Gaussian 09 GINC-KIMIK2019 CBGUSER 000164875 EM64L-G09RevD.01 11-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 294.1968999999998 0 1 AuxInfo=1/0/N:23,14,16,18,19,12,13,20,21,22,10,11,8,9,15,17,6,7,5,4,2,3,1/E:(21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1,21.1,22.1/rA:34OO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;s2s3;;s6;s6;s7;s6;s7;s8;s9;s11s12;s5s8;s10s13;s1s9;s10;s11;s15s18;s17s19;s1s4;s22;s12;s13;s14;s16;s18;s19;s20;s21;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9358.inp" -scrdir="/scratch/" chk=000164875.chk nprocshared=4 mem=7GB #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 000164875 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 16 16 16 16 14 12 12 12 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 2 3 4 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15 16 17 18 18 19 19 20 21 22 23 23 23 17 22 5 5 22 15 7 8 10 9 11 12 15 13 17 16 18 14 19 14 24 16 25 26 20 27 21 20 28 21 29 30 31 23 32 33 34 1.3656 1.4028 1.2518 1.2518 1.2239 1.4262 1.417 1.4143 1.4144 1.4145 1.4144 1.4014 1.4026 1.4013 1.4023 1.4014 1.4026 1.4013 1.4025 1.3962 1.0753 1.3962 1.0877 1.0887 1.3938 1.0882 1.3938 1.3938 1.088 1.3939 1.0879 1.0872 1.0869 1.5 1.0927 1.0936 1.0928 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 2 2 3 7 7 8 6 6 9 6 6 12 7 7 13 6 6 16 7 7 14 8 8 14 9 9 16 11 11 12 5 5 8 10 10 13 1 1 9 10 10 20 11 11 21 15 15 18 17 17 19 1 1 4 22 22 22 32 32 33 1 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 22 3 15 15 8 10 10 9 11 11 12 15 15 13 17 17 16 18 18 14 19 19 14 24 24 16 25 25 12 26 26 8 20 20 13 27 27 9 21 21 20 28 28 21 29 29 18 30 30 19 31 31 4 23 23 32 33 34 33 34 34 113.9539 122.5312 118.7329 118.7359 119.978 119.9995 120.0225 119.9764 119.9878 120.0358 119.2395 119.2998 121.4607 119.231 119.3001 121.469 119.2132 119.3027 121.4841 119.2305 119.2935 121.476 120.7785 129.868 109.3536 120.7839 121.3246 117.891 120.7858 120.2663 118.9479 122.1278 117.2762 120.596 120.796 120.5113 118.6927 121.4411 117.9778 120.5811 120.5935 120.5466 118.8599 120.5801 120.6035 118.8163 120.1855 122.5895 117.2251 120.2094 120.3743 119.4162 125.9203 109.8657 124.2139 109.7434 109.3803 109.7062 108.6366 110.6748 108.6703 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 22 22 17 17 2 2 3 3 8 8 10 10 7 7 10 10 7 7 8 8 6 6 11 11 6 6 9 9 6 6 15 15 6 6 12 12 7 7 17 17 7 7 13 13 6 6 18 18 6 6 16 16 7 7 19 19 7 7 14 14 8 8 24 24 9 9 25 25 5 5 8 8 1 1 9 9 10 10 28 28 11 11 29 29 1 1 1 4 4 4 1 1 1 1 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 22 22 22 22 22 22 17 17 22 22 15 15 15 15 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 15 15 15 15 13 13 13 13 17 17 17 17 16 16 16 16 18 18 18 18 14 14 14 14 19 19 19 19 14 14 14 14 16 16 16 16 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 21 23 23 23 23 23 23 9 21 4 23 8 20 8 20 9 11 9 11 12 15 12 15 16 18 16 18 13 17 13 17 14 19 14 19 14 24 14 24 5 20 5 20 16 25 16 25 1 21 1 21 13 27 13 27 20 28 20 28 12 26 12 26 21 29 21 29 11 26 11 26 10 27 10 27 18 30 18 30 19 31 19 31 15 30 15 30 17 31 17 31 32 33 34 32 33 34 90.0487 -89.9956 -0.1107 179.9966 179.9856 0.0017 -0.0374 179.9787 179.9914 -0.0092 0.0067 -179.9939 -0.0184 -179.9979 179.9663 -0.0132 -0.0046 -179.9856 -179.9894 0.0296 0.002 179.9893 -179.9974 -0.0102 0.0124 179.9897 -179.9882 -0.0109 0.0434 -179.9804 -179.9776 -0.0013 -179.9878 -0.0045 0.0331 -179.9835 -0.0128 -179.7591 -179.9998 0.2539 179.9684 0.0138 -0.0446 -179.9992 -0.0061 179.9472 179.9745 -0.0723 -0.0288 179.9901 179.9907 0.0096 0.0123 179.9945 -179.9645 0.0177 0.0287 -179.9783 -179.9945 -0.0015 -0.0407 179.9769 179.9786 -0.0038 0.015 -179.9391 179.7698 -0.1843 179.9897 -0.0084 0.0055 -179.9925 -179.9523 -0.0302 0.0038 179.9259 0.0114 -179.9905 179.9928 -0.0091 -0.0254 -179.9483 179.9815 0.0586 -60.5977 -179.6869 61.2053 119.5073 0.4182 -118.6897 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 198 204 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 34 34 34 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= 12880 NPrTT= 67677 LenC2= 11086 LenP2D= 36261. