 0.00030 -0.00040 -0.00026 -0.00016 -0.00003 -0.00048 -0.00034 0.00038 0.00022 0.00025 0.00010 -0.00109 -0.00107 -0.00107 -0.00095 -0.00093 -0.00094 0.00033 0.00019 0.00001 -0.00014 0.00078 0.00047 0.00141 0.00110 -0.00134 -0.00068 -0.00200 -0.00134 0.00032 -0.00038 0.00061 -0.00009 -0.00174 -0.00154 -0.00183 -0.00136 -0.00116 -0.00145 2.78422 2.65967 2.39111 2.39835 2.36124 2.94821 3.05313 2.89341 2.08617 3.04024 2.90191 2.08982 2.87568 2.88960 2.90768 2.88113 2.07933 2.56845 2.84633 2.06494 2.56246 2.06457 2.06592 2.80835 2.80166 2.08536 2.09265 2.09317 2.58413 2.07306 2.07330 2.85866 2.08607 2.07699 2.08635 2.07382 1.86414 2.02673 1.92634 1.95829 1.83537 1.84432 1.90422 2.03960 1.91170 1.86584 1.87227 1.86313 1.85287 1.98806 1.98848 1.89630 1.80644 1.91916 1.82829 1.85808 1.89807 1.91308 1.96831 1.98768 1.96214 2.10292 2.21802 1.98881 2.10179 2.19242 1.96998 2.10209 2.21027 1.98524 2.11994 2.17785 2.11905 2.09016 2.07348 2.09540 2.09541 2.09226 1.94996 1.94222 1.92930 1.89467 1.88467 1.85976 2.12820 2.02293 2.12780 2.13387 2.01891 2.12948 2.15769 1.91832 2.20718 1.90921 1.93988 1.90791 1.91819 1.87042 1.91688 3.05686 -1.14039 1.08048 -0.00942 3.13206 0.15166 -1.96641 2.19628 2.35075 0.23269 -1.88781 -1.83454 2.33058 0.21008 3.04478 0.89982 -1.13948 0.80516 -1.33979 2.90409 -1.19122 2.94701 0.90771 2.69140 -0.41641 -1.44104 1.73435 0.54986 -2.55794 -1.12125 0.90483 3.05343 1.09932 3.12540 -1.00919 3.09249 -1.16461 0.98399 -3.11932 0.03920 1.02578 -2.09888 -0.97357 2.18496 -3.13658 0.02365 -1.07541 2.08482 0.89031 -2.23265 3.10052 0.00019 1.09657 -2.00377 -0.92659 2.25626 1.05369 -2.07399 -0.93396 2.22154 3.11503 -0.01265 -1.06812 2.05520 0.90024 -2.25963 3.12362 -0.03624 0.03656 -3.12480 -3.12006 0.00176 3.10071 0.97974 -1.08320 -0.02477 -2.14574 2.07451 0.02537 -3.09725 3.12263 0.00001 -2.77608 0.26823 0.33229 -2.90658 3.00987 -0.08619 -0.14865 3.03847 -0.03947 3.05372 -3.07796 0.01523 2.12834 0.00704 -2.11175 -1.01336 -3.13467 1.02973 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000099 0.000018 0.004508 0.000880 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.043698e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 2 3 4 5 5 5 5 6 6 6 7 7 8 8 8 9 9 10 11 11 12 13 14 15 15 15 16 16 17 18 19 19 19 7 18 13 14 18 6 7 13 20 8 14 21 10 11 9 12 22 10 15 23 12 24 25 16 17 26 27 28 17 29 30 19 31 32 33 1.4732 1.4074 1.2653 1.2691 1.2495 1.5599 1.6159 1.5311 1.104 1.6092 1.5356 1.1059 1.5218 1.529 1.5387 1.5245 1.1003 1.3592 1.5062 1.0927 1.356 1.0926 1.0932 1.4862 1.4825 1.1035 1.1074 1.1077 1.3674 1.0971 1.0972 1.5128 1.1039 1.0991 1.1041 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 7 6 6 6 7 7 13 5 5 5 8 8 14 1 1 1 5 5 10 6 6 6 9 9 12 8 8 10 7 7 9 7 7 12 8 8 11 2 2 5 3 3 6 9 9 9 26 26 27 13 13 17 14 14 16 1 1 4 18 18 18 31 31 32 1 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 18 7 13 20 13 20 20 8 14 21 14 21 21 5 10 11 10 11 11 9 12 22 12 22 22 10 15 15 9 23 23 12 24 24 11 25 25 5 16 16 6 17 17 26 27 28 27 28 28 17 29 29 16 30 30 4 19 19 31 32 33 32 33 33 118.823 106.8137 116.134 110.367 112.1995 105.1421 105.6749 109.1011 116.8749 109.5328 106.8917 107.2727 106.7494 106.1666 113.9391 113.9002 108.6394 103.5062 109.9582 104.7338 106.4754 108.7328 109.6149 112.7788 113.8998 112.4263 120.4923 127.0759 113.9466 120.4314 125.6125 112.8813 120.4247 126.6465 113.7407 121.4611 124.789 121.4255 119.7468 118.7984 120.0639 120.0574 119.8722 111.721 111.2829 110.543 108.5583 107.984 106.5539 121.9545 115.8818 121.9213 122.2618 115.6709 122.0155 123.6257 109.9138 126.4605 109.3948 111.1449 109.3152 109.9115 107.1691 109.8171 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 18 18 7 7 7 7 7 13 13 13 20 20 20 6 6 6 13 13 13 20 20 20 6 6 7 7 20 20 5 5 5 14 14 14 21 21 21 5 5 8 8 21 21 1 1 5 5 11 11 1 1 5 5 10 10 6 6 12 12 22 22 6 6 9 9 22 22 8 8 15 15 8 8 8 10 10 10 7 7 24 24 2 2 5 5 3 3 6 6 13 13 29 29 1 1 1 4 4 1 1 1 1 1 5 5 5 5 5 5 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 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 18 18 18 18 18 7 7 7 18 18 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 13 13 13 13 13 13 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 10 10 10 10 10 10 11 11 11 11 11 11 9 9 9 9 9 9 12 12 12 12 12 12 10 10 10 10 15 15 15 15 15 15 12 12 12 12 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 19 5 10 11 4 19 8 14 21 8 14 21 8 14 21 1 10 11 1 10 11 1 10 11 2 16 2 16 2 16 9 12 22 9 12 22 9 12 22 3 17 3 17 3 17 9 23 9 23 9 23 12 24 12 24 12 24 10 15 10 15 10 15 11 25 11 25 11 25 7 23 7 23 26 27 28 26 27 28 8 25 8 25 17 29 17 29 16 30 16 30 14 30 14 30 31 32 33 31 32 175.2188 -65.2571 61.9879 -0.6142 179.3582 8.6886 -112.6588 125.8348 134.6975 