Gaussian 09 GINC-KIMIK2072 CBGUSER 000100917 EM64L-G09RevD.01 25-Jul-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 358.2390999999997 0 1 AuxInfo=1/0/N:20,21,17,18,22,23,25,26,15,16,28,27,19,24,10,11,9,14,7,8,12,13,6,5,1,2,3,4/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,26.1,27.1/rA:45OO1O1OONC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s6s7;;s10;s2s7s10;s3s8s11;s1s8;s9;s14s15;s10;s11;s6;s17;s18s20;s19;s19;s4;s22s24;s23s24;s4;s5s27;s15;s6;s16;s17;s18;s20;s21;s22;s23;s25;s26;s1;s27;s27;s28;s28;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13938.inp" -scrdir="/scratch/" chk=000100917.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000100917 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 16 16 16 16 16 14 12 12 12 12 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 1 1 1 1 1 1 15.9949146 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 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 2 3 4 4 5 5 6 6 6 7 7 7 8 8 9 10 10 10 11 11 14 15 15 16 17 17 18 18 19 19 20 20 21 22 22 23 23 24 24 25 26 27 27 27 28 28 14 40 12 13 24 27 28 45 9 19 30 8 9 12 13 14 15 11 12 17 13 18 16 16 29 31 20 32 21 33 22 23 21 34 35 25 36 26 37 25 26 38 39 28 41 42 43 44 1.3633 0.9689 1.2246 1.2246 1.361 1.4268 1.4225 0.9726 1.4139 1.406 1.0156 1.3965 1.4 1.4772 1.4772 1.4001 1.3952 1.3965 1.4771 1.4 1.4771 1.4002 1.3952 1.3935 1.0866 1.087 1.3952 1.0866 1.3952 1.0867 1.3969 1.3972 1.3935 1.0862 1.0861 1.3949 1.0872 1.3948 1.0867 1.395 1.3949 1.0859 1.0866 1.5165 1.0978 1.0954 1.0945 1.0934 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 14 24 28 9 9 19 8 8 9 7 7 13 6 6 7 11 11 12 10 10 13 2 2 7 3 3 8 1 1 8 9 9 16 14 14 15 10 10 20 11 11 21 6 6 22 17 17 21 18 18 20 19 19 25 19 19 26 4 4 25 22 22 24 23 23 24 4 4 4 28 28 41 5 5 5 27 27 43 1 4 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 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 40 27 45 19 30 30 9 12 12 13 14 14 7 15 15 12 17 17 13 18 18 7 10 10 8 11 11 8 16 16 16 29 29 15 31 31 20 32 32 21 33 33 22 23 23 21 34 34 20 35 35 25 36 36 26 37 37 25 26 26 24 38 38 24 39 39 28 41 42 41 42 42 27 43 44 43 44 44 110.7727 117.0775 107.4758 132.5293 113.6906 113.7113 119.9204 120.4706 119.6089 120.4859 119.9111 119.603 123.163 116.8526 119.9844 120.4804 119.9169 119.6027 120.4815 119.9139 119.6046 122.3493 118.606 119.0445 121.7539 119.2091 119.037 122.8448 117.1731 119.982 120.0973 122.0633 117.8116 120.1047 120.3786 119.5153 119.9806 121.4795 118.5398 119.985 121.4255 118.5895 120.1737 120.1402 119.686 120.1084 119.9439 119.9476 120.095 119.9505 119.9544 120.1582 120.5507 119.2899 120.1609 121.563 118.2563 120.0136 119.9891 119.9973 120.0013 117.6408 122.3359 119.9963 119.6979 120.3048 109.0495 110.9236 109.5168 107.4291 109.9523 109.9392 109.0417 107.732 108.6876 111.1419 111.1584 108.9861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 40 40 27 27 24 24 24 45 45 45 19 19 30 30 9 9 30 30 9 9 12 12 8 8 12 12 8 8 9 9 7 7 14 14 7 7 13 13 6 6 7 7 12 12 17 17 11 11 17 17 11 11 12 12 10 10 18 18 10 10 13 13 1 1 8 8 9 9 29 29 10 10 32 32 11 11 33 33 6 6 23 23 6 6 22 22 17 17 34 34 19 19 36 36 19 19 37 37 4 4 26 26 4 4 25 25 4 4 4 41 41 41 42 42 42 1 1 4 4 4 4 4 5 5 5 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 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 27 27 27 27 27 27 27 27 27 14 14 24 24 27 27 27 28 28 28 9 9 9 9 19 19 19 19 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 11 11 11 11 12 12 12 12 17 17 17 17 13 13 13 13 18 18 18 18 16 16 16 16 16 16 16 16 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 21 21 21 21 25 25 25 25 26 26 26 26 25 25 25 25 26 26 26 26 28 28 28 28 28 28 28 28 28 8 16 25 26 28 41 42 27 43 44 7 15 7 15 22 23 22 23 13 14 13 14 6 15 6 15 2 10 2 10 3 11 3 11 1 16 1 16 16 29 16 29 13 18 13 18 2 7 2 7 20 32 20 32 3 8 3 8 21 33 21 33 15 31 15 31 14 31 14 31 21 34 21 34 20 35 20 35 25 36 25 36 26 37 26 37 18 35 18 35 24 38 24 38 24 39 24 39 22 38 22 38 23 39 23 39 5 43 44 5 43 44 5 43 44 0.0307 179.9768 -30.0016 150.0697 -150.968 -32.8513 88.6739 -57.9757 62.7514 -179.2967 -149.9385 30.0592 33.3324 -146.67 -150.0543 29.9932 26.6743 -153.2782 179.9771 -0.0302 -0.0356 179.957 -179.9894 0.013 0.0232 -179.9743 179.8977 0.0342 -0.115 -179.9785 179.9721 0.0184 -0.0205 -179.9742 179.9709 0.0262 -0.0364 -179.9811 -179.9894 1.9675 0.0083 -178.0348 -0.0015 -179.9845 179.9916 0.0086 -179.8839 -0.0152 0.1229 179.9916 -0.0109 -179.9993 179.9823 -0.0061 -179.9544 0.0005 0.0287 179.9836 0.0087 179.9941 -179.9745 0.0109 -179.9527 -0.3779 -0.0049 179.5699 -0.0124 -179.5909 178.1127 -1.4658 -0.0041 -179.985 179.9846 0.0037 -0.0238 179.9985 179.9904 0.0127 -179.9518 0.4501 0.0009 -179.5972 179.9596 1.6056 0.0068 -178.3471 0.0215 179.9992 -179.9976 -0.0199 -0.0097 -178.3426 179.5935 1.2605 -0.0058 -179.6454 178.402 -1.2377 -179.9179 -1.6657 0.0108 178.2629 179.9256 -0.4369 -0.003 179.6344 59.1178 -59.4967 178.9222 -61.1734 -179.788 58.631 179.2078 60.5933 -60.9878 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 251 270 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 45 45 45 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= 20503 NPrTT= 106669 LenC2= 15577 LenP2D= 48262. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 1.18D-04 NBF= 314 NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00438 0.00548 0.01105 0.01155 0.01378 0.01396 0.01594 0.01642 0.01723 0.01739 0.01803 0.01846 0.01886 0.01953 0.01990 0.02056 0.02090 0.02114 0.02120 0.02121 0.02135 0.02141 0.02147 0.02151 0.02155 0.02156 0.02157 0.02157 0.02160 0.02161 0.02164 0.02167 0.02183 0.02198 0.02551 0.04007 0.05139 0.05703 0.05835 0.05959 0.06470 0.10974 0.11429 0.11553 0.13321 0.13810 0.14521 0.14825 0.15931 0.15986 0.15993 0.15999 0.16000 0.16000 0.16001 0.16012 0.16033 0.16158 0.18671 0.21466 0.21770 0.21996 0.22095 0.22341 0.22480 0.22595 0.22646 0.23104 0.23260 0.24278 0.24500 0.24674 0.24835 0.24998 0.25001 0.25050 0.25651 0.27953 0.29514 0.30569 0.30742 0.32186 0.33571 0.34015 0.34204 0.34283 0.34481 0.34795 0.35096 0.35165 0.35171 0.35193 0.35203 0.35214 0.35245 0.35265 0.35299 0.36050 0.36324 0.38441 0.39242 0.41189 0.41601 0.41915 0.42035 0.42177 0.43030 0.43389 0.44490 0.44731 0.45181 0.45488 0.45877 0.45982 0.46050 0.46132 0.46317 0.46361 0.46519 0.46715 0.47021 0.50895 0.52776 0.53590 0.55011 0.70872 0.80433 0.88877 0.95619 RFO step: Lambda=-1.09489062D-06. 