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 1.53D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00184 0.00715 0.01344 0.01600 0.01876 0.01906 0.01928 0.01966 0.01983 0.02001 0.02009 0.02018 0.02060 0.02079 0.02088 0.02093 0.02098 0.02099 0.02111 0.02111 0.02112 0.02129 0.02138 0.02170 0.02175 0.02434 0.02819 0.04101 0.07330 0.07423 0.09500 0.12700 0.14937 0.15933 0.15981 0.15989 0.16001 0.16016 0.16026 0.16106 0.16128 0.16484 0.20804 0.22384 0.22423 0.22663 0.22675 0.23334 0.24083 0.24357 0.24569 0.24729 0.24827 0.25009 0.25288 0.26118 0.27481 0.31492 0.32591 0.33135 0.34394 0.34515 0.34563 0.34964 0.35025 0.35039 0.35058 0.35098 0.35140 0.35260 0.36189 0.36607 0.37504 0.38772 0.40813 0.41676 0.41856 0.42534 0.43238 0.44100 0.44360 0.44601 0.44651 0.45025 0.45259 0.45381 0.45717 0.45995 0.46490 0.46892 0.48594 0.69169 0.76931 0.79894 0.82511 0.92170 RFO step: Lambda=-1.83168842D-07. 1 2 3 0.00096041 0.00000111 0.00000000 0.00000097 0.00000022 0.00000022 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 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 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 2.68891 2.68479 2.45098 2.44960 2.35230 2.80133 2.72378 2.74946 2.72754 2.72567 2.71985 2.73952 2.71781 2.72562 2.70191 2.72473 2.68810 2.71856 2.68262 2.61654 2.05661 2.61425 2.06445 2.07143 2.68095 2.07046 2.67150 2.63855 2.06932 2.65974 2.07048 2.06377 2.05889 2.85542 2.08598 2.07714 2.08557 2.19994 2.12974 2.05604 2.09740 2.10002 2.07463 2.10854 2.10015 2.09556 2.08748 2.05822 2.03804 2.18691 2.08241 2.06963 2.13115 2.08729 2.08445 2.11145 2.06872 2.08304 2.13143 2.11398 2.06709 2.10211 2.10304 2.06842 2.11172 2.12987 2.06766 2.08566 2.15755 1.99990 2.12573 2.11885 2.06416 2.10017 1.97976 2.17695 2.12647 2.10454 2.08414 2.09451 2.12501 2.07883 2.07934 2.10507 2.05912 2.11900 2.07474 2.09911 2.10934 2.17590 1.89407 2.21321 1.92300 1.91057 1.92388 1.91525 1.87408 1.91681 -3.13636 0.00663 0.00246 -3.13983 -3.08417 0.05787 0.06072 -3.08043 -3.13924 0.00258 0.00190 -3.13946 -0.00209 -3.13778 3.13996 0.00427 -0.00248 3.13894 3.13866 -0.00310 -0.00023 3.14149 3.14113 -0.00033 -0.00040 3.14087 3.14143 -0.00049 -0.00061 3.13781 3.13452 -0.01024 3.14021 -0.00186 0.00500 -3.13706 -0.00089 3.14094 3.14057 -0.00079 -3.13933 0.00091 0.00239 -3.14055 0.00141 -3.14037 -3.14001 0.00139 -0.00069 3.14034 3.14074 -0.00143 -0.00236 3.14076 3.13957 -0.00049 0.00080 -3.14075 -3.14113 0.00051 0.00288 -3.14026 -3.13548 0.00457 0.00030 -3.14110 -3.14154 0.00025 3.13934 -0.00197 -0.00182 3.14005 3.13946 -0.00223 -0.00062 3.14088 0.00314 -3.13875 -3.13788 0.00342 -0.00025 3.14144 3.14130 -0.00020 -1.04629 3.12918 1.01896 2.09459 -0.01314 -2.12335 -0.00013 0.00010 0.00005 -0.00002 -0.00006 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00002 -0.00002 0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00003 0.00000 -0.00003 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00001 -0.00019 0.00003 -0.00003 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 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0.00007 -0.00006 0.00006 -0.00008 0.00001 0.00010 0.00004 0.00008 -0.00015 0.00010 -0.00002 -0.00008 -0.00001 -0.00009 -0.00008 0.00002 0.00005 0.00001 -0.00001 0.00000 0.00000 -0.00014 0.00000 -0.00009 0.00006 0.00000 -0.00003 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00000 -0.00001 -0.00038 -0.00006 0.00002 0.00004 -0.00003 0.00001 0.00002 0.00000 0.00005 -0.00005 0.00000 -0.00005 0.00006 0.00001 0.00001 -0.00002 -0.00002 -0.00003 0.00005 -0.00006 0.00000 0.00006 0.00004 -0.00003 -0.00002 0.00000 -0.00005 0.00004 0.00000 0.00010 -0.00010 -0.00006 0.00003 0.00003 0.00001 -0.00003 0.00002 0.00023 -0.00026 0.00003 0.00002 0.00003 -0.00005 -0.00003 -0.00005 0.00008 0.00001 0.00006 -0.00008 0.00004 0.00011 -0.00015 -0.00006 -0.00009 0.00015 -0.00005 0.00009 -0.00014 0.00008 0.00002 0.00000 0.00085 0.00105 -0.00063 -0.00045 0.00012 0.00015 0.00013 0.00016 0.00006 0.00006 0.00005 0.00005 0.00004 0.00005 0.00005 0.00006 -0.00007 -0.00006 -0.00008 -0.00007 0.00000 0.00012 0.00001 0.00012 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0.00050 0.00049 0.00053 0.00052 -0.00006 -0.00007 0.00002 0.00000 0.00008 0.00017 0.00001 0.00010 -0.00013 -0.00012 -0.00006 -0.00005 0.00011 0.00000 0.00013 0.00002 0.00001 0.00007 0.00000 0.00005 -0.00003 0.00000 -0.00013 -0.00011 -0.00009 -0.00007 0.00001 0.00002 -0.00013 -0.00016 -0.00002 -0.00005 0.00015 -0.00013 0.00003 -0.00025 0.00011 0.00013 0.00011 0.00013 -0.00003 0.00000 -0.00002 0.00000 0.00004 -0.00005 -0.00001 -0.00011 -0.00001 -0.00007 0.00005 -0.00002 -0.00003 0.00006 -0.00006 0.00004 0.00002 0.00000 0.00005 0.00002 0.00001 -0.00002 0.00000 -0.00003 -0.00014 -0.00036 0.00017 -0.00005 0.00005 0.00008 0.00003 0.00006 -0.00010 0.00013 -0.00004 0.00019 0.00147 0.00123 0.00134 0.00162 0.00138 0.00149 2.68872 2.68521 2.45108 2.44962 2.35219 2.80134 2.72369 2.74949 2.72765 2.72568 2.71995 2.73938 2.71788 2.72566 2.70185 2.72475 