13.3502 -108.1563 -105.0934 133.5593 12.0528 174.4935 51.5618 -65.2776 46.1559 -76.7759 166.3847 -68.221 168.8473 52.0079 154.2461 -23.7809 -82.5095 99.4636 31.5408 -146.4862 -64.2524 51.8353 174.9564 62.9846 179.0723 -57.8066 177.1785 -66.7338 56.3873 -178.7946 2.1377 58.706 -120.3617 -55.8414 125.0909 -179.7241 1.3354 -61.6088 119.4507 51.0174 -127.9231 177.6444 -0.0099 62.8321 -114.8222 -53.076 129.2697 60.3945 -118.8151 -53.4985 127.2919 178.4673 -0.7423 -61.1759 117.7694 51.5891 -129.4655 178.9979 -2.0568 2.0728 -179.0509 -178.7808 0.0954 177.7199 56.1961 -62.0014 -1.3644 -122.8882 118.9143 1.4343 -177.4702 178.9133 0.0087 -159.1026 15.3414 18.9582 -166.5977 172.5298 -4.8993 -8.4025 174.1684 -2.2797 174.9874 -176.3893 0.8778 122.0449 0.492 -120.8894 -57.9837 -179.5366 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 244.15809999999988 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5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 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 1.13230 0.85928 0.93984 0.92345 1.00358 1.20725 1.24446 0.14643 0.39624 0.45973 1.13247 0.85916 0.97855 0.83767 1.05218 1.15722 1.18789 0.31207 0.24425 0.36678 1.13246 0.85918 0.97619 0.83823 1.13108 1.07987 1.19069 0.21822 0.34701 0.37558 1.13244 0.85921 0.97387 0.83622 1.28588 1.09753 1.03167 0.41111 0.20060 0.35689 1.17433 0.81385 0.72326 0.63777 0.85331 0.86594 0.90870 0.08049 0.07517 0.21975 1.17434 0.81394 0.72341 0.61526 0.86581 0.84392 0.91296 0.02596 0.04717 0.23028 1.17443 0.81381 0.74564 0.53173 0.76528 0.84439 0.92457 -0.04566 0.00967 -0.02748 1.17430 0.81398 0.72073 0.70603 0.91017 0.85411 0.87057 0.22446 0.14027 0.03774 1.17440 0.81395 0.75561 0.33764 0.87369 0.82734 0.87714 -0.03082 0.06614 -0.21783 1.17433 0.81397 0.74468 0.53795 0.89234 0.85121 0.88992 0.16725 0.21521 0.19786 1.17440 0.81399 0.75794 0.48077 0.94492 0.84257 0.82104 0.11910 0.08477 0.17525 1.17440 0.81405 0.75150 0.49914 0.88052 0.89279 0.83358 0.00983 0.17002 0.18698 1.17454 0.81377 0.79319 0.35104 0.77864 0.89247 0.82850 0.10803 0.08043 0.09100 1.17456 0.81376 0.79425 0.35187 0.88995 0.77858 0.82846 0.06800 0.12949 0.08813 1.17415 0.81429 0.72366 0.73728 0.92403 0.92230 0.90755 0.23131 0.22404 0.19726 1.17445 0.81393 0.76573 0.54203 0.87281 0.85542 0.87451 0.05032 0.13033 0.14736 1.17443 0.81393 0.76406 0.53762 0.91328 0.82281 0.87349 0.06730 0.11281 0.16014 1.17459 0.81398 0.81313 0.20487 0.82465 0.91532 0.73409 0.09877 0.04967 0.14147 1.17413 0.81433 0.72614 0.71656 0.92679 0.89622 0.93916 0.19473 0.18212 0.21733 0.50478 0.18995 0.50664 0.19947 0.51391 0.20381 0.51872 0.20488 0.51520 0.21894 0.51930 0.23181 0.51134 0.25419 0.51054 0.25528 0.50803 0.25489 0.51117 0.22764 0.51108 0.23064 0.50372 0.25068 0.50291 0.21699 0.50378 0.25171 0.6428 0.6821 1.4477 1.7246 -118.8323 -114.7204 -101.4315 -7.1666 -6.3765 -6.9013 -7.1709 -3.0590 10.2299 -7.1666 -6.3765 -6.9013 76.5418 41.1521 13.4005 -22.2668 -49.5712 13.9228 -5.5767 -0.2599 12.8645 -7.4599 -3334.0703 -1656.7026 -697.4626 -46.2634 -88.9496 76.7494 -87.1052 31.6393 -29.1201 -773.3095 -605.9719 -356.7310 -37.1589 -0.5982 40.9155 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 0 244.15809999999988 AuxInfo=1/0/N:15,19,17,16,12,11,10,9,18,8,14,13,6,5,7,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,16.1,17.1,18.1/rA:33OO1O1O1CCCCC3C3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHH/rB:;;;;s5;s1s5;s6;s8;s7s9;s7;s8s11;s2s5;s3s6;s9;s13;s14s16;s1s4;s18;s5;s6;s8;s10;s11;s12;s15;s15;s15;s16;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.938222 0.000000 5.967253 5.416967 0.000000 2.342954 5.260235 7.288825 0.000000 2.471217 2.442389 3.804349 4.384155 0.000000 3.817655 3.759336 2.433434 5.305762 1.559879 0.000000 1.473170 3.290942 4.707273 2.820653 1.615886 2.550005 0.000000 4.037386 4.960424 2.963911 4.788335 2.581781 1.609203 2.564562 0.000000 3.719745 4.954866 3.454569 4.165091 2.964200 2.493317 2.417099 1.538706 0.000000 2.511086 4.126581 4.341288 3.085194 2.549303 2.855199 1.521824 2.410527 1.359168 0.000000 2.516579 4.481785 5.133601 3.023673 2.470413 2.908570 1.528985 2.414005 2.845762 2.498442 0.000000 3.711622 5.218327 4.379158 4.137925 2.856481 2.510994 2.406020 1.524490 2.503318 2.844983 1.356026 0.000000 2.831338 1.265277 4.206978 5.026008 1.531085 2.623243 2.612445 3.842436 3.839116 3.215622 3.850519 4.348030 0.000000 4.801822 4.171829 1.269129 6.320262 2.637634 1.535648 3.647993 2.526621 2.893733 3.445432 4.306605 3.844586 2.945786 0.000000 5.070781 6.192905 3.679094 5.193756 4.367252 3.661989 3.878577 2.643557 1.506230 2.566026 4.260775 3.732046 5.034676 3.539625 0.000000 3.974679 2.382357 3.629657 5.927047 2.597156 2.988018 3.569427 4.168803 3.922707 3.566731 