1 2 3 0.00173775 0.00000187 0.00000000 0.00000111 0.00000040 0.00000040 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 2.58156 2.00085 2.46255 2.47385 2.65334 2.79278 2.76538 1.87420 2.61384 2.68421 1.99112 2.72432 2.72619 2.76363 2.76030 2.70156 2.72717 2.69996 2.80818 2.68006 2.78229 2.68161 2.70268 2.62548 2.06532 2.06691 2.66008 2.06752 2.65823 2.06774 2.68075 2.69216 2.68460 2.06980 2.06944 2.66421 2.07013 2.65376 2.06762 2.67780 2.67810 2.06625 2.06774 2.88668 2.09389 2.09651 2.09737 2.08426 1.84785 2.06337 1.87777 2.24671 1.94779 2.08617 2.08235 2.08989 2.11094 2.12309 2.10132 2.05877 2.08104 2.13077 2.07035 2.11674 2.08269 2.08375 2.09226 2.09465 2.09627 2.12915 2.08444 2.06954 2.10135 2.10744 2.07439 2.12743 2.07022 2.08536 2.12164 2.07778 2.08290 2.10382 2.06129 2.11794 2.09971 2.05988 2.12360 2.09602 2.06299 2.12418 2.06202 2.14814 2.07074 2.09889 2.09287 2.09143 2.09441 2.09536 2.09341 2.11447 2.07964 2.08903 2.10300 2.09671 2.08246 2.17316 2.01806 2.09195 2.08627 2.08044 2.11644 2.09959 2.10969 2.07371 1.83922 1.91349 1.92061 1.92727 1.94453 1.91732 1.94806 1.94273 1.84357 1.91046 1.91647 1.90107 0.00155 3.12288 -0.01715 3.11832 -3.08731 -1.01311 1.09754 -0.97037 1.16997 -3.05246 -2.97133 0.21957 0.09248 -2.99981 -2.55898 0.65629 0.66574 -2.40217 -3.11922 0.01970 0.02629 -3.11798 3.13587 -0.05331 -0.00969 3.08432 3.09606 -0.03478 -0.04155 3.11079 3.13266 -0.00399 -0.00632 3.14022 -3.13651 0.02553 0.00251 -3.11865 3.13597 0.03946 0.04339 -3.05313 -0.00026 3.13750 -3.13753 0.00023 -3.10891 0.02222 0.02836 -3.12370 -0.00266 3.13918 -3.14002 0.00183 3.13749 -0.00907 -0.00027 3.13636 0.00192 -3.13938 3.13967 -0.00162 3.12470 -0.03447 -0.03667 3.08735 0.00189 -3.12156 3.09827 -0.02517 0.00296 -3.13878 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0.00002 -0.00002 0.00017 0.00013 0.00006 0.00015 0.00003 0.00012 -0.00007 -0.00015 0.00028 0.00019 0.00004 0.00004 0.00012 0.00011 -0.00010 -0.00009 -0.00007 -0.00006 -0.00019 -0.00051 0.00042 0.00009 0.00027 0.00025 -0.00036 -0.00037 0.00008 0.00007 0.00008 0.00007 -0.00035 -0.00036 -0.00003 -0.00004 0.00024 0.00004 0.00025 0.00005 -0.00004 -0.00003 0.00022 0.00023 0.00007 0.00027 -0.00017 0.00003 0.00003 0.00019 -0.00005 0.00039 0.00054 0.00031 0.00020 0.00036 0.00012 0.00006 -0.00008 0.00017 0.00001 -0.00006 0.00019 -0.00003 -0.00010 -0.00012 -0.00005 0.00050 -0.00001 -0.00024 0.00006 -0.00008 -0.00004 0.00002 0.00008 0.00000 0.00005 -0.00002 0.00005 0.00001 0.00010 0.00000 0.00003 0.00002 -0.00002 0.00001 0.00000 0.00010 -0.00008 0.00009 0.00004 0.00004 0.00007 0.00001 0.00014 0.00001 -0.00001 -0.00002 0.00003 0.00004 -0.00005 0.00008 -0.00009 0.00003 -0.00003 0.00078 -0.00034 -0.00010 0.00006 -0.00002 -0.00009 -0.00011 0.00010 0.00001 -0.00020 0.00019 0.00001 -0.00007 0.00003 0.00006 -0.00009 -0.00001 0.00009 -0.00004 0.00004 0.00000 0.00012 -0.00008 -0.00001 -0.00032 0.00013 0.00019 0.00017 -0.00005 -0.00012 0.00001 0.00009 -0.00006 -0.00004 -0.00002 0.00007 -0.00004 0.00009 -0.00005 -0.00005 0.00014 -0.00008 0.00012 -0.00015 0.00004 0.00003 0.00004 -0.00007 0.00002 0.00005 -0.00006 0.00000 -0.00007 0.00008 -0.00004 0.00009 -0.00006 -0.00016 0.00010 0.00005 -0.00005 -0.00011 0.00016 0.00000 0.00004 -0.00004 0.00017 -0.00036 0.00009 -0.00015 0.00012 0.00011 -0.00003 0.00005 -0.00015 0.00006 0.00009 -0.00004 0.00052 0.00058 0.00045 0.00019 -0.00037 -0.00063 -0.00066 0.00009 0.00019 0.00008 -0.00106 -0.00149 -0.00174 -0.00217 -0.00079 -0.00106 -0.00007 -0.00034 0.00014 0.00030 0.00083 0.00098 -0.00082 -0.00040 -0.00151 -0.00109 0.00172 -0.00205 0.00242 -0.00136 0.00066 0.00024 0.00052 0.00009 -0.00006 -0.00012 0.00009 0.00003 0.00077 -0.00031 0.00034 -0.00073 -0.00127 -0.00125 0.00000 0.00002 -0.00137 0.00230 -0.00264 0.00103 -0.00007 -0.00022 0.00118 0.00102 -0.00044 -0.00001 -0.00046 -0.00003 0.00007 -0.00006 0.00010 -0.00003 -0.00001 0.00067 0.00005 0.00073 -0.00016 -0.00086 0.00092 0.00022 0.00003 -0.00014 0.00019 0.00002 -0.00011 -0.00011 0.00002 0.00002 0.00002 -0.00053 0.00027 -0.00028 0.00000 0.00008 -0.00027 -0.00019 0.00007 0.00006 0.00023 0.00022 -0.00029 -0.00041 0.00026 0.00015 0.00030 0.00010 0.00022 0.00002 0.00004 0.00015 0.00031 0.00042 -0.00006 0.00014 -0.00032 -0.00011 -0.00028 -0.00037 -0.00042 0.00012 0.00003 -0.00002 0.00000 -0.00009 -0.00014 2.58161 2.00076 2.46272 2.47385 2.65328 2.79297 2.76535 1.87411 2.61372 2.68416 1.99161 2.72430 2.72596 2.76369 2.76022 2.70152 2.72719 2.70005 2.80818 2.68012 2.78227 2.68166 2.70269 2.62558 2.06531 2.06693 2.66010 2.06750 2.65825 2.06774 2.68085 2.69208 2.68469 2.06984 2.06948 2.66428 2.07013 2.65391 2.06763 2.67779 2.67808 2.06628 2.06777 2.88662 2.09397 2.09642 2.09740 2.08424 1.84863 2.06304 1.87767 2.24677 1.94777 2.08608 2.08224 2.08999 2.11095 2.12288 2.10151 2.05878 2.08096 2.13081 2.07041 2.11665 2.08269 2.08384 2.09222 2.09469 2.09627 2.12928 2.08436 2.06953 2.10102 2.10757 2.07458 2.12760 2.07017 2.08523 2.12165 2.07787 2.08284 2.10378 2.06127 2.11801 2.09967 2.05997 2.12355 2.09597 2.06313 2.12409 2.06214 2.14799 2.07078 2.09892 2.09291 2.09135 2.09443 2.09540 2.09335 2.11447 2.07958 2.08910 2.10296 2.09680 2.08241 2.17300 2.01817 2.09200 2.08622 2.08032 2.11660 2.09959 2.10973 2.07367 1.83940 1.91313 1.92071 1.92712 1.94465 1.91744 1.94803 1.94278 1.84343 1.91052 1.91656 1.90103 0.00208 3.12346 -0.01670 3.11850 -3.08768 -1.01374 1.09687 -0.97028 1.17015 -3.05237 -2.97238 0.21808 0.09074 -3.00199 -2.55977 0.65522 0.66568 -2.40251 -3.11907 0.01999 0.02712 -3.11700 3.13505 -0.05371 -0.01119 3.08323 3.09778 -0.03683 -0.03914 3.10943 3.13332 -0.00375 -0.00581 3.14030 -3.13657 0.02541 0.00259 -3.11862 3.13674 0.03915 0.04373 -3.05386 -0.00154 3.13625 -3.13754 0.00025 -3.11028 0.02452 0.02572 -3.12267 -0.00273 3.13896 -3.13884 0.00285 3.13705 -0.00907 -0.00073 3.13633 0.00199 -3.13943 3.13977 -0.00166 3.12469 -0.03380 -0.03662 3.08808 0.00173 -3.12242 3.09920 -0.02495 0.00298 -3.13891 -3.13871 0.00258 -0.00176 3.14036 3.13966 -0.00141 -3.08784 0.06326 -0.01634 3.13476 3.09449 0.00154 0.02664 -3.06630 -0.00072 3.14034 3.14117 -0.00095 -0.00598 -3.13860 3.12606 -0.00656 -0.01466 -3.13507 3.07869 -0.04172 -3.12989 0.00253 0.01834 -3.13242 3.13955 -0.02280 -0.00812 3.11272 1.13301 -1.02578 -3.11197 -0.93157 -3.09035 1.10664 -3.06738 1.05702 -1.02916 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000242 0.000046 0.007206 0.001738 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.638926e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 2 3 4 4 5 5 6 6 6 7 7 7 8 8 9 10 10 10 11 11 14 15 15 16 17 17 18 18 19 19 20 20 21 22 22 23 23 24 24 25 26 27 27 27 28 28 14 40 12 13 24 27 28 45 9 19 30 8 9 12 13 14 15 11 12 17 13 18 16 16 29 31 20 32 21 33 22 23 21 34 35 25 36 26 37 25 26 38 39 28 41 42 43 44 1.3661 1.0588 1.3031 1.3091 1.4041 1.4779 1.4634 0.9918 1.3832 1.4204 1.0537 1.4416 1.4426 1.4625 1.4607 1.4296 1.4432 1.4288 1.486 1.4182 1.4723 1.419 1.4302 1.3893 1.0929 1.0938 1.4077 1.0941 1.4067 1.0942 1.4186 1.4246 1.4206 1.0953 1.0951 1.4098 1.0955 1.4043 1.0941 1.417 1.4172 1.0934 1.0942 1.5276 1.108 1.1094 1.1099 1.1029 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 14 24 28 9 9 19 8 8 9 7 7 13 6 6 7 11 11 12 10 10 13 2 2 7 3 3 8 1 1 8 9 9 16 14 14 15 10 10 20 11 11 21 6 6 22 17 17 21 18 18 20 19 19 25 19 19 26 4 4 25 22 22 24 23 23 24 4 4 4 28 28 41 5 5 5 27 27 43 1 4 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 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 40 27 45 19 30 30 9 12 12 13 14 14 7 15 15 12 17 17 13 18 18 7 10 10 8 11 11 8 16 16 16 29 29 15 31 31 20 32 32 21 33 33 22 23 23 21 34 34 20 35 35 25 36 36 26 37 37 25 26 26 24 38 38 24 39 39 28 41 42 41 42 42 27 43 44 43 44 44 105.8742 118.2226 107.5884 128.7271 111.5999 119.5285 119.3099 119.7416 120.9481 121.6438 120.397 117.959 119.2346 122.0842 118.6226 121.2801 119.3294 119.39 119.8778 120.0143 120.1075 121.9915 119.4298 118.5758 120.3982 120.7474 118.8538 121.8927 118.6151 119.4821 121.5612 119.0479 119.3412 120.5397 118.1032 121.3492 120.3043 118.0222 121.6735 120.093 118.2007 121.7063 118.145 123.0793 118.6447 120.2575 119.9126 119.8298 120.0011 120.0552 119.9438 121.1502 119.1549 119.6925 120.4933 120.1326 119.3163 124.513 115.6264 119.8597 119.5345 119.2002 121.2633 120.2977 120.8764 118.8149 105.3798 109.6347 110.0431 110.4243 111.4132 109.8545 111.6154 111.3103 105.6289 109.4615 109.8057 108.9233 -DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 40 40 27 27 24 24 24 45 45 45 19 19 30 30 9 9 30 30 9 9 12 12 8 8 12 12 8 8 9 9 7 7 14 14 7 7 13 13 6 6 7 7 12 12 17 17 11 11 17 17 11 11 12 12 10 10 18 18 10 10 13 13 1 1 8 8 9 9 29 29 10 10 32 32 11 11 33 33 6 6 23 23 6 6 22 22 17 17 34 34 19 19 36 36 19 19 37 37 4 4 26 26 4 4 25 25 4 4 4 41 41 41 42 42 1 1 4 4 4 4 4 5 5 5 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 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 27 27 27 27 27 27 27 27 14 14 24 24 27 27 27 28 28 28 9 9 9 9 19 19 19 19 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 11 11 11 11 12 12 12 12 17 17 17 17 13 13 13 13 18 18 18 18 16 16 16 16 16 16 16 16 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 21 21 21 21 25 25 25 25 26 26 26 26 25 25 25 25 26 26 26 26 28 28 28 28 28 28 28 28 8 16 25 26 28 41 42 27 43 44 7 15 7 15 22 23 22 23 13 14 13 14 6 15 6 15 2 10 2 10 3 11 3 11 1 16 1 16 16 29 16 29 13 18 13 18 2 7 2 7 20 32 20 32 3 8 3 8 21 33 21 33 15 31 15 31 14 31 14 31 21 34 21 34 20 35 20 35 25 36 25 36 26 37 26 37 18 35 18 35 24 38 24 38 24 39 24 39 22 38 22 38 23 39 23 39 5 43 44 5 43 44 5 43 0.0891 178.9277 -0.9826 178.6665 -176.8897 -58.0469 62.8841 -55.5981 67.0342 -174.8928 -170.2445 12.5802 5.2987 -171.8767 -146.6188 37.6024 38.1443 -137.6344 -178.7179 1.1287 1.5064 -178.647 179.672 -3.0543 -0.5551 176.7186 177.3911 -1.9929 -2.3808 178.2352 179.488 -0.2286 -0.3622 179.9212 -179.7086 1.4626 0.1435 -178.6853 179.6779 2.2606 2.4859 -174.9314 -0.015 179.7656 -179.7673 0.0133 -178.1272 1.2729 1.625 -178.9749 -0.1526 179.8618 -179.9096 0.1048 179.765 -0.5194 -0.0154 179.7002 0.1098 -179.8732 179.8899 -0.093 179.0319 -1.9749 -2.1008 176.8924 0.1081 -178.8519 177.518 -1.4421 0.1695 -179.8386 -179.8455 0.1464 -0.0943 179.9359 179.888 -0.0818 -176.9217 3.6547 -0.9518 179.6247 177.3011 0.0834 1.5424 -175.6753 -0.0452 179.9247 179.9629 -0.0672 -0.3256 -179.805 179.0949 -0.3845 -0.8569 -179.6314 176.3833 -2.3912 -179.3317 0.1366 1.0331 -179.4986 179.8864 -1.314 -0.447 178.3525 64.9326 -58.7514 -178.2786 -53.3819 -177.0658 63.407 -175.7476 60.5684 -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 = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 358.2390999999997 AuxInfo=1/0/N:20,21,17,18,22,23,25,26,15,16,28,27,19,24,10,11,9,14,7,8,12,13,6,5,1,2,3,4/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,26.1,27.1/rA:45OO1O1OONC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s6s7;;s10;s2s7s10;s3s8s11;s1s8;s9;s14s15;s10;s11;s6;s17;s18s20;s19;s19;s4;s22s24;s23s24;s4;s5s27;s15;s6;s16;s17;s18;s20;s21;s22;s23;s25;s26;s1;s27;s27;s28;s28;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.018274 0.000000 2.584865 5.343311 0.000000 10.075999 7.634443 11.228729 0.000000 12.176378 9.240530 13.099121 2.783840 0.000000 5.566106 2.610269 6.062816 5.561151 7.648572 0.000000 3.686774 2.370190 3.612292 7.858007 9.803938 2.474763 0.000000 2.426819 3.616439 2.363445 8.916984 10.894535 3.737311 1.396481 0.000000 4.155077 2.830064 4.782292 6.599517 8.715462 1.413873 1.399962 2.420819 0.000000 5.158312 2.326723 3.592954 9.691887 11.286130 4.381094 2.546080 2.903784 3.823802 0.000000 4.348022 3.588147 2.333893 10.568701 12.245513 5.199692 2.903928 2.545971 4.303692 1.396463 0.000000 4.921413 1.224634 4.119407 8.264194 9.981054 2.904981 1.477200 2.494883 2.487075 1.477084 2.494887 0.000000 2.872583 4.119148 1.224643 10.253032 12.100528 4.969685 2.495053 1.477177 3.777735 2.494911 1.477095 2.894976 0.000000 1.363336 4.788690 2.818798 8.892539 11.004491 4.205304 2.420814 1.400087 2.792938 4.303674 3.823799 3.777677 2.487087 0.000000 3.637195 4.223726 5.019192 6.571930 8.856834 2.393288 2.420522 2.793810 1.395234 4.966601 5.158795 3.769160 4.270947 2.416327 0.000000 2.354275 5.028363 4.212545 7.804712 10.048073 3.681510 2.793673 2.420574 2.416264 5.158717 4.966545 4.270834 3.769134 1.395203 1.393460 0.000000 6.533611 2.758671 4.753849 10.315701 11.705184 5.246528 3.823830 4.303609 4.972976 1.400022 2.420814 2.486946 3.777637 5.703595 6.219554 6.524869 0.000000 5.223375 4.746961 2.770395 11.914104 