2.68803 2.71846 2.68266 2.61658 2.05662 2.61422 2.06447 2.07143 2.68078 2.07046 2.67146 2.63863 2.06932 2.65972 2.07048 2.06378 2.05892 2.85542 2.08595 2.07713 2.08560 2.19955 2.12985 2.05591 2.09742 2.09997 2.07466 2.10856 2.10016 2.09558 2.08745 2.05827 2.03793 2.18697 2.08240 2.06971 2.13108 2.08724 2.08444 2.11150 2.06871 2.08300 2.13148 2.11398 2.06709 2.10211 2.10304 2.06836 2.11178 2.12986 2.06776 2.08557 2.15745 1.99988 2.12585 2.11887 2.06411 2.10021 1.98009 2.17670 2.12640 2.10453 2.08422 2.09443 2.12499 2.07879 2.07941 2.10505 2.05918 2.11896 2.07484 2.09919 2.10916 2.17571 1.89399 2.21348 1.92303 1.91066 1.92377 1.91538 1.87402 1.91673 -3.13477 0.00851 0.00192 -3.14023 -3.08366 0.05836 0.06125 -3.07991 -3.13930 0.00251 0.00192 -3.13946 -0.00201 -3.13761 3.13996 0.00437 -0.00261 3.13882 3.13861 -0.00315 -0.00012 3.14149 3.14126 -0.00031 -0.00038 3.14093 3.14142 -0.00045 -0.00064 3.13780 3.13439 -0.01035 3.14012 -0.00193 0.00502 -3.13704 -0.00103 3.14078 3.14055 -0.00083 -3.13919 0.00077 0.00242 -3.14080 0.00152 -3.14023 -3.13991 0.00152 -0.00071 3.14033 3.14071 -0.00143 -0.00232 3.14071 3.13956 -0.00060 0.00080 -3.14082 -3.14108 0.00049 0.00285 -3.14020 -3.13553 0.00461 0.00033 -3.14110 -3.14149 0.00027 3.13935 -0.00199 -0.00182 3.14002 3.13932 -0.00259 -0.00045 3.14082 0.00319 -3.13866 -3.13785 0.00348 -0.00036 3.14156 3.14126 -0.00001 -1.04482 3.13041 1.02030 2.09621 -0.01175 -2.12185 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000190 0.000025 0.005464 0.000960 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.929427e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 2 3 4 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15 16 17 18 18 19 19 20 21 22 23 23 23 17 22 5 5 22 15 7 8 10 9 11 12 15 13 17 16 18 14 19 14 24 16 25 26 20 27 21 20 28 21 29 30 31 23 32 33 34 1.4229 1.4207 1.297 1.2963 1.2448 1.4824 1.4414 1.455 1.4434 1.4424 1.4393 1.4497 1.4382 1.4423 1.4298 1.4419 1.4225 1.4386 1.4196 1.3846 1.0883 1.3834 1.0925 1.0962 1.4187 1.0956 1.4137 1.3963 1.095 1.4075 1.0957 1.0921 1.0895 1.511 1.1039 1.0992 1.1036 -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|-DE/DX = 0.0|-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 17 2 2 3 7 7 8 6 6 9 6 6 12 7 7 13 6 6 16 7 7 14 8 8 14 9 9 16 11 11 12 5 5 8 10 10 13 1 1 9 10 10 20 11 11 21 15 15 18 17 17 19 1 1 4 22 22 22 32 32 33 1 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 22 3 15 15 8 10 10 9 11 11 12 15 15 13 17 17 16 18 18 14 19 19 14 24 24 16 25 25 12 26 26 8 20 20 13 27 27 9 21 21 20 28 28 21 29 29 18 30 30 19 31 31 4 23 23 32 33 34 33 34 34 126.0471 122.0253 117.8023 120.1721 120.3221 118.8676 120.8102 120.3298 120.0665 119.6037 117.9274 116.771 125.3006 119.3131 118.5812 122.1057 119.5928 119.4299 120.9773 118.5288 119.3491 122.122 121.1221 118.4356 120.4421 120.4953 118.5119 120.9929 122.0327 118.468 119.4993 123.6183 114.5861 121.7956 121.4013 118.2676 120.3311 113.4319 124.7302 121.8379 120.5811 119.4124 120.0066 121.7542 119.1084 119.1374 120.6117 117.9788 121.4095 118.8738 120.27 120.8562 124.6701 108.5224 126.8075 110.1795 109.4677 110.2303 109.7358 107.377 109.8252 -DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 22 22 17 17 2 2 3 3 8 8 10 10 7 7 10 10 7 7 8 8 6 6 11 11 6 6 9 9 6 6 15 15 6 6 12 12 7 7 17 17 7 7 13 13 6 6 18 18 6 6 16 16 7 7 19 19 7 7 14 14 8 8 24 24 9 9 25 25 5 5 8 8 1 1 9 9 10 10 28 28 11 11 29 29 1 1 1 4 4 1 1 1 1 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 22 22 22 22 22 17 17 22 22 15 15 15 15 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 15 15 15 15 13 13 13 13 17 17 17 17 16 16 16 16 18 18 18 18 14 14 14 14 19 19 19 19 14 14 14 14 16 16 16 16 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 21 23 23 23 23 23 9 21 4 23 8 20 8 20 9 11 9 11 12 15 12 15 16 18 16 18 13 17 13 17 14 19 14 19 14 24 14 24 5 20 5 20 16 25 16 25 1 21 1 21 13 27 13 27 20 28 20 28 12 26 12 26 21 29 21 29 11 26 11 26 10 27 10 27 18 30 18 30 19 31 19 31 15 30 15 30 17 31 17 31 32 33 34 32 33 -179.7005 0.3797 0.1408 -179.8992 -176.7097 3.3156 3.4788 -176.4959 -179.8653 0.1479 0.1091 -179.8776 -0.1197 -179.7815 179.9064 0.2446 -0.1421 179.8482 179.8322 -0.1774 -0.0134 179.994 179.9735 -0.0192 -0.0227 179.9586 179.9904 -0.0283 -0.0352 179.7832 179.5948 -0.5869 179.9206 -0.1065 0.2867 -179.7403 -0.0512 179.9626 179.9412 -0.045 -179.8704 0.052 0.1371 -179.9404 0.0807 -179.9299 -179.9095 0.0799 -0.0393 179.9279 179.9509 -0.0818 -0.1352 179.9525 179.8841 -0.0282 0.0461 -179.9516 -179.9734 0.029 0.1651 -179.9235 -179.6496 0.2618 