4.863964 5.097335 1.486168 2.496423 4.744747 0.000000 4.781186 3.603712 2.386096 6.490065 2.981487 2.612286 3.977561 3.679846 3.541837 3.681321 5.044791 4.911468 2.495934 1.482550 4.088348 1.367437 0.000000 1.407360 4.210991 7.109193 1.249484 3.809342 5.016348 2.479913 4.891906 4.367623 3.112494 3.087800 4.353759 4.196048 6.007390 5.557958 5.221604 5.998152 0.000000 2.391545 4.480253 8.305753 2.469065 4.824665 6.209114 3.780470 6.300995 5.775469 4.461809 4.458127 5.772240 4.855760 7.129015 6.935136 5.907224 6.904740 1.512781 0.000000 2.715750 2.556315 4.518571 4.671808 1.103963 2.202412 2.182148 3.210485 3.879322 3.456212 2.551304 3.055546 2.115727 3.444092 5.329137 3.407739 3.874224 4.015080 4.886976 0.000000 4.525545 4.235385 2.687469 6.047020 2.193120 1.105899 3.333530 2.206661 3.448566 3.876200 3.325721 2.765724 3.263362 2.135430 4.551541 3.733233 3.325932 5.740397 6.887667 2.324114 0.000000 5.137618 5.876124 2.654510 5.778621 3.526235 2.222054 3.664852 1.100315 2.211183 3.364879 3.373575 2.212225 4.709552 2.723165 2.743732 4.832627 4.067630 5.966230 7.391879 4.090519 2.496215 0.000000 2.703581 4.410866 5.112974 2.928906 3.371621 3.846708 2.279158 3.465268 2.184269 1.092721 3.370898 3.871464 3.662393 4.215338 2.920387 3.857831 4.130743 2.976935 4.163945 4.277231 4.901659 4.350990 0.000000 2.709512 4.930547 6.189444 2.837799 3.263275 3.902874 2.285474 3.469336 3.873685 3.377664 1.092559 2.191137 4.541382 5.345710 5.241667 5.710688 6.030809 2.941070 4.160067 3.054616 4.179033 4.362433 4.079369 0.000000 4.670255 6.186655 4.949554 4.849835 3.832347 3.331920 3.456077 2.293240 3.392515 3.881020 2.173855 1.093243 5.351726 4.623703 4.400297 6.105747 5.827154 5.189969 6.588366 3.851153 3.297127 2.542154 4.874508 2.631990 0.000000 5.181048 6.392552 4.485155 5.114670 4.883219 4.443143 4.225869 3.576406 2.171828 2.734798 4.824329 4.543910 5.321524 4.230121 1.103539 4.933478 4.437559 5.501934 6.776856 5.900510 5.427271 3.820799 2.649385 5.734143 5.281778 0.000000 5.735771 6.372481 2.953023 6.164332 4.612842 3.651436 4.495530 2.920770 2.169310 3.300844 4.940864 4.271044 5.146996 3.111677 1.107388 4.604183 3.677084 6.399370 7.734665 5.593270 4.455653 2.739821 3.707401 5.986571 4.897056 1.794990 0.000000 5.698071 7.088558 4.295764 5.479769 5.079056 4.279311 4.462902 2.949910 2.160224 3.272151 4.494516 3.786073 5.941464 4.334833 1.107665 5.773309 5.083264 6.041449 7.483815 5.933386 5.022727 2.809886 3.667071 5.389048 4.208940 1.788722 1.775443 0.000000 4.510936 2.610082 4.536124 6.456873 3.557388 4.084056 4.389003 5.222216 4.817207 4.327678 5.782335 6.125941 2.199002 3.502890 5.515557 1.097051 2.158662 5.659400 6.117330 4.284220 4.805494 5.888814 4.383290 6.563249 7.156210 5.529202 5.363233 6.589088 0.000000 5.775319 4.511073 2.597350 7.382739 4.075916 3.575488 4.990948 4.486906 4.227685 4.492990 6.057784 5.834326 3.503767 2.193401 4.427288 2.159726 1.097163 6.932090 7.808412 4.964684 4.218518 4.695518 4.811101 7.069033 6.709433 4.675312 3.806080 5.426617 2.529207 0.000000 3.140160 5.284238 9.096680 2.803359 5.517590 6.885941 4.447209 6.898816 6.505166 5.255326 4.807928 6.151884 5.708479 7.941823 7.699513 6.865518 7.837211 2.148521 1.103879 5.410671 7.461632 7.973713 5.049120 4.264023 6.836319 7.597230 8.546758 8.142320 7.127145 8.782224 0.000000 2.407164 3.732555 8.155798 3.339593 4.574476 6.071079 3.879868 6.442745 6.023246 4.712679 4.725842 6.023910 4.348097 6.923922 7.250602 5.443654 6.572874 2.167048 1.099103 4.553962 6.695437 7.542600 4.492884 4.512493 6.890073 7.140349 7.932603 7.907809 5.556260 7.477208 1.803603 0.000000 3.131939 5.096931 8.794647 2.808292 5.544890 6.866533 4.434263 6.882668 6.134141 4.795523 5.231601 6.484702 5.434509 7.636129 7.121794 6.285063 7.282586 2.147643 1.104069 5.762321 7.646926 7.954890 4.251149 5.025238 7.333591 6.792622 7.946044 7.688200 6.368101 8.091542 1.776811 1.802715 0.000000 0.6180689 0.3461271 0.2734394 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 214 214 214 214 214 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 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= 10153 NPrTT= 52444 LenC2= 9390 LenP2D= 31482. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 5.92D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 215 215 215 215 215 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -879.303052366963 -879.422766756746 -0.119714389783 -879.513121173339 -0.090354416593 -879.000255697994 0.512865475345 -879.652346274141 -0.652090576147 -879.690269068029 -0.037922793888 -879.691808005754 -0.001538937725 -879.691901277913 -0.000093272159 -879.691924044460 -0.000022766547 -879.691927160203 -0.000003115743 -879.692065096628 -0.000137936425 -879.692065660296 -0.000000563668 -879.692065406782 0.000000253514 -879.692065993449 -0.000000586667 -879.692066010643 -0.000000017193 -879.692066011451 -0.000000000809 -879.692066011652 -0.000000000201 -879.692066011683 -0.000000000031 -879.692066011680 0.000000000004 -879.692066012 19 8.766624790261e+02 -5.033877301726e+03 1.787666672226e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339680. IVT= 163804 IEndB= 163804 NGot= 939524096 MDV= 654436037 LenX= 654436037 LenY= 654388072 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.52895593e-01 2.68375216e-01 5.69565377e-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 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.005756851 -0.019806423 -0.004559170 0.038466413 -0.067307267 -0.021089914 -0.074720652 0.027976889 -0.015461011 0.022311712 0.067037189 0.016666499 -0.002612963 0.002051115 -0.017492009 -0.004151181 -0.007111866 -0.015127377 0.001491938 0.009391833 0.001053878 0.005260182 0.010426623 0.003941423 -0.007149709 0.002293464 -0.001780115 0.001524237 -0.003061725 -0.009069912 0.004345937 -0.008833363 0.001681541 -0.012248287 0.004527159 -0.002029495 -0.035641599 0.058036480 0.018878089 0.064295243 -0.026935360 0.013027400 -0.003025479 0.004823538 0.013477918 0.028220086 -0.015554410 0.003103682 -0.023513434 0.020670345 0.002449738 -0.017241050 -0.052183236 -0.012632654 0.013753707 -0.017949763 0.000050362 -0.000699688 0.000954642 0.010684149 -0.000160593 0.000526298 0.009295477 0.002328736 -0.003318488 0.000740016 0.003435494 -0.002101662 0.011197359 0.007024184 0.002354358 -0.006141843 0.002018304 0.007959291 -0.007357116 0.001883219 -0.001316076 0.002455509 -0.005048477 -0.000103531 -0.000854726 -0.001272359 0.004115041 -0.001336379 -0.002711841 -0.004465881 0.001759278 -0.003474777 -0.003130957 0.001719481 0.002416835 0.002590221 0.000070829 -0.001268777 0.005207414 0.000590617 0.001921487 0.002238105 0.002088476 0.074720652 0.019271251 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -879.713965382045 -879.714021538985 -0.000056156940 -879.714020983940 0.000000555045 -879.714224289631 -0.000203305691 -879.714222793849 0.000001495782 -879.714225320837 -0.000002526988 -879.714225915398 -0.000000594562 -879.714225932957 -0.000000017558 -879.714225937138 -0.000000004181 -879.714225937696 -0.000000000558 -879.714225937772 -0.000000000076 -879.714225937783 -0.000000000011 -879.714225937777 0.000000000006 -879.714225938 13 8.755357873406e+02 -4.993504298669e+03 1.768295077763e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339680. IVT= 163804 IEndB= 163804 NGot= 939524096 MDV= 654436037 LenX= 654436037 LenY= 654388072 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.813193 -18.773882 -18.771855 -18.766524 -10.038048 -10.008762 -10.006360 -9.997747 -9.949768 -9.948701 -9.942646 -9.941028 -9.933386 -9.922562 -9.915703 -9.914623 -9.910474 -9.906701 -9.899504 -1.015728 -0.967728 -0.964799 -0.941273 -0.822715 -0.767819 -0.723977 -0.711448 -0.701821 -0.679970 -0.643714 -0.629391 -0.587959 -0.580043 -0.548216 -0.530116 -0.505870 -0.476049 -0.460020 -0.451842 -0.443336 -0.433711 -0.430816 -0.424354 -0.419908 -0.405554 -0.399551 -0.389120 -0.383323 -0.377419 -0.372307 -0.367099 -0.362051 -0.360050 -0.357290 -0.354589 -0.340333 -0.331240 -0.327763 -0.313640 -0.304242 -0.295120 -0.275318 -0.262924 -0.246310 -0.228436 -0.222174 -0.214175 -0.213471 -0.141177 -0.072588 -0.053422 -0.048312 -0.014590 0.010242 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1.175376 1.210476 1.262122 1.276642 1.291183 1.300247 1.333314 1.367628 1.463352 1.623086 1.657279 1.705412 1.749691 1.848634 22.297857 22.368446 22.406303 22.490322 22.514862 22.532286 22.574078 22.602216 22.617711 22.638698 22.650980 22.686406 22.695067 22.727603 22.755485 41.519695 41.540619 41.560406 41.590256 29.114305 29.116727 29.116625 29.116788 15.957992 15.955644 15.955622 15.959811 15.953224 15.954247 15.956860 15.955630 15.957259 15.955633 15.953717 15.956010 15.954814 15.953653 15.955928 2.474650 2.600076 2.633121 2.794596 1.426446 1.612734 1.568223 1.554700 1.591863 1.566772 1.620389 1.646451 1.658870 1.487816 1.546237 1.381246 1.535938 1.345857 1.332108 1.477049 1.374896 1.507534 1.486039 1.501281 1.307027 1.593995 1.328205 1.303452 1.524542 1.634208 1.940757 1.292755 1.354763 1.390633 1.673216 1.337653 1.494545 1.531311 1.747753 1.631344 1.900038 1.672900 1.602313 2.272904 1.623014 2.179844 2.181776 1.662878 2.060688 1.892963 1.944327 2.236473 1.504291 1.505711 1.783702 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2.687684 2.906043 2.863288 2.834858 2.849741 3.002802 2.766104 2.939765 3.134800 3.583214 4.951815 5.173902 5.171683 5.531567 57.414663 57.406629 57.405034 57.408144 57.400294 57.390030 