13.496851 6.573701 4.303893 3.823898 5.703754 2.420898 1.400162 3.777726 2.487100 4.973139 6.525103 6.219666 2.792974 0.000000 6.555622 3.739657 7.314472 4.155178 6.311042 1.405973 3.787632 4.969700 2.581330 5.678810 6.526912 4.210838 6.260282 5.231169 3.058991 4.436873 6.452127 7.895279 0.000000 7.140985 4.152938 4.978823 11.686185 13.005226 6.606561 4.966581 5.158646 6.219500 2.420501 2.793693 3.768984 4.270748 6.524869 7.387101 7.517315 1.395203 2.416214 7.829352 0.000000 6.580959 4.969241 4.164541 12.421581 13.844279 7.174587 5.158932 4.966618 6.525035 2.793846 2.420647 4.270889 3.769118 6.219639 7.517540 7.387191 2.416405 1.395170 8.463470 1.393499 0.000000 7.788751 4.396733 8.488318 3.658672 5.870193 2.429513 4.901549 6.150507 3.756560 6.556442 7.535904 5.107675 7.396147 6.458934 4.246603 5.639761 7.151712 8.874419 1.396931 8.546779 9.317905 0.000000 6.568099 4.655428 7.585657 3.658349 5.694787 2.429351 4.330264 5.306202 3.122262 6.357468 7.058518 4.952316 6.635007 5.343618 3.191130 4.423291 7.215639 8.418899 1.397217 8.546561 9.079117 2.415966 0.000000 8.862951 6.322059 9.925221 1.360953 3.801268 4.200199 6.513060 7.599860 5.260171 8.361977 9.233682 6.923122 8.928995 7.638150 5.320723 6.603996 9.021403 10.586057 2.794225 10.397298 11.109060 2.416115 2.415970 0.000000 8.856170 5.684018 9.722506 2.386910 4.668507 3.705222 6.168162 7.371516 4.960301 7.861294 8.836996 6.416358 8.657106 7.562307 5.244210 6.615023 8.426089 10.177758 2.419736 9.819289 10.615020 1.394916 2.789701 1.394954 0.000000 7.804145 5.886435 8.945160 2.386608 4.446145 3.705107 5.724641 6.683187 4.498970 7.696110 8.433532 6.293372 8.016510 6.634993 4.432866 5.613861 8.480426 9.783065 2.419939 9.819105 10.406018 2.789856 1.394828 1.394946 2.416091 0.000000 11.237486 8.162689 12.219237 1.426771 2.393952 6.339793 8.731660 9.894110 7.530581 10.351568 11.349308 8.948153 11.178344 10.000398 7.674432 8.972133 10.820646 12.664629 4.970253 12.189533 13.045778 4.153626 4.750484 2.378158 2.783762 3.614600 0.000000 12.392270 9.421007 13.405632 2.397502 1.422486 7.669876 9.988828 11.117385 8.811085 11.571119 12.558321 10.200044 12.386398 11.192313 8.910149 10.156539 12.010971 13.853061 6.290120 13.355355 14.217481 5.598499 5.868007 3.608168 4.253976 4.603091 1.516543 0.000000 4.483048 4.918495 6.077560 5.806281 8.228444 2.633088 3.418827 3.879544 2.176472 5.948793 6.224947 4.660729 5.356477 3.385357 1.086608 2.129635 7.143336 7.599559 2.803845 8.363137 8.561500 3.853078 2.771880 4.631190 4.651393 3.804142 6.962480 8.188258 0.000000 6.084569 2.010790 6.231507 6.041680 8.029731 1.015591 2.667123 4.027033 2.045571 4.043578 5.045143 2.614518 5.070203 4.731984 3.219004 4.409749 4.714431 6.358744 2.038769 6.095996 6.800499 2.578560 3.265230 4.701474 3.951487 4.430261 6.628858 7.999243 3.538835 0.000000 2.582214 6.093967 4.883660 8.044344 10.343046 4.541010 3.880599 3.408531 3.397815 6.219582 5.936470 5.357732 4.644447 2.159154 2.148399 1.086965 7.595273 7.127924 5.091807 8.553254 8.350236 6.242575 4.905075 6.943545 7.078322 5.932167 9.287501 10.419747 2.436103 5.330440 0.000000 7.293337 2.483187 5.723941 9.865707 11.143468 5.093097 4.188307 4.947219 5.119168 2.174752 3.415184 2.720695 4.666565 6.330381 6.461411 6.976248 1.086598 3.879280 6.176431 2.139137 3.390507 6.707702 7.025931 8.610294 7.935018 8.205828 10.245325 11.423397 7.283539 4.428847 8.062366 0.000000 5.078936 5.717789 2.495217 12.668266 14.298106 7.336168 4.946842 4.187583 6.329857 3.415025 2.174409 4.666229 2.719987 5.118425 6.975686 6.460646 3.879414 1.086711 8.657209 3.390824 2.139739 9.698657 9.099209 11.342990 10.994816 10.469778 13.488567 14.668976 8.061821 7.209485 7.263173 4.965501 0.000000 8.227038 4.812624 6.043434 12.265830 13.446492 7.370162 5.932397 6.217119 7.122866 3.404846 3.879896 4.639257 5.356946 7.593182 8.345856 8.550171 2.153910 3.400002 8.531310 1.086202 2.152417 9.142389 9.289046 11.009071 10.380674 10.510089 12.668420 13.806160 9.288936 6.777018 9.597644 2.456563 4.282987 0.000000 7.349571 6.033375 4.825115 13.489795 14.861640 8.260579 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2.445318 0.000000 9.011230 6.441785 10.133096 1.404087 4.164446 4.260745 6.614274 7.741744 5.274387 8.545440 9.436570 7.070909 9.094719 7.764856 5.354906 6.665020 9.244541 10.823806 2.842243 10.645964 11.369080 2.442380 2.447154 0.000000 8.952686 5.636532 9.820534 2.496810 4.997905 3.739386 6.169473 7.419816 4.940883 7.876906 8.883528 6.418594 8.698753 7.641541 5.307741 6.681968 8.455398 10.241258 2.463567 9.862311 10.678571 1.409838 2.831222 1.417030 0.000000 7.971733 6.133645 9.223845 2.387700 4.988821 3.773693 5.896918 6.886620 4.530453 7.997975 8.744526 6.546697 8.266589 6.782020 4.421929 5.649261 8.838085 10.139728 2.456021 10.208807 10.799748 2.817679 1.404311 1.417187 2.452767 0.000000 11.416732 8.489443 12.539310 1.477876 2.474236 6.547927 8.961360 10.137476 7.651961 10.741846 11.731319 9.282639 11.472801 10.176479 7.746501 9.045295 11.294372 13.098027 5.167804 12.698213 13.540115 4.318093 4.918979 2.473494 2.909043 3.745861 0.000000 12.596051 9.936004 13.840931 2.390617 1.463374 7.939645 10.324486 11.452085 8.984771 12.163125 13.122915 10.701774 12.811833 11.401341 8.964566 10.209350 12.733785 14.496777 6.533788 14.135297 14.963678 5.799395 6.078186 3.718345 4.399150 4.763735 1.527564 0.000000 4.550689 5.003328 6.126194 5.762288 8.554998 2.717467 3.468213 3.932280 2.192898 5.992893 6.272559 4.711821 5.391722 3.435254 1.092918 2.147753 7.212556 7.665208 2.755030 8.439065 8.638267 3.919138 2.584567 4.589546 4.705218 3.649778 6.923876 8.079593 0.000000 6.088163 1.663377 6.177764 6.223363 8.731612 1.053654 2.493433 3.928840 2.023952 3.786346 4.853620 2.339391 4.926951 4.738553 3.356487 4.493298 4.456558 6.174734 2.145470 5.857758 6.594703 2.721694 3.356536 4.832686 4.091351 4.533386 6.960673 8.399023 3.737727 0.000000 2.610495 6.218275 4.850049 8.121872 10.844444 4.638988 3.956105 3.448865 3.470706 6.251409 5.948566 5.417463 4.646390 2.171527 2.169734 1.093759 7.649785 7.150214 5.122481 8.604569 8.387870 6.338790 4.912659 7.029353 7.197603 5.962715 9.339549 10.405535 2.494097 5.474051 0.000000 7.273134 2.456479 5.826976 10.116543 12.330313 5.026932 4.135197 4.914767 5.118277 2.160178 3.437783 2.681764 4.668900 6.328377 6.488677 6.989602 1.094083 3.927115 