0.0174 -179.9718 -179.9967 0.0141 179.871 -0.113 -0.1042 179.9117 179.8778 -0.1277 -0.0356 179.9589 0.1796 -179.8369 -179.7875 0.196 -0.0145 179.991 179.9832 -0.0113 -59.9479 179.2886 58.3822 120.0109 -0.7526 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 294.1968999999998 AuxInfo=1/0/N:23,14,16,18,19,12,13,20,21,22,10,11,8,9,15,17,6,7,5,4,2,3,1/E:(21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1,21.1,22.1/rA:34OO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;s2s3;;s6;s6;s7;s6;s7;s8;s9;s11s12;s5s8;s10s13;s1s9;s10;s11;s15s18;s17s19;s1s4;s22;s12;s13;s14;s16;s18;s19;s20;s21;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.602239 0.000000 8.788043 2.195322 0.000000 2.340970 9.845606 9.053667 0.000000 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3.786526 2.467711 4.316565 2.847635 4.951467 1.419582 3.770657 4.289916 2.501313 5.752231 5.125044 2.429226 6.227548 0.000000 7.445131 2.682341 3.636936 9.501683 2.441356 2.842578 4.283532 2.496245 5.144053 2.448254 5.177182 3.853323 4.912080 4.963200 1.418695 3.769691 6.536595 1.396261 6.555662 0.000000 2.513017 8.906599 7.725160 2.896529 7.731464 4.307656 2.866320 5.190966 2.485028 5.166993 2.469658 4.939371 3.811274 3.793423 6.577999 4.938447 1.413699 6.556974 1.407472 7.149731 0.000000 1.420732 11.082998 10.315137 1.244781 10.057076 6.241369 4.989028 7.498171 3.748234 6.470889 5.275720 7.652042 4.167296 6.699607 8.704043 5.548393 2.534237 7.859143 4.466385 8.854266 3.064382 0.000000 2.380258 11.990919 11.438564 2.467078 11.054708 7.193707 6.091370 8.548365 4.716109 7.152761 6.594542 8.876413 4.703688 8.032362 9.639690 6.007497 3.764310 8.460891 5.914272 9.596277 4.529493 1.511025 0.000000 7.570967 4.044451 2.059222 8.791454 2.773783 3.471007 3.950141 2.188274 5.392424 4.700525 3.455600 1.088311 6.236327 2.151406 2.807403 5.953153 6.195287 4.977266 4.650695 4.217068 5.905192 8.699046 9.947674 0.000000 2.389476 8.441816 8.334887 4.739369 7.683867 3.968713 3.470832 5.423662 2.185888 3.459991 4.672919 6.235140 1.092462 5.927852 6.206232 2.159564 2.735278 4.650010 4.912303 5.887284 4.144627 3.655428 3.884878 7.305377 0.000000 6.321230 6.436212 4.533330 6.973806 5.141918 3.944673 3.461089 3.459315 4.671077 5.387870 2.185054 2.147886 5.934108 1.096154 4.708012 6.213838 4.903763 6.224965 2.726392 5.946713 4.129758 7.169167 8.581905 2.475836 6.846350 0.000000 4.793140 6.778169 7.284754 7.152550 6.333696 3.475107 3.946757 4.701959 3.451246 2.185341 5.385959 5.951455 2.155244 6.213068 4.902243 1.095639 4.664698 2.704908 6.196585 4.096455 5.919074 6.131279 6.346926 6.872814 2.499254 7.287947 0.000000 6.856510 4.693082 5.781024 9.142275 4.604197 3.466190 4.660943 3.982577 4.918453 2.180021 5.938523 5.430768 4.096196 6.219055 3.437275 2.717079 6.331760 1.095039 7.128322 2.162849 7.312868 8.263482 8.685954 6.058596 4.802365 7.299186 2.467068 0.000000 4.668027 8.470824 6.833004 4.699517 7.194469 4.666504 3.457915 4.948155 3.943284 5.926033 2.174607 4.110286 5.385565 2.730028 6.377571 6.195245 3.420688 7.138625 1.095650 7.325949 2.164056 5.150271 6.647013 4.806268 5.991145 2.495543 7.274165 8.086396 0.000000 8.487393 2.254624 3.870502 10.576829 2.576524 3.934223 5.375375 3.465835 6.213757 3.447120 6.237911 4.720438 5.890547 5.923843 2.158499 4.664662 7.615611 2.175220 7.627944 1.092098 8.241645 9.902221 10.592426 4.901711 6.817128 6.856676 4.809944 2.513092 8.370120 0.000000 2.782941 9.967501 8.707662 2.199809 8.775706 5.397172 3.955830 6.253933 3.468372 6.228842 3.457193 5.906961 4.687961 4.676328 7.652716 5.903719 2.176786 7.628508 2.177386 8.239185 1.089518 2.789535 4.298720 6.821923 4.837852 4.829856 6.834344 8.356806 2.499843 9.331122 0.000000 2.642091 11.880518 11.462687 3.171221 11.003768 7.167626 6.170822 8.552968 4.772005 6.999167 6.801662 8.983215 4.565874 8.228146 9.569193 5.789004 4.009664 8.250057 6.250112 9.432220 4.918439 2.156953 1.103852 10.060883 3.674106 8.843234 6.027689 8.399993 7.045247 10.394764 4.814084 0.000000 3.332189 13.026738 12.392072 2.623469 12.060827 8.206922 7.043259 9.530175 5.711135 8.227815 7.416165 9.770032 5.788665 8.842836 10.664052 7.102761 4.635724 9.548616 6.589979 10.666274 5.182806 2.144396 1.099173 10.826265 4.983995 9.304230 7.443270 9.784714 7.203268 11.671872 4.741452 1.801696 0.000000 2.630351 11.875761 11.436869 3.179687 10.988790 7.152866 6.157179 8.537682 4.758455 6.984423 6.789685 8.968942 4.551318 8.215801 9.554298 5.774361 3.998751 8.235691 6.240758 9.417963 4.910333 2.157433 1.103635 10.045653 3.659776 8.832145 6.013547 8.385865 7.037434 10.381139 4.809396 1.778814 1.802507 0.000000 0.7120509 0.1354064 0.1138612 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= 241 241 241 241 241 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 12880 NPrTT= 67677 LenC2= 10886 LenP2D= 35449. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 1.64D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 238 238 238 239 239 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1046.29754931232 -1046.44535233144 -0.147803019125 -1046.58718292378 -0.141830592332 -1043.47349628040 3.113686643379 -1046.29441115073 -2.820914870336 -1046.69741488981 -0.403003739076 -1046.55276154966 0.144653340152 -1046.75528101080 -0.202519461144 -1046.77389497816 -0.018613967362 -1046.77827903808 -0.004384059915 -1046.77928185843 -0.001002820351 -1046.77939994923 -0.000118090802 -1046.77940820221 -0.000008252977 -1046.77920946959 0.000198732617 -1046.77920941473 0.000000054860 -1046.77920960130 -0.000000186563 -1046.77920987611 -0.000000274814 -1046.77921016845 -0.000000292343 -1046.77921018026 -0.000000011807 -1046.77921018099 -0.000000000726 -1046.77921018119 -0.000000000206 -1046.77921018117 0.000000000018 -1046.77921018 22 1.043739908083e+03 -6.039724974979e+03 2.150781733765e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=516428547. IVT= 212154 IEndB= 212154 NGot= 939524096 MDV= 431192562 LenX= 431192562 LenY= 431128617 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.76436889e+00 6.07324447e-01 7.55172274e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 8 8 8 8 7 6 6 6 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 -0.022898453 0.016665168 0.005560340 0.044992156 0.036654093 -0.002861967 0.018145657 -0.052601171 -0.004334810 0.019892022 -0.009956493 -0.021663590 -0.014238663 0.006555586 0.001749012 -0.006467812 -0.004042387 0.000504625 0.005618414 0.001842612 0.000324955 0.016141153 -0.006111217 -0.001939450 -0.008354983 -0.004220577 0.001411306 0.009075857 0.004441231 -0.000914350 -0.012640866 -0.006434637 0.000747912 -0.034281832 -0.059773823 0.000693248 0.011905360 0.038129733 0.000115080 0.022176859 0.005039537 -0.002011405 -0.006434689 0.018644080 0.001516198 -0.036519201 0.004666987 0.004070371 0.028582850 -0.029008009 0.003022202 0.011052309 0.005608001 -0.000751229 -0.008889587 -0.007135359 0.001182354 -0.000059950 0.022784608 0.001103529 -0.003850023 -0.009155938 0.001129624 -0.033942389 0.017181094 0.005379741 -0.001856308 0.000326469 -0.004153832 0.013610353 0.011839558 -0.000862714 -0.005644679 -0.000952395 0.001028693 -0.001244056 -0.004422430 -0.000087982 0.002198238 0.004833727 -0.000052569 -0.002027038 0.004509245 0.000377381 0.002341725 -0.004917274 -0.000555101 0.006868201 -0.004494406 -0.000953028 -0.005966685 -0.000352732 0.000407550 -0.004184145 -0.000834924 0.007387768 -0.001158335 0.000607337 -0.003898257 -0.001941462 0.004084705 0.007328395 0.059773823 0.014936919 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1046.81647610355 -1046.81681914285 -0.000343039301 -1046.81682110061 -0.000001957766 -1046.81662929666 0.000191803948 -1046.81659580363 0.000033493037 -1046.81662930891 -0.000033505280 -1046.81663109228 -0.000001783368 -1046.81663131788 -0.000000225602 -1046.81663139607 -0.000000078194 -1046.81663139776 -0.000000001694 -1046.81663139793 -0.000000000162 -1046.81663139803 -0.000000000100 -1046.81663139803 -0.000000000005 -1046.81663140 13 1.041953475196e+03 -5.928666364707e+03 2.096360462034e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=516428547. IVT= 212154 IEndB= 212154 NGot= 939524096 MDV= 431192562 LenX= 431192562 LenY= 431128617 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.841786 -18.791869 -18.789470 -18.787990 -14.202357 -10.063563 -10.000103 -9.975823 -9.955794 -9.947398 -9.946945 -9.946752 -9.944339 -9.938907 -9.934213 -9.933449 -9.933295 -9.931796 -9.931174 -9.930225 -9.929690 -9.928575 -9.919402 -1.097705 -1.039666 -0.971848 -0.940265 -0.840614 -0.807984 -0.781562 -0.763203 -0.734979 -0.720963 -0.703746 -0.691613 -0.683395 -0.639797 -0.613028 -0.597419 -0.583998 -0.563919 -0.551335 -0.510106 -0.492204 -0.486744 -0.484392 -0.470255 -0.461963 -0.458672 -0.446881 -0.444819 -0.428915 -0.426603 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0.000007137 0.000006787 -0.000007399 0.000001242 0.000001050 0.000000097 -0.000004779 0.000004656 -0.000004204 294.1968999999998 