57.399681 57.386423 57.389530 57.401418 57.408799 57.404476 57.384375 57.394770 57.400585 105.845020 105.842407 105.840149 105.841223 8.755357873406D+02 PT3582.600S 2018-03-29T16:22:15.000+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 31 32 33 O O O O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.312554 -0.128237 -0.148501 -0.185426 -0.352575 -0.253056 0.263627 -0.452371 0.522734 -0.484722 -0.214755 -0.212816 0.088394 0.082956 -0.855859 -0.226890 -0.239866 0.229468 -0.787513 0.305263 0.293883 0.282275 0.276395 0.265854 0.248889 0.234471 0.234177 0.237078 0.261196 0.258275 0.245601 0.280100 0.244504 0.00000 -10.00876 -10.00636 -9.99775 -9.94977 -9.94870 -9.94265 -9.94103 -9.93339 -9.92256 -9.91570 -9.91462 -9.91047 -9.90670 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6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 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 1.13240 0.85920 0.94648 0.93454 0.99272 1.18821 1.23788 0.17012 0.39257 0.45167 1.13257 0.85908 0.98162 0.86655 1.06230 1.14504 1.14453 0.31907 0.28260 0.37823 1.13256 0.85910 0.97826 0.87034 1.08034 1.13651 1.14023 0.26225 0.35224 0.39230 1.13254 0.85914 0.97676 0.86256 1.27949 1.06702 1.02859 0.42489 0.22026 0.36723 1.17435 0.81386 0.72265 0.64592 0.84697 0.85415 0.91618 0.08089 0.07534 0.20224 1.17436 0.81395 0.72284 0.62364 0.85718 0.84125 0.91212 0.03514 0.06487 0.20411 1.17450 0.81379 0.74483 0.55967 0.75357 0.82776 0.92002 -0.02761 0.01311 -0.02808 1.17433 0.81399 0.72173 0.70488 0.91097 0.84397 0.86676 0.20636 0.15288 0.03205 1.17445 0.81396 0.75534 0.36888 0.85935 0.82560 0.87053 -0.00646 0.06130 -0.20413 1.17436 0.81400 0.74455 0.54887 0.87953 0.84984 0.88471 0.15932 0.20648 0.19116 1.17444 0.81401 0.75790 0.49124 0.92779 0.83695 0.82517 0.11921 0.09256 0.16205 1.17442 0.81409 0.75040 0.51207 0.87213 0.87838 0.84203 0.02551 0.16462 0.17878 1.17462 0.81380 0.79158 0.37827 0.79468 0.87800 0.79203 0.07901 0.07599 0.10311 1.17464 0.81378 0.79346 0.37731 0.84414 0.82605 0.78776 0.06965 0.06947 0.08724 1.17419 0.81431 0.72271 0.74325 0.92480 0.91442 0.89586 0.23446 0.21942 0.19126 1.17450 0.81393 0.76565 0.57887 0.86406 0.89918 0.81527 0.04788 0.13175 0.15170 1.17448 0.81394 0.76404 0.57376 0.90555 0.85156 0.82779 0.09432 0.08108 0.18161 1.17470 0.81400 0.81400 0.24011 0.81521 0.88709 0.71898 0.09587 0.04277 0.15140 1.17416 0.81434 0.72700 0.72201 0.90831 0.90071 0.93927 0.18384 0.18331 0.21468 0.51054 0.18787 0.51081 0.19884 0.51501 0.19512 0.51120 0.22399 0.50971 0.23555 0.51264 0.24737 0.50956 0.25970 0.50638 0.24810 0.50611 0.25975 0.50805 0.22955 0.50816 0.23006 0.50266 0.25163 0.50523 0.22296 0.50260 0.25211 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 O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.305769 -0.171587 -0.204121 -0.218467 -0.332542 -0.249459 0.248426 -0.427929 0.481174 -0.452818 -0.201329 -0.212424 0.118921 0.156516 -0.834672 -0.242804 -0.268117 0.245873 -0.767614 0.301594 0.290351 0.289868 0.264801 0.254738 0.239995 0.230731 0.245528 0.234143 0.262397 0.261779 0.245715 0.271813 0.245287 0.00000 4.12828584e-02 -4.60028277e-02 1.89372824e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1049 -0.1169 0.4813 0.5063 -116.7359 -114.8101 -101.5237 -2.5334 -3.5392 -8.0817 -5.7126 -3.7869 9.4995 -2.5334 -3.5392 -8.0817 76.8944 32.7757 2.4752 -29.4557 -64.2865 -1.6963 -7.4173 2.7995 13.4948 -6.5617 -3305.4551 -1737.8374 -696.2045 20.9969 -17.6485 107.7621 -107.8293 51.0595 -41.5735 -807.5756 -608.8190 -372.1177 -59.8974 -3.8665 42.8029 0 -879.7142259 4.44E-9 4.287E-5 -4.2472071,-2.8154525,7.0626597,-1.8835467,-2.6313118,-6.0085788 C01 [X(C15H14O4)] 0.0412829 -0.0460028 0.1893728 @ 0.000025059 -0.000088155 0.000090796 0.000054107 -0.000026679 -0.000021130 -0.000015846 0.000030594 0.000008039 -0.000002087 -0.000003691 0.000014743 0.000154921 -0.000015397 0.000002598 -0.000035164 0.000172883 0.000039195 -0.000127472 0.000066640 -0.000069204 -0.000076450 -0.000133585 0.000037147 0.000013523 0.000020301 -0.000002557 0.000032589 -0.000033081 -0.000018585 0.000009098 0.000048434 -0.000034166 0.000022554 -0.000016051 -0.000030727 -0.000132813 0.000029180 0.000019072 0.000027893 -0.000087109 -0.000041337 0.000001136 0.000001171 -0.000006965 0.000066714 -0.000042291 0.000010474 -0.000003894 0.000042516 0.000024577 0.000028852 -0.000003187 0.000009936 -0.000031700 0.000011264 0.000006185 -0.000010475 -0.000008808 0.000000411 0.000001537 0.000001964 0.000005646 0.000005345 0.000016473 -0.000000847 0.000004292 -0.000007900 -0.000004980 -0.000030817 0.000013771 0.000000412 0.000002810 -0.000003833 0.000000428 -0.000007531 -0.000001312 0.000001032 0.000005807 0.000002833 0.000001374 0.000009213 -0.000004267 0.000004382 -0.000018550 0.000015077 0.000001454 0.000009676 -0.000005452 -0.000001618 0.000004436 -0.000010801 -0.000021413 0.000005212 0.000001116 -0.000009067 0.000008021 0.000017382 -0.000015303 244.15809999999988 AuxInfo=1/0/N:15,19,17,16,12,11,10,9,18,8,14,13,6,5,7,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,16.1,17.1,18.1/rA:33OO1O1O1CCCCC3C3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHH/rB:;;;;s5;s1s5;s6;s8;s7s9;s7;s8s11;s2s5;s3s6;s9;s13;s14s16;s1s4;s18;s5;s6;s8;s10;s11;s12;s15;s15;s15;s16;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000284611 EM64L-G09RevD.01 29-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C15H14O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 244.15809999999988 0 1 AuxInfo=1/0/N:15,19,17,16,12,11,10,9,18,8,14,13,6,5,7,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,16.1,17.1,18.1/rA:33OO1O1O1CCCCC3C3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHH/rB:;;;;s5;s1s5;s6;s8;s7s9;s7;s8s11;s2s5;s3s6;s9;s13;s14s16;s1s4;s18;s5;s6;s8;s10;s11;s12;s15;s15;s15;s16;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1185.inp" -scrdir="/scratch/" chk=000284611-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000284611 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 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000533 0.000105 0.136615 0.026665 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.127741e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1469.9591581110 218 512 218 68 68 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 0 244.15809999999988 AuxInfo=1/0/N:15,19,17,16,12,11,10,9,18,8,14,13,6,5,7,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,16.1,17.1,18.1/rA:33OO1O1O1CCCCC3C3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHH/rB:;;;;s5;s1s5;s6;s8;s7s9;s7;s8s11;s2s5;s3s6;s9;s13;s14s16;s1s4;s18;s5;s6;s8;s10;s11;s12;s15;s15;s15;s16;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.938222 0.000000 5.967253 5.416967 0.000000 2.342954 5.260235 7.288826 0.000000 2.471218 2.442389 3.804349 4.384156 0.000000 3.817655 3.759335 2.433434 5.305762 1.559879 0.000000 1.473170 3.290941 4.707273 2.820654 1.615886 2.550005 0.000000 4.037387 4.960425 2.963910 4.788335 2.581781 1.609204 2.564562 0.000000 3.719746 4.954867 3.454569 4.165092 2.964201 2.493318 2.417099 1.538706 0.000000 2.511087 4.126581 4.341288 3.085194 2.549303 2.855199 1.521824 2.410528 1.359168 0.000000 2.516579 4.481785 5.133602 3.023673 2.470413 2.908570 1.528986 2.414006 2.845763 2.498442 0.000000 3.711622 5.218327 4.379159 4.137925 2.856481 2.510994 2.406019 1.524492 2.503319 2.844983 1.356026 0.000000 2.831338 1.265276 4.206979 5.026009 1.531085 2.623244 2.612445 3.842437 3.839117 3.215622 3.850519 4.348031 0.000000 4.801822 4.171829 1.269130 6.320262 2.637634 1.535648 3.647993 2.526621 2.893733 3.445432 4.306605 3.844587 2.945787 0.000000 5.070781 6.192905 3.679094 5.193755 4.367252 3.661989 3.878577 2.643557 1.506229 2.566026 4.260776 3.732046 5.034677 3.539625 0.000000 3.974679 2.382357 3.629657 5.927047 2.597156 2.988018 3.569426 4.168803 3.922708 3.566732 4.863965 5.097335 1.486168 2.496423 4.744748 0.000000 4.781185 3.603712 2.386097 6.490065 2.981487 2.612285 3.977561 3.679846 3.541837 3.681321 5.044791 4.911468 2.495935 1.482550 4.088348 1.367437 0.000000 1.407359 4.210991 7.109193 1.249484 3.809342 5.016348 2.479913 4.891906 4.367623 3.112493 3.087800 4.353759 4.196048 6.007389 5.557958 5.221604 5.998152 0.000000 2.391545 4.480254 8.305754 2.469065 4.824666 6.209114 3.780470 6.300996 5.775470 4.461810 4.458126 5.772240 4.855761 7.129016 6.935136 5.907224 6.904740 1.512781 0.000000 2.715750 2.556315 4.518571 4.671808 1.103963 2.202412 2.182147 3.210486 3.879323 3.456212 2.551304 3.055546 2.115728 3.444092 5.329137 3.407739 3.874224 4.015080 4.886976 0.000000 4.525545 4.235384 2.687470 6.047020 2.193119 1.105899 3.333529 2.206662 3.448566 3.876200 3.325721 2.765724 3.263362 2.135430 4.551541 3.733233 3.325932 5.740396 6.887667 2.324113 0.000000 5.137618 5.876124 2.654510 5.778620 3.526234 2.222053 3.664851 1.100315 2.211183 3.364879 3.373575 2.212226 4.709552 2.723165 2.743732 4.832627 4.067630 5.966229 7.391879 4.090518 2.496215 0.000000 2.703581 4.410866 5.112975 2.928906 3.371621 3.846708 2.279158 3.465268 2.184269 1.092722 3.370899 3.871465 3.662393 4.215338 2.920387 3.857832 4.130743 2.976935 4.163945 4.277231 4.901659 4.350990 0.000000 2.709512 4.930547 6.189444 2.837800 3.263274 3.902874 2.285474 3.469337 3.873685 3.377664 1.092559 2.191136 4.541382 5.345710 5.241667 5.710688 6.030808 2.941070 4.160067 3.054616 4.179032 4.362432 4.079370 0.000000 4.670255 6.186655 4.949555 4.849835 3.832346 3.331920 3.456077 2.293241 3.392516 3.881020 2.173855 