6.234282 2.189940 3.454988 6.599768 7.314053 8.778817 7.905636 8.509991 10.693717 12.137859 7.301664 4.108262 8.078959 0.000000 4.981569 5.832640 2.502048 12.924145 15.484534 7.322088 4.959312 4.144299 6.375954 3.445768 2.162979 4.701329 2.692508 5.067694 6.983086 6.447420 3.927160 1.094202 8.717957 3.452253 2.189498 9.653611 9.373597 11.539881 11.027878 10.776500 13.865377 15.242071 8.074313 7.015471 7.219034 5.020758 0.000000 8.234466 4.882213 6.168930 12.619497 14.817494 7.380286 5.956889 6.233692 7.202276 3.442617 3.923818 4.678633 5.396143 7.634626 8.436092 8.621213 2.172296 3.438669 8.664360 1.095292 2.183082 9.107252 9.672261 11.274441 10.427944 10.923692 13.220615 14.659286 9.375344 6.543470 9.660482 2.528398 4.358989 0.000000 7.334595 6.153458 4.922086 13.845061 16.233718 8.287991 6.266466 5.949843 7.690686 3.934204 3.441572 5.420073 4.676126 7.151205 8.634088 8.409949 3.442426 2.172785 9.679865 2.184151 1.095099 10.383723 10.526432 12.459667 11.763124 11.885357 14.622679 16.046619 9.689861 7.683292 9.316366 4.361111 2.530270 2.512075 0.000000 8.044186 3.886230 8.486476 4.660383 7.094039 2.639845 4.826843 6.174791 3.913879 6.162336 7.264134 4.781082 7.286025 6.697665 4.721330 6.051481 6.628373 8.557592 2.174072 8.016224 8.886473 1.095463 3.437273 3.435056 2.172034 3.913124 4.975476 6.496951 4.515719 2.563902 6.796163 6.051282 9.407143 8.548186 9.953158 0.000000 6.007588 5.053211 7.248305 4.548796 7.051066 2.759957 4.221215 5.011397 2.961740 6.448897 6.984697 5.099201 6.372357 4.852149 2.742238 3.834927 7.464942 8.362454 2.188994 8.755089 9.154290 3.440672 1.094139 3.433139 3.923972 2.161915 5.873233 6.922193 2.296664 3.665645 4.262049 7.358395 8.903118 9.580363 10.218162 4.346763 0.000000 9.893354 6.226681 10.676860 2.788902 4.865424 4.599436 7.003874 8.292193 5.846490 8.541836 9.619941 7.121104 9.525919 8.575571 6.277787 7.647756 9.001793 10.945064 3.445174 10.396915 11.294060 2.165018 3.924489 2.193560 1.093411 3.452233 2.604371 4.124988 5.689388 4.796222 8.168909 8.364359 11.772770 10.885705 12.364825 2.485914 5.017096 0.000000 8.311127 7.034836 9.724962 2.570395 4.798597 4.673966 6.607208 7.467905 5.255600 8.769581 9.425165 7.354328 8.853250 7.217814 4.946716 6.029032 9.659244 10.810109 3.453110 11.002668 11.528314 3.911617 2.178643 2.168062 3.436229 1.094198 4.045271 4.746023 4.123459 5.478333 6.193802 9.381353 11.388069 11.742979 12.602431 5.007078 2.501920 4.348948 0.000000 1.058804 6.082404 1.509809 10.969855 13.675862 6.019359 3.855387 2.418918 4.661361 4.709748 3.651538 4.820867 2.222796 1.943855 4.392297 3.263289 6.027570 4.332105 7.140332 6.451904 5.730432 8.339625 7.370062 9.693709 9.538931 8.691586 12.112530 13.339594 5.360817 6.323738 3.632287 6.869119 4.003749 7.541548 6.428232 8.450921 6.694810 10.452580 9.086319 0.000000 11.652948 8.154487 12.572196 2.124234 2.694910 6.477159 8.912120 10.174159 7.693940 10.482205 11.564338 9.062538 11.442349 10.363745 7.987590 9.336084 10.907826 12.892017 5.167514 12.297360 13.226177 4.190060 5.097990 2.752141 2.842455 4.069355 1.108038 2.177735 7.275725 6.733051 9.745047 10.226429 13.718600 12.743279 14.293029 4.719303 6.084788 2.351548 4.501101 12.273684 0.000000 11.341962 8.503854 12.490672 2.130449 3.439387 6.550254 8.937533 10.095183 7.625992 10.741796 11.714559 9.280533 11.435943 10.112338 7.685072 8.968224 11.312986 13.084387 5.221086 12.716312 13.542665 4.248140 5.151033 2.793277 2.901625 4.111944 1.109427 2.191286 6.843001 6.967679 9.240178 10.726912 13.841257 13.250561 14.626057 4.774307 6.154455 2.410448 4.540837 12.046514 1.814825 0.000000 12.483875 10.359030 13.903553 2.611398 2.133967 8.187965 10.505064 11.539981 9.113450 12.500214 13.371193 11.021331 12.942512 11.352916 8.917478 10.085962 13.173961 14.768361 6.772296 14.579225 15.327357 6.167932 6.185670 3.965137 4.811173 4.833901 2.166800 1.109883 7.956783 8.760912 10.166736 12.649673 15.455621 15.166761 16.418478 6.932627 6.955583 4.668619 4.667506 13.288919 3.092004 2.529950 0.000000 13.510477 10.591842 14.696462 3.364856 2.056115 8.712389 11.127340 12.296467 9.813361 12.877509 13.889485 11.427348 13.637633 12.295709 9.855004 11.122291 13.377767 15.249888 7.333006 14.775674 15.659719 6.450359 7.014956 4.594322 5.042330 5.751264 2.166028 1.102945 8.984369 9.097753 11.341054 12.727028 16.027169 15.250196 16.736781 7.018223 7.910049 4.550038 5.813936 14.236289 2.534768 2.521381 1.800642 0.000000 12.207887 9.693311 13.423542 2.464498 0.991786 7.728082 10.006671 11.092429 8.709694 11.819369 12.738951 10.398030 12.420786 11.041727 8.697304 9.897753 12.403413 14.089469 6.352872 13.776268 14.567685 5.943984 5.614102 3.673682 4.696896 4.276135 2.608207 2.000559 7.879132 8.208802 10.109252 11.846525 14.812817 14.311785 15.635634 6.803768 6.258844 4.782172 3.967340 12.931626 2.890701 3.646398 2.427652 2.875222 0.000000 0.4230965 0.0645785 0.0571360 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= 290 291 291 291 291 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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= 20503 NPrTT= 106669 LenC2= 15364 LenP2D= 47569. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 1.22D-04 NBF= 314 NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314 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= 286 287 287 287 287 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1277.38079933924 -1277.51536464922 -0.134565309982 -1277.64772263256 -0.132357983337 -1276.68111499745 0.966607635115 -1277.68700555271 -1.005890555267 -1277.77336539895 -0.086359846238 -1277.78392864262 -0.010563243666 -1277.78632922135 -0.002400578730 -1277.78656488190 -0.000235660551 -1277.78664586262 -0.000080980727 -1277.78664868651 -0.000002823881 -1277.78654411608 0.000104570426 -1277.78656741005 -0.000023293966 -1277.78656317512 0.000004234922 -1277.78656783248 -0.000004657356 -1277.78656798297 -0.000000150487 -1277.78656798362 -0.000000000647 -1277.78656798365 -0.000000000038 -1277.78656798378 -0.000000000130 -1277.78656798380 -0.000000000022 -1277.78656798 20 1.273726053723e+03 -7.733120622833e+03 2.806525400111e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 318196 IEndB= 318196 NGot= 402653184 MDV= 402450539 LenX= 402450539 LenY= 402351502 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 2.65140526e-01 4.62792072e-01 