AuxInfo=1/0/N:23,14,16,18,19,12,13,20,21,22,10,11,8,9,15,17,6,7,5,4,2,3,1/E:(21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1,21.1,22.1/rA:34OO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;s2s3;;s6;s6;s7;s6;s7;s8;s9;s11s12;s5s8;s10s13;s1s9;s10;s11;s15s18;s17s19;s1s4;s22;s12;s13;s14;s16;s18;s19;s20;s21;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000164875 EM64L-G09RevD.01 11-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C18H11NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 294.1968999999998 0 1 AuxInfo=1/0/N:23,14,16,18,19,12,13,20,21,22,10,11,8,9,15,17,6,7,5,4,2,3,1/E:(21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1,21.1,22.1/rA:34OO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;s2s3;;s6;s6;s7;s6;s7;s8;s9;s11s12;s5s8;s10s13;s1s9;s10;s11;s15s18;s17s19;s1s4;s22;s12;s13;s14;s16;s18;s19;s20;s21;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11781.inp" -scrdir="/scratch/" chk=000164875-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 000164875 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 16 16 16 16 14 12 12 12 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000229 0.000046 0.088518 0.012404 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.180516e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1743.5358151378 252 596 252 79 79 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 34 34 34 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 294.1968999999998 AuxInfo=1/0/N:23,14,16,18,19,12,13,20,21,22,10,11,8,9,15,17,6,7,5,4,2,3,1/E:(21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1,21.1,22.1/rA:34OO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;s2s3;;s6;s6;s7;s6;s7;s8;s9;s11s12;s5s8;s10s13;s1s9;s10;s11;s15s18;s17s19;s1s4;s22;s12;s13;s14;s16;s18;s19;s20;s21;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.720266 0.000000 9.069358 2.268409 0.000000 2.362199 11.554704 10.558395 0.000000 8.732042 1.297002 1.296275 10.449316 0.000000 4.885788 4.841949 4.376329 6.756170 3.861546 0.000000 3.718701 6.167930 5.350978 5.387077 5.081967 1.441365 0.000000 6.198080 3.716112 2.932037 7.875842 2.574246 1.454951 2.512353 0.000000 2.384746 7.339962 6.736129 4.365342 6.349701 2.501518 1.442360 3.832636 0.000000 5.051862 4.987948 5.158793 7.211496 4.319532 1.443353 2.483864 2.520195 2.866619 0.000000 4.256340 6.567391 5.259350 5.339491 5.343041 2.495550 1.439282 2.897021 2.490578 3.804430 0.000000 6.497361 4.386548 2.803109 7.800967 3.097107 2.488817 2.861843 1.449690 4.304122 3.822073 2.469764 0.000000 2.763470 7.408193 7.243362 5.083176 6.611373 2.876390 2.489532 4.331329 1.442338 2.464008 3.804229 5.174691 0.000000 5.693711 5.766609 4.122695 6.689732 4.480191 2.848537 2.473640 2.468542 3.794676 4.291780 1.438599 1.384611 4.963086 0.000000 7.348210 2.381866 2.410276 9.179994 1.482401 2.463810 3.795177 1.438205 4.964857 2.842387 4.333153 2.565089 5.138747 3.813638 0.000000 4.146869 6.389184 6.582458 6.459158 5.760909 2.493528 2.851278 3.831516 2.453420 1.441863 4.290406 4.981608 1.383402 5.147989 4.284235 0.000000 1.422912 8.616306 7.780991 2.968846 7.550717 3.794054 2.469390 4.981594 1.429787 4.296134 2.837382 5.134654 2.513307 4.275838 6.235991 3.769618 0.000000 6.438426 4.077161 4.842293 8.628496 3.747519 2.474751 3.783006 2.887546 4.289097 1.422484 4.970047 4.335824 3.760551 5.152551 2.445327 2.492739 5.718604 0.000000 3.768601 7.977949 6.571724 4.258459 6.741263 3.786526 2.467710 4.316565 2.847635 4.951467 1.419582 3.770657 4.289915 2.501313 5.752230 5.125043 2.429226 6.227548 0.000000 7.445131 2.682342 3.636936 9.501683 2.441356 2.842578 4.283532 2.496245 5.144053 2.448254 5.177181 3.853323 4.912080 4.963199 1.418696 3.769691 6.536594 1.396260 6.555662 0.000000 2.513018 8.906599 7.725160 2.896530 7.731464 4.307656 2.866320 5.190966 2.485028 5.166993 2.469658 4.939371 3.811273 3.793423 6.577998 4.938446 1.413699 6.556974 1.407471 7.149730 0.000000 1.420732 11.082998 10.315137 1.244782 10.057076 6.241370 4.989028 7.498171 3.748234 6.470889 5.275720 7.652042 4.167296 6.699608 8.704043 5.548392 2.534237 7.859143 4.466385 8.854265 3.064383 0.000000 2.380258 11.990919 11.438564 2.467078 11.054708 7.193707 6.091370 8.548364 4.716108 7.152761 6.594542 8.876412 4.703687 8.032361 9.639689 6.007496 3.764310 8.460892 5.914272 9.596277 4.529493 1.511025 0.000000 7.570967 4.044451 2.059222 8.791454 2.773782 3.471006 3.950140 2.188273 5.392423 4.700524 3.455600 1.088311 6.236327 2.151406 2.807403 5.953152 6.195287 4.977266 4.650695 4.217068 5.905191 8.699046 9.947674 0.000000 2.389476 8.441816 8.334886 4.739369 7.683867 3.968714 3.470832 5.423662 2.185888 3.459991 4.672918 6.235140 1.092462 5.927851 6.206232 2.159564 2.735277 4.650010 