1.093243 5.351726 4.623703 4.400297 6.105747 5.827154 5.189968 6.588365 3.851153 3.297127 2.542154 4.874508 2.631989 0.000000 5.181048 6.392552 4.485154 5.114670 4.883219 4.443143 4.225868 3.576405 2.171827 2.734798 4.824329 4.543910 5.321525 4.230120 1.103539 4.933478 4.437558 5.501934 6.776856 5.900509 5.427271 3.820798 2.649385 5.734143 5.281778 0.000000 5.735771 6.372481 2.953023 6.164331 4.612842 3.651436 4.495529 2.920769 2.169309 3.300844 4.940864 4.271044 5.146996 3.111676 1.107389 4.604183 3.677084 6.399369 7.734665 5.593270 4.455653 2.739821 3.707401 5.986571 4.897056 1.794990 0.000000 5.698072 7.088558 4.295763 5.479769 5.079056 4.279312 4.462902 2.949909 2.160224 3.272151 4.494517 3.786073 5.941465 4.334833 1.107665 5.773309 5.083263 6.041449 7.483815 5.933386 5.022727 2.809886 3.667071 5.389049 4.208940 1.788722 1.775443 0.000000 4.510936 2.610083 4.536125 6.456873 3.557388 4.084056 4.389003 5.222217 4.817207 4.327679 5.782336 6.125941 2.199002 3.502891 5.515557 1.097051 2.158662 5.659400 6.117331 4.284220 4.805494 5.888814 4.383290 6.563249 7.156210 5.529202 5.363234 6.589089 0.000000 5.775319 4.511074 2.597351 7.382739 4.075916 3.575489 4.990948 4.486907 4.227686 4.492991 6.057784 5.834327 3.503768 2.193401 4.427289 2.159726 1.097163 6.932090 7.808413 4.964685 4.218518 4.695518 4.811102 7.069034 6.709433 4.675312 3.806080 5.426618 2.529207 0.000000 3.140161 5.284238 9.096680 2.803359 5.517591 6.885941 4.447209 6.898817 6.505166 5.255327 4.807928 6.151884 5.708479 7.941824 7.699513 6.865519 7.837211 2.148521 1.103879 5.410671 7.461632 7.973713 5.049120 4.264023 6.836318 7.597231 8.546758 8.142321 7.127145 8.782225 0.000000 2.407164 3.732555 8.155799 3.339594 4.574477 6.071079 3.879868 6.442746 6.023246 4.712680 4.725842 6.023910 4.348097 6.923922 7.250602 5.443655 6.572874 2.167048 1.099103 4.553962 6.695436 7.542599 4.492884 4.512493 6.890072 7.140350 7.932603 7.907810 5.556260 7.477208 1.803603 0.000000 3.131940 5.096931 8.794648 2.808292 5.544891 6.866534 4.434264 6.882669 6.134142 4.795524 5.231601 6.484702 5.434509 7.636129 7.121794 6.285063 7.282586 2.147644 1.104069 5.762322 7.646925 7.954890 4.251150 5.025238 7.333591 6.792623 7.946044 7.688200 6.368101 8.091543 1.776811 1.802715 0.000000 C15H14O4 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 0 244.15809999999988 AuxInfo=1/0/N:15,19,17,16,12,11,10,9,18,8,14,13,6,5,7,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,16.1,17.1,18.1/rA:33OO1O1O1CCCCC3C3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHH/rB:;;;;s5;s1s5;s6;s8;s7s9;s7;s8s11;s2s5;s3s6;s9;s13;s14s16;s1s4;s18;s5;s6;s8;s10;s11;s12;s15;s15;s15;s16;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6180688 0.3461270 0.2734394 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= 10153 NPrTT= 52444 LenC2= 9390 LenP2D= 31482. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 5.92D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 215 215 215 215 215 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -879.324568016608 -879.426531831108 -0.101963814499 -879.500864690614 -0.074332859507 -879.009708490740 0.491156199875 -879.685898321221 -0.676189830481 -879.711976481805 -0.026078160584 -879.713962181187 -0.001985699383 -879.714129217929 -0.000167036742 -879.714176154880 -0.000046936951 -879.714181867986 -0.000005713106 -879.714124370639 0.000057497347 -879.714123958856 0.000000411783 -879.714124790491 -0.000000831636 -879.714124988790 -0.000000198299 -879.714125041652 -0.000000052862 -879.714125045048 -0.000000003396 -879.714125045435 -0.000000000387 -879.714125045478 -0.000000000044 -879.714125045506 -0.000000000028 -879.714125046 19 8.755362719773e+02 -4.993504592961e+03 1.768295037827e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=290340040. IVT= 164164 IEndB= 164164 NGot= 939524096 MDV= 654435677 LenX= 654435677 LenY= 654387712 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= 23871 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= 939523544 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=290185679. 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= 23871 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= 1.02D-14 1.00D-09 XBig12= 4.77D+02 1.41D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.02D-14 1.00D-09 XBig12= 2.63D+02 4.21D+00. 99 vectors produced by pass 2 Test12= 1.02D-14 1.00D-09 XBig12= 1.32D+00 9.99D-02. 99 vectors produced by pass 3 Test12= 1.02D-14 1.00D-09 XBig12= 1.18D-03 2.96D-03. 79 vectors produced by pass 4 Test12= 1.02D-14 1.00D-09 XBig12= 2.35D-07 3.19D-05. 12 vectors produced by pass 5 Test12= 1.02D-14 1.00D-09 XBig12= 1.27D-11 2.80D-07. 