9.56023918e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 8 8 8 8 8 7 6 6 6 6 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 1 1 1 1 1 1 0.023113233 -0.028271988 0.002767699 0.058455894 0.056866267 0.023064289 -0.063381066 -0.064511807 -0.019390173 0.021317955 -0.019873388 -0.027095917 0.004204542 0.022658599 -0.023917111 -0.013228263 0.007899537 0.014444056 0.000533351 0.027971397 0.006237955 -0.023128084 0.004512920 -0.002089711 0.044698407 0.017358003 0.001181152 0.007831982 0.000082002 -0.001692432 -0.002751848 -0.009895524 -0.001283866 -0.043237873 -0.043708224 -0.013764134 0.054149541 0.047939944 0.016220702 -0.011670938 -0.009674085 -0.004933285 -0.004579158 -0.030571704 -0.006033128 0.021516590 -0.006214275 0.003721309 0.001458631 0.012255890 0.001609255 -0.012805876 -0.000870231 -0.002595259 -0.023882063 -0.015109583 -0.000762180 0.003676740 0.011676777 0.001831940 -0.012244766 -0.002862490 -0.002855124 0.002407713 0.006872846 0.008358608 0.007244689 -0.009391246 -0.012419604 -0.010691591 0.003279606 0.008465636 -0.008856619 0.008571051 0.012671088 -0.000873468 -0.008155072 -0.009205714 0.018563535 0.015643499 0.015236020 0.001243901 -0.013056976 0.005599848 0.005327192 0.002818120 0.001210769 -0.005878097 0.011312832 -0.004626081 -0.002855569 -0.004975774 -0.000157389 0.007551295 -0.001316679 0.001459067 0.000171702 -0.007475266 -0.000501781 -0.000974531 0.006166208 0.000198611 -0.005991885 0.001560528 -0.001215914 -0.003266119 0.001962642 0.004714588 -0.005245996 -0.000950116 -0.001835133 0.005093261 0.001767052 0.001566651 0.003899190 -0.001782570 -0.004057071 -0.032184134 0.017735796 -0.005491167 -0.005492459 0.004402844 0.001084529 0.002028887 0.001589049 0.010336711 0.007957370 -0.008474701 0.008480793 0.001296435 0.005364703 0.001322666 -0.010521632 -0.011126413 -0.005861772 0.064511807 0.017528112 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1277.83460842346 -1277.83465129538 -0.000042871923 -1277.83464978076 0.000001514624 -1277.83465162100 -0.000001840246 -1277.83465174357 -0.000000122564 -1277.83465180288 -0.000000059314 -1277.83465183455 -0.000000031666 -1277.83465183506 -0.000000000513 -1277.83465183517 -0.000000000114 -1277.83465183517 0.000000000001 -1277.83465184 10 1.271764665684e+03 -7.650935687637e+03 2.766530731553e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 318196 IEndB= 318196 NGot= 402653184 MDV= 402450539 LenX= 402450539 LenY= 402351502 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. Fock matrices will be formed incrementally for 20 cycles. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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0.04009 0.19528 0.18980 1.17434 0.81409 0.74893 0.55827 0.91778 0.84863 0.86190 0.06698 0.19460 0.19186 1.17442 0.81415 0.74973 0.61112 0.82636 0.87840 0.88320 0.04320 0.14420 0.15273 1.17439 0.81421 0.74195 0.62258 0.90407 0.95148 0.73714 0.12366 0.19959 0.06830 0.51337 0.20909 0.45304 0.16833 0.50982 0.22574 0.50998 0.19536 0.51027 0.19633 0.51514 0.24647 0.51505 0.24559 0.51328 0.23491 0.51514 0.21283 0.51564 0.23464 0.51138 0.23575 0.42954 0.18079 0.51091 0.25916 0.51154 0.28187 0.51142 0.28120 0.51355 0.27035 0.48384 0.16251 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O O O O O N C C C C 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 H H H H H H -0.377636 -0.318218 -0.339290 -0.291593 -0.439538 -0.489317 0.066872 0.107565 0.280651 0.301313 0.299845 -0.140381 -0.090343 0.079475 -0.355532 -0.360019 -0.392920 -0.380439 0.431168 -0.226161 -0.229019 -0.435917 -0.361149 0.361301 -0.324654 -0.377375 -0.277498 -0.337373 0.277545 0.378626 0.264442 0.294660 0.293404 0.238387 0.239360 0.251813 0.272027 0.249725 0.252867 0.389676 0.229933 0.206581 0.207387 0.216105 0.353643 0.00000 7.18814308e-01 5.62599484e-01 7.30437351e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.8270 1.4300 1.8566 2.9715 -162.6959 -162.3542 -161.9096 -22.9687 16.5044 5.9203 -0.3760 -0.0343 0.4103 -22.9687 16.5044 5.9203 -281.2451 32.5172 4.2218 -12.7042 62.1722 163.9679 10.5713 -10.7110 12.9198 44.0652 -21185.9465 -2935.5298 -405.8044 -1172.8527 1677.9147 -339.4049 -102.9973 115.2797 -94.0515 -3738.4526 -3429.6548 -587.3418 248.0068 71.3964 7.9595 0 -1277.8346518 7.913E-9 8.178E-5 -0.2795501,-0.0255277,0.3050778,-17.0766331,12.2706165,4.4015705 C01 [X(C22H17N1O5)] 0.7188143 0.5625995 0.7304374 @ -0.000137193 0.000102220 0.000055238 0.000057395 0.000183037 -0.000067729 0.000029409 -0.000035839 0.000068899 -0.000066938 -0.000027329 -0.000097415 -0.000019038 0.000001959 -0.000040964 0.000092596 -0.000326119 -0.000006532 0.000090200 -0.000011897 -0.000168390 0.000062946 -0.000112882 -0.000013533 -0.000112867 0.000061959 -0.000002138 0.000061119 0.000044600 -0.000267263 0.000002939 -0.000030386 0.000010932 -0.000096368 -0.000130078 0.000510766 0.000002103 0.000133173 -0.000055481 0.000015433 0.000015759 0.000004799 0.000044128 0.000046059 0.000079222 -0.000015855 -0.000045494 0.000022485 0.000024176 0.000024826 0.000018054 -0.000023628 -0.000050461 0.000035396 -0.000050224 0.000008038 -0.000040565 0.000042510 0.000033521 0.000013706 -0.000039780 -0.000040619 -0.000006863 0.000029521 0.000015373 0.000069906 -0.000142484 -0.000005681 0.000052383 -0.000012917 -0.000048669 0.000012992 0.000096059 -0.000007264 -0.000028801 0.000069006 0.000036276 -0.000012547 0.000069064 -0.000041085 0.000152456 -0.000034782 0.000020053 0.000010049 0.000007070 -0.000009912 -0.000044825 -0.000078949 0.000238137 -0.000074751 -0.000001845 -0.000016678 -0.000037340 -0.000009143 0.000006729 -0.000010500 -0.000014963 0.000010316 -0.000002984 -0.000017507 0.000018056 0.000009902 -0.000019671 0.000016204 -0.000007983 -0.000015701 0.000018595 -0.000009799 0.000005041 -0.000015565 -0.000003706 -0.000003010 0.000034268 0.000013414 0.000018076 -0.000010153 -0.000014088 0.000061327 -0.000160997 -0.000088455 -0.000018682 0.000040998 -0.000043962 -0.000000612 0.000012445 -0.000030367 0.000011536 -0.000019447 0.000018329 0.000006478 0.000002439 -0.000023174 0.000034026 0.000021517 0.000041223 358.2390999999997 