4.912302 5.887284 4.144626 3.655428 3.884877 7.305376 0.000000 6.321231 6.436211 4.533329 6.973806 5.141918 3.944673 3.461089 3.459315 4.671077 5.387871 2.185054 2.147886 5.934108 1.096154 4.708012 6.213838 4.903764 6.224966 2.726393 5.946713 4.129758 7.169168 8.581905 2.475836 6.846350 0.000000 4.793140 6.778169 7.284753 7.152550 6.333696 3.475107 3.946757 4.701959 3.451247 2.185341 5.385959 5.951456 2.155245 6.213068 4.902243 1.095640 4.664698 2.704908 6.196584 4.096455 5.919075 6.131279 6.346926 6.872814 2.499255 7.287948 0.000000 6.856510 4.693083 5.781024 9.142275 4.604198 3.466190 4.660943 3.982578 4.918453 2.180021 5.938523 5.430768 4.096197 6.219055 3.437275 2.717079 6.331760 1.095039 7.128322 2.162849 7.312868 8.263482 8.685954 6.058596 4.802365 7.299186 2.467067 0.000000 4.668027 8.470824 6.833004 4.699517 7.194469 4.666504 3.457915 4.948155 3.943284 5.926034 2.174608 4.110286 5.385564 2.730029 6.377571 6.195245 3.420689 7.138626 1.095651 7.325950 2.164056 5.150271 6.647013 4.806268 5.991145 2.495543 7.274165 8.086397 0.000000 8.487394 2.254624 3.870502 10.576830 2.576523 3.934223 5.375376 3.465835 6.213758 3.447120 6.237911 4.720438 5.890548 5.923842 2.158499 4.664662 7.615611 2.175220 7.627944 1.092098 8.241645 9.902221 10.592426 4.901711 6.817129 6.856676 4.809945 2.513092 8.370121 0.000000 2.782941 9.967500 8.707662 2.199810 8.775705 5.397172 3.955829 6.253932 3.468372 6.228842 3.457193 5.906961 4.687960 4.676328 7.652716 5.903719 2.176786 7.628508 2.177386 8.239184 1.089518 2.789536 4.298720 6.821923 4.837851 4.829856 6.834344 8.356806 2.499842 9.331122 0.000000 2.642091 11.880519 11.462688 3.171221 11.003768 7.167626 6.170822 8.552968 4.772005 6.999168 6.801662 8.983215 4.565874 8.228147 9.569193 5.789004 4.009664 8.250058 6.250112 9.432220 4.918439 2.156953 1.103852 10.060883 3.674106 8.843235 6.027690 8.399994 7.045247 10.394764 4.814084 0.000000 3.332189 13.026737 12.392071 2.623469 12.060827 8.206922 7.043259 9.530174 5.711135 8.227815 7.416164 9.770031 5.788664 8.842835 10.664052 7.102760 4.635724 9.548616 6.589978 10.666273 5.182805 2.144395 1.099172 10.826264 4.983995 9.304230 7.443270 9.784714 7.203268 11.671872 4.741452 1.801695 0.000000 2.630351 11.875761 11.436869 3.179687 10.988790 7.152867 6.157180 8.537683 4.758455 6.984423 6.789685 8.968942 4.551318 8.215801 9.554298 5.774361 3.998751 8.235692 6.240757 9.417962 4.910334 2.157433 1.103635 10.045653 3.659776 8.832145 6.013547 8.385865 7.037434 10.381139 4.809395 1.778814 1.802507 0.000000 C18H11NO4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 294.1968999999998 AuxInfo=1/0/N:23,14,16,18,19,12,13,20,21,22,10,11,8,9,15,17,6,7,5,4,2,3,1/E:(21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1,21.1,22.1/rA:34OO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;s2s3;;s6;s6;s7;s6;s7;s8;s9;s11s12;s5s8;s10s13;s1s9;s10;s11;s15s18;s17s19;s1s4;s22;s12;s13;s14;s16;s18;s19;s20;s21;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7120510 0.1354064 0.1138612 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= 12880 NPrTT= 67677 LenC2= 10886 LenP2D= 35449. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 1.64D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 239 239 239 239 239 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1046.33012969462 -1046.46866624053 -0.138536545903 -1046.61719103653 -0.148524796000 -1043.05004132190 3.567149714628 -1046.39627306685 -3.346231744947 -1046.72594634954 -0.329673282690 -1046.64299742904 0.082948920491 -1046.74876434079 -0.105766911748 -1046.76520537334 -0.016441032551 -1046.81288669937 -0.047681326024 -1046.81579139917 -0.002904699799 -1046.81668757463 -0.000896175458 -1046.81672520827 -0.000037633650 -1046.81673218457 -0.000006976295 -1046.81662504961 0.000107134962 -1046.81662450025 0.000000549355 -1046.81662533086 -0.000000830612 -1046.81662535939 -0.000000028526 -1046.81662571837 -0.000000358976 -1046.81662581185 -0.000000093482 -1046.81662581293 -0.000000001083 -1046.81662581306 -0.000000000133 -1046.81662581311 -0.000000000043 -1046.81662581307 0.000000000039 -1046.81662581 24 1.041953549022e+03 -5.928666621312e+03 2.096360631339e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=516428959. IVT= 212566 IEndB= 212566 NGot= 939524096 MDV= 431192150 LenX= 431192150 LenY= 431128205 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= 31878 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 939523500 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=516226695. 