2 vectors produced by pass 6 Test12= 1.02D-14 1.00D-09 XBig12= 2.37D-15 3.52D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 489 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 160.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 198.049 -22.544 159.397 4.753 7.608 124.886 422.639 -110.477 326.590 5.299 7.971 213.075 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2902.200S 2018-03-29T16:34:30.000+02:00 -18.81319 -18.77389 -18.77186 -18.76653 -10.03804 -10.00876 -10.00636 -9.99775 -9.94977 -9.94870 -9.94264 -9.94103 -9.93338 -9.92255 -9.91569 -9.91461 -9.91047 -9.90669 -9.89950 -1.01573 -0.96773 -0.96480 -0.94127 -0.82271 -0.76781 -0.72398 -0.71145 -0.70182 -0.67997 -0.64372 -0.62939 -0.58796 -0.58004 -0.54821 -0.53011 -0.50587 -0.47605 -0.46002 -0.45184 -0.44333 -0.43371 -0.43082 -0.42435 -0.41990 -0.40556 -0.39955 -0.38912 -0.38333 -0.37742 -0.37231 -0.36710 -0.36205 -0.36005 -0.35729 -0.35459 -0.34033 -0.33124 -0.32777 -0.31364 -0.30424 -0.29512 -0.27532 -0.26292 -0.24630 -0.22844 -0.22218 -0.21417 -0.21347 -0.14119 -0.07260 -0.05342 -0.04832 -0.01458 0.01023 0.04635 0.07622 0.08944 0.09435 0.09722 0.10113 0.11405 0.12315 0.12524 0.12754 0.13244 0.13428 0.13677 0.14233 0.14698 0.15583 0.15781 0.16553 0.16969 0.17730 0.18176 0.18411 0.18801 0.19446 0.20519 0.21454 0.22405 0.23122 0.24058 0.24752 0.25432 0.26074 0.26596 0.27313 0.27670 0.28022 0.29906 0.31083 0.31280 0.32540 0.32869 0.33633 0.34301 0.34778 0.35831 0.36326 0.36705 0.37611 0.38597 0.39004 0.40137 0.40857 0.41897 0.42235 0.43215 0.43884 0.45138 0.45734 0.46357 0.46959 0.47302 0.47322 0.48491 0.49612 0.50149 0.51330 0.51755 0.53609 0.54618 0.56319 0.58083 0.59369 0.62106 0.63128 0.63394 0.64012 0.66036 0.66900 0.67312 0.69675 0.71833 0.73546 0.75425 0.77365 0.78254 0.79461 0.80212 0.80935 0.82975 0.86311 0.87547 0.89905 0.90857 0.91217 0.92977 0.94580 0.95546 0.96562 0.97824 0.99843 1.02214 1.02672 1.04437 1.05840 1.07239 1.08334 1.09108 1.10879 1.11673 1.13475 1.16708 1.17536 1.21046 1.26214 1.27663 1.29119 1.30026 1.33331 1.36765 1.46335 1.62309 1.65729 1.70537 1.74967 1.84861 22.29786 22.36845 22.40631 22.49033 22.51487 22.53229 22.57408 22.60222 22.61771 22.63870 22.65098 22.68641 22.69507 22.72761 22.75549 41.51969 41.54061 41.56040 41.59026 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 O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.305817 -0.171536 -0.204137 -0.218533 -0.332157 -0.249067 0.248067 -0.428179 0.481190 -0.452749 -0.201035 -0.212495 0.118606 0.156401 -0.834689 -0.242815 -0.267976 0.246078 -0.767659 0.301584 0.290248 0.289878 0.264756 0.254658 0.240001 0.230734 0.245522 0.234147 0.262442 0.261696 0.245723 0.271828 0.245286 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O O O C C C C C C C C C C C C C C C -0.305817 -0.171536 -0.204137 -0.218533 -0.030573 0.041181 0.248067 -0.138301 0.481190 -0.187993 0.053623 0.027505 0.118606 0.156401 -0.124286 0.019627 -0.006280 0.246078 -0.004822 0.00000 -4.06188271e-02 2.57734995e-02 1.93204192e-01 1.98049360e+02 -2.25436817e+01 1.59396917e+02 4.75347246e+00 7.60849238e+00 1.24885661e+02 -32.2179 -12.5412 -11.7419 -5.3984 -0.0010 -0.0009 -0.0007 30.0023 57.6638 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 -32.1682 29.8583 57.6533 64.6297 84.2888 91.2700 109.3649 161.4902 188.8966 211.2681 239.9392 251.8453 264.2884 303.2315 327.0618 358.9767 378.0005 399.8598 441.3790 452.4899 471.5763 488.8023 512.4815 541.3839 575.8824 578.2230 582.1047 648.7483 655.4192 669.3642 695.4393 734.5350 745.5508 767.9462 785.9104 816.0404 839.0531 866.3244 886.7610 907.6573 925.8532 953.1937 963.3323 980.6908 1007.7114 1009.2278 1009.6911 1038.1096 1046.5336 1047.6341 1057.9024 1086.8796 1107.7357 1138.1685 1159.4753 1174.6440 1198.7770 1222.4951 1229.7102 1251.4672 1262.3406 1282.3087 1298.8766 1302.4704 1314.1921 1326.0833 1361.8044 1385.7776 1396.9560 1454.0237 1458.8908 1460.0415 1469.8190 1561.2555 1578.6451 1610.9715 1616.9865 1648.4944 1673.4946 2966.1384 3008.0221 3017.7944 3039.7728 3044.1531 3084.5891 3089.1963 3095.5069 3128.0125 3141.3118 3154.0422 3158.3114 3170.9576 3191.0160 1.1316 6.8283 6.1518 5.2884 5.6691 3.2158 3.8720 4.9626 1.1303 4.3881 4.8526 3.5825 5.3431 4.1693 3.2978 4.5569 4.6105 5.4307 3.7573 5.9709 5.1253 4.1898 4.3861 3.8392 3.4887 3.5872 3.0060 4.2759 4.2333 1.9365 5.6996 3.4485 2.5248 5.5550 2.0651 3.2449 4.2845 2.1181 3.2449 3.2308 1.6360 3.6706 3.9292 2.1786 2.0365 1.4097 1.5823 2.6397 1.6382 1.5874 2.9185 1.7439 1.6496 1.3115 1.3641 3.1025 2.9567 1.7196 1.6507 1.3726 1.9030 1.6328 1.5554 1.5821 2.2619 1.7302 2.0311 1.2197 1.2396 1.0637 1.0468 1.0466 1.0657 11.0854 9.6200 6.2977 7.1909 11.1232 7.0589 1.0372 1.0365 1.0838 1.0968 1.0850 1.0973 1.0901 1.0971 1.0862 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