AuxInfo=1/0/N:20,21,17,18,22,23,25,26,15,16,28,27,19,24,10,11,9,14,7,8,12,13,6,5,1,2,3,4/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,26.1,27.1/rA:45OO1O1OONC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s6s7;;s10;s2s7s10;s3s8s11;s1s8;s9;s14s15;s10;s11;s6;s17;s18s20;s19;s19;s4;s22s24;s23s24;s4;s5s27;s15;s6;s16;s17;s18;s20;s21;s22;s23;s25;s26;s1;s27;s27;s28;s28;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000100917 EM64L-G09RevD.01 25-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C22H17NO5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 358.2390999999997 0 1 AuxInfo=1/0/N:20,21,17,18,22,23,25,26,15,16,28,27,19,24,10,11,9,14,7,8,12,13,6,5,1,2,3,4/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,26.1,27.1/rA:45OO1O1OONC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s6s7;;s10;s2s7s10;s3s8s11;s1s8;s9;s14s15;s10;s11;s6;s17;s18s20;s19;s19;s4;s22s24;s23s24;s4;s5s27;s15;s6;s16;s17;s18;s20;s21;s22;s23;s25;s26;s1;s27;s27;s28;s28;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8417.inp" -scrdir="/scratch/" chk=000100917-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 000100917 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 16 16 16 16 16 14 12 12 12 12 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 1 1 1 1 1 1 15.9949146 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 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000490 0.000082 0.118098 0.025748 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -9.139361e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2334.8056704676 314 740 314 98 98 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 45 45 45 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 358.2390999999997 AuxInfo=1/0/N:20,21,17,18,22,23,25,26,15,16,28,27,19,24,10,11,9,14,7,8,12,13,6,5,1,2,3,4/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,26.1,27.1/rA:45OO1O1OONC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s6s7;;s10;s2s7s10;s3s8s11;s1s8;s9;s14s15;s10;s11;s6;s17;s18s20;s19;s19;s4;s22s24;s23s24;s4;s5s27;s15;s6;s16;s17;s18;s20;s21;s22;s23;s25;s26;s1;s27;s27;s28;s28;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.131263 0.000000 2.483866 5.545171 0.000000 10.240580 7.815071 11.472502 0.000000 12.957909 10.207014 14.141499 2.878076 0.000000 5.620090 2.578992 6.126489 5.662561 8.305130 0.000000 3.751685 2.419964 3.720746 7.999287 10.649695 2.437926 0.000000 2.444104 3.711866 2.404688 9.092896 11.781356 3.747817 1.441646 0.000000 4.236908 2.898151 4.893676 6.643343 9.353022 1.383183 1.442639 2.489134 0.000000 5.152568 2.410273 3.705376 9.938538 12.410141 4.354584 2.534965 2.889266 3.867765 0.000000 4.311064 3.711584 2.419154 10.828360 13.381319 5.201544 2.928207 2.525278 4.370512 1.428759 0.000000 4.955653 1.303128 4.242809 8.467695 10.982019 2.870661 1.462451 2.511762 2.527831 1.486025 2.540556 0.000000 2.839181 4.236152 1.309102 10.461536 13.108025 4.971374 2.534071 1.460689 3.840465 2.510961 1.472328 2.933788 0.000000 1.366101 4.908632 2.796563 9.036901 11.766790 4.254571 2.491541 1.429604 2.871441 4.318438 3.819429 3.823439 2.476984 0.000000 3.677798 4.335658 5.061724 6.613124 9.384951 2.473148 2.481646 2.840512 1.443155 5.015234 5.204612 3.831409 4.300272 2.448492 0.000000 2.404815 5.141666 4.226408 7.869345 10.619678 3.740170 2.863110 2.470174 2.472222 5.194690 4.995139 4.325020 3.790682 1.430199 1.389344 0.000000 6.540093 2.824318 4.875444 10.614595 12.939852 5.238126 3.827949 4.307484 5.033788 1.418227 2.457196 2.507623 3.804912 5.736648 6.294215 6.582517 0.000000 5.190992 4.876434 2.855277 12.215304 14.730687 6.591921 4.347233 3.825091 5.789461 2.466454 1.419044 3.835737 2.505497 4.982224 6.588020 6.264537 2.833291 0.000000 6.601473 3.798737 7.409619 4.243278 6.918753 1.420425 3.797530 5.008743 2.527665 5.749354 6.607723 4.266385 6.310465 5.267547 3.051212 4.436444 6.558335 7.999637 0.000000 7.139211 4.231709 5.096599 12.015399 14.320686 6.609721 4.985917 5.165860 6.293173 2.451033 2.828532 3.803610 4.300856 6.556186 7.466098 7.578247 1.407654 2.448542 7.947816 0.000000 6.561473 5.083811 4.261335 12.756341 15.164540 7.192975 5.196650 4.973551 6.612498 2.839121 2.448299 4.325032 3.794755 6.240908 7.593638 7.443414 2.452545 1.406676 8.585539 1.420629 0.000000 7.833289 4.281054 8.523232 3.759687 6.330855 2.435360 4.842780 6.138832 3.703339 6.495105 7.506663 5.038824 7.369750 6.491627 4.298101 5.680169 7.101320 8.858018 1.418592 8.507368 9.298116 0.000000 6.706567 4.921156 7.840360 3.689403 6.319450 2.501222 4.502534 5.495921 3.151549 6.647445 7.349722 5.208179 6.865503 5.470491 3.161596 4.439368 7.556025 8.747487 1.424629 8.909625 9.441797 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1.463374 7.939645 10.324485 11.452085 8.984771 12.163125 13.122915 10.701774 12.811833 11.401341 8.964566 10.209350 12.733785 14.496777 6.533787 14.135297 14.963678 5.799395 6.078186 3.718344 4.399150 4.763735 1.527564 0.000000 4.550689 5.003329 6.126195 5.762288 8.554998 2.717468 3.468213 3.932281 2.192899 5.992894 6.272560 4.711821 5.391722 3.435255 1.092918 2.147753 7.212556 7.665208 2.755031 8.439065 8.638267 3.919138 2.584567 4.589546 4.705218 3.649779 6.923876 8.079593 0.000000 6.088163 1.663377 6.177764 6.223363 8.731612 1.053653 2.493433 3.928839 2.023952 3.786346 4.853620 2.339390 4.926950 4.738552 3.356487 4.493297 4.456558 6.174734 2.145471 5.857757 6.594702 2.721695 3.356536 4.832686 4.091351 4.533387 6.960673 8.399023 3.737728 0.000000 2.610495 6.218275 4.850050 8.121872 10.844444 4.638988 3.956105 3.448866 3.470706 6.251409 5.948567 5.417463 4.646390 2.171528 2.169734 1.093760 7.649785 7.150215 5.122481 8.604570 8.387871 6.338790 4.912659 7.029352 7.197602 5.962716 9.339549 10.405534 2.494097 5.474051 0.000000 7.273134 2.456478 5.826975 10.116543 12.330313 5.026931 4.135197 4.914767 5.118276 2.160178 3.437783 2.681764 4.668900 6.328376 6.488676 6.989601 1.094083 3.927115 6.234281 2.189940 3.454988 6.599768 7.314053 8.778816 7.905636 8.509991 10.693716 12.137859 7.301664 4.108261 8.078959 0.000000 4.981569 5.832640 2.502047 12.924145 15.484535 7.322088 4.959312 4.144299 6.375954 3.445767 2.162979 4.701329 2.692509 5.067693 6.983086 6.447420 3.927161 1.094202 8.717957 3.452253 2.189499 9.653611 9.373597 11.539881 11.027878 10.776501 13.865377 15.242071 8.074313 7.015471 7.219034 5.020758 0.000000 8.234465 4.882212 6.168929 12.619497 14.817494 7.380286 5.956889 6.233691 7.202275 3.442617 3.923817 4.678633 5.396143 7.634626 8.436092 8.621212 2.172296 3.438669 8.664360 1.095292 2.183082 