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.37D-14 1.00D-09 XBig12= 3.13D+03 5.00D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.37D-14 1.00D-09 XBig12= 8.00D+02 7.20D+00. 102 vectors produced by pass 2 Test12= 1.37D-14 1.00D-09 XBig12= 3.61D+00 2.23D-01. 102 vectors produced by pass 3 Test12= 1.37D-14 1.00D-09 XBig12= 3.93D-03 6.19D-03. 92 vectors produced by pass 4 Test12= 1.37D-14 1.00D-09 XBig12= 1.14D-06 1.40D-04. 26 vectors produced by pass 5 Test12= 1.37D-14 1.00D-09 XBig12= 1.23D-10 1.65D-06. 2 vectors produced by pass 6 Test12= 1.37D-14 1.00D-09 XBig12= 2.01D-14 1.35D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 528 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 265.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 456.320 -22.712 254.678 0.229 -0.310 84.480 1180.762 -148.071 679.096 1.732 -3.761 131.374 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3334.300S 2017-09-11T23:39:12.000+02:00 -18.84179 -18.79187 -18.78947 -18.78799 -14.20236 -10.06357 -10.00010 -9.97582 -9.95579 -9.94739 -9.94694 -9.94675 -9.94433 -9.93890 -9.93421 -9.93345 -9.93329 -9.93180 -9.93118 -9.93022 -9.92969 -9.92857 -9.91939 -1.09771 -1.03967 -0.97185 -0.94026 -0.84061 -0.80798 -0.78156 -0.76320 -0.73498 -0.72096 -0.70374 -0.69161 -0.68339 -0.63980 -0.61303 -0.59742 -0.58400 -0.56392 -0.55133 -0.51010 -0.49220 -0.48674 -0.48439 -0.47025 -0.46196 -0.45867 -0.44688 -0.44482 -0.42892 -0.42660 -0.42042 -0.41105 -0.40959 -0.39858 -0.39238 -0.38683 -0.38186 -0.37735 -0.37465 -0.36267 -0.35367 -0.34847 -0.33620 -0.33325 -0.32158 -0.31716 -0.30776 -0.28787 -0.26668 -0.25879 -0.25429 -0.25203 -0.24749 -0.23789 -0.22579 -0.20545 -0.13846 -0.09721 -0.08220 -0.06886 -0.06091 -0.03573 -0.00426 0.03546 0.03894 0.06131 0.07272 0.08281 0.09061 0.09966 0.10165 0.10416 0.11390 0.12574 0.13366 0.13858 0.14512 0.14720 0.15253 0.15454 0.16317 0.16764 0.17405 0.17434 0.18814 0.19606 0.20670 0.20905 0.22178 0.22264 0.22587 0.23422 0.23484 0.23721 0.24633 0.25271 0.25502 0.26299 0.26643 0.27479 0.28090 0.29339 0.29630 0.30101 0.30429 0.31120 0.31284 0.31967 0.32143 0.32206 0.33547 0.33707 0.34626 0.35032 0.35520 0.35677 0.36185 0.36545 0.37116 0.37254 0.37555 0.38291 0.39861 0.39907 0.40687 0.41452 0.41882 0.42194 0.43215 0.45169 0.45318 0.46881 0.47389 0.48753 0.49056 0.50534 0.51413 0.51612 0.53635 0.53890 0.54259 0.56660 0.57305 0.58501 0.58545 0.59138 0.60849 0.61823 0.63004 0.63356 0.63830 0.65250 0.65797 0.67338 0.67582 0.68802 0.68971 0.71316 0.72054 0.73833 0.74007 0.74327 0.79486 0.79526 0.80858 0.81941 0.84281 0.85933 0.87176 0.89271 0.91389 0.93481 0.94025 0.94267 0.95014 0.95968 0.98471 0.99285 0.99410 1.00784 1.03183 1.04977 1.06302 1.07346 1.08900 1.09802 1.13513 1.14571 1.16824 1.18033 1.20349 1.23119 1.24846 1.26305 1.29277 1.30779 1.31963 1.38337 1.39845 1.40612 1.45038 1.46242 1.58853 1.63947 1.68945 1.77974 22.21078 22.34762 22.46423 22.49779 22.50646 22.56618 22.58295 22.58809 22.60077 22.62617 22.67353 22.68829 22.70865 22.74394 22.75339 22.76029 22.76710 22.80305 31.35412 41.46568 41.48621 41.49752 41.57072 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 O O O O N C C C 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 -0.286975 -0.216646 -0.225213 -0.212407 0.019105 0.058120 0.052293 0.295565 0.180930 0.503502 0.508355 -0.429837 -0.414336 -0.488557 0.205707 -0.473786 0.204281 -0.473549 -0.468943 -0.442674 -0.352313 0.265970 -0.750503 0.309992 0.270741 0.248450 0.249535 0.252157 0.252675 0.289808 0.305407 0.255048 0.253200 0.254896 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O O O N C C C C C C C C C C C C C C C C C C -0.286975 -0.216646 -0.225213 -0.212407 0.019105 0.058120 0.052293 0.295565 0.180930 0.503502 0.508355 -0.119845 -0.143595 -0.240107 0.205707 -0.224250 0.204281 -0.221392 -0.216268 -0.152867 -0.046906 0.265970 0.012642 0.00000 2.61742433e+00 1.27111431e+00 8.97770189e-03 4.56320412e+02 -2.27122287e+01 2.54678494e+02 2.28544073e-01 -3.09728262e-01 8.44802820e+01 -10.2678 -6.5093 -4.4144 -0.0009 -0.0006 -0.0005 4.0969 24.2228 38.4743 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -10.0537 24.1649 38.4477 64.6793 78.5825 106.8738 107.8812 147.3896 203.9585 207.7306 220.6707 257.6765 267.8051 297.9085 332.3236 333.8742 356.7084 425.5997 439.3312 468.9650 476.4339 500.4996 507.2634 509.1349 525.2173 549.1250 555.7949 577.2701 609.9631 623.5896 639.4931 688.4039 692.5458 697.6143 713.8970 732.7910 739.7683 767.7228 810.7819 816.6713 830.2464 834.2076 843.4016 883.6566 886.4828 954.7257 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