9.107252 9.672261 11.274440 10.427943 10.923692 13.220614 14.659285 9.375344 6.543470 9.660482 2.528397 4.358990 0.000000 7.334595 6.153457 4.922086 13.845061 16.233718 8.287990 6.266467 5.949843 7.690686 3.934204 3.441572 5.420073 4.676126 7.151204 8.634088 8.409949 3.442426 2.172786 9.679865 2.184151 1.095099 10.383723 10.526432 12.459667 11.763123 11.885358 14.622679 16.046618 9.689862 7.683292 9.316366 4.361111 2.530271 2.512075 0.000000 8.044186 3.886230 8.486476 4.660384 7.094039 2.639845 4.826843 6.174791 3.913879 6.162336 7.264135 4.781082 7.286025 6.697665 4.721330 6.051480 6.628372 8.557593 2.174072 8.016224 8.886472 1.095464 3.437274 3.435057 2.172034 3.913124 4.975477 6.496951 4.515720 2.563902 6.796163 6.051281 9.407143 8.548185 9.953158 0.000000 6.007587 5.053211 7.248304 4.548797 7.051067 2.759958 4.221214 5.011397 2.961739 6.448897 6.984697 5.099200 6.372356 4.852149 2.742238 3.834926 7.464941 8.362454 2.188994 8.755089 9.154290 3.440672 1.094139 3.433139 3.923972 2.161916 5.873233 6.922194 2.296664 3.665646 4.262048 7.358395 8.903118 9.580362 10.218162 4.346764 0.000000 9.893353 6.226681 10.676859 2.788902 4.865423 4.599436 7.003873 8.292193 5.846490 8.541836 9.619941 7.121103 9.525918 8.575570 6.277786 7.647755 9.001792 10.945064 3.445173 10.396914 11.294060 2.165018 3.924488 2.193560 1.093411 3.452233 2.604371 4.124988 5.689388 4.796222 8.168909 8.364358 11.772770 10.885704 12.364825 2.485914 5.017096 0.000000 8.311127 7.034836 9.724962 2.570395 4.798598 4.673966 6.607207 7.467905 5.255600 8.769580 9.425165 7.354327 8.853250 7.217814 4.946716 6.029031 9.659243 10.810109 3.453109 11.002668 11.528313 3.911616 2.178642 2.168061 3.436229 1.094198 4.045271 4.746023 4.123458 5.478333 6.193802 9.381352 11.388069 11.742978 12.602431 5.007078 2.501920 4.348947 0.000000 1.058804 6.082403 1.509809 10.969855 13.675862 6.019359 3.855387 2.418918 4.661361 4.709747 3.651538 4.820866 2.222795 1.943854 4.392297 3.263289 6.027569 4.332105 7.140332 6.451904 5.730431 8.339624 7.370061 9.693708 9.538930 8.691586 12.112530 13.339593 5.360816 6.323737 3.632287 6.869118 4.003748 7.541547 6.428232 8.450920 6.694809 10.452579 9.086318 0.000000 11.652949 8.154487 12.572196 2.124234 2.694910 6.477159 8.912119 10.174159 7.693940 10.482205 11.564338 9.062538 11.442349 10.363746 7.987590 9.336084 10.907826 12.892017 5.167514 12.297360 13.226176 4.190060 5.097990 2.752141 2.842455 4.069354 1.108038 2.177735 7.275726 6.733052 9.745047 10.226428 13.718600 12.743278 14.293028 4.719303 6.084789 2.351548 4.501102 12.273683 0.000000 11.341962 8.503855 12.490672 2.130449 3.439387 6.550254 8.937533 10.095183 7.625992 10.741797 11.714559 9.280533 11.435943 10.112339 7.685072 8.968224 11.312986 13.084388 5.221086 12.716312 13.542665 4.248140 5.151033 2.793277 2.901626 4.111943 1.109427 2.191286 6.843001 6.967679 9.240178 10.726912 13.841258 13.250561 14.626057 4.774307 6.154455 2.410449 4.540837 12.046514 1.814825 0.000000 12.483875 10.359030 13.903553 2.611398 2.133966 8.187965 10.505063 11.539981 9.113449 12.500214 13.371193 11.021331 12.942512 11.352916 8.917478 10.085961 13.173961 14.768361 6.772295 14.579224 15.327356 6.167932 6.185670 3.965137 4.811173 4.833900 2.166800 1.109882 7.956782 8.760912 10.166736 12.649672 15.455621 15.166760 16.418478 6.932626 6.955583 4.668619 4.667506 13.288918 3.092004 2.529949 0.000000 13.510477 10.591842 14.696462 3.364855 2.056114 8.712389 11.127340 12.296467 9.813361 12.877509 13.889485 11.427348 13.637633 12.295709 9.855004 11.122291 13.377767 15.249888 7.333006 14.775674 15.659719 6.450359 7.014956 4.594322 5.042330 5.751263 2.166028 1.102945 8.984369 9.097753 11.341054 12.727027 16.027169 15.250196 16.736780 7.018223 7.910049 4.550038 5.813936 14.236288 2.534768 2.521380 1.800641 0.000000 12.207887 9.693311 13.423543 2.464498 0.991787 7.728083 10.006671 11.092429 8.709694 11.819370 12.738952 10.398031 12.420786 11.041727 8.697304 9.897753 12.403413 14.089470 6.352872 13.776268 14.567685 5.943984 5.614102 3.673682 4.696897 4.276134 2.608207 2.000559 7.879132 8.208803 10.109253 11.846525 14.812818 14.311785 15.635634 6.803769 6.258844 4.782172 3.967340 12.931626 2.890702 3.646398 2.427652 2.875222 0.000000 C22H17NO5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 358.2390999999997 AuxInfo=1/0/N:20,21,17,18,22,23,25,26,15,16,28,27,19,24,10,11,9,14,7,8,12,13,6,5,1,2,3,4/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,26.1,27.1/rA:45OO1O1OONC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s6s7;;s10;s2s7s10;s3s8s11;s1s8;s9;s14s15;s10;s11;s6;s17;s18s20;s19;s19;s4;s22s24;s23s24;s4;s5s27;s15;s6;s16;s17;s18;s20;s21;s22;s23;s25;s26;s1;s27;s27;s28;s28;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4230966 0.0645785 0.0571360 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= 20503 NPrTT= 106669 LenC2= 15364 LenP2D= 47569. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 1.22D-04 NBF= 314 NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314 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= 288 288 288 288 288 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1277.46235348186 -1277.57243867856 -0.110085196706 -1277.57743085984 -0.004992181277 -1277.19024131784 0.387189542000 -1277.79499605473 -0.604754736890 -1277.82170857353 -0.026712518798 -1277.82887607199 -0.007167498463 -1277.83418143428 -0.005305362291 -1277.83442898312 -0.000247548844 -1277.83447787509 -0.000048891968 -1277.83448635830 -0.000008483212 -1277.83457021590 -0.000083857591 -1277.83458613474 -0.000015918845 -1277.83454910027 0.000037034468 -1277.83458702920 -0.000037928926 -1277.83458982029 -0.000002791091 -1277.83458985125 -0.000000030961 -1277.83458985223 -0.000000000979 -1277.83458985237 -0.000000000136 -1277.83458985240 -0.000000000037 -1277.83458985 20 1.271765112212e+03 -7.650936871153e+03 2.766531498621e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 318712 IEndB= 318712 NGot= 939524096 MDV= 939320935 LenX= 939320935 LenY= 939221898 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 939523328 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 620000000 NMat= 138 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 138 NMatS0= 138 NMatT0= 0 NMatD0= 138 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 2.12D-14 1.00D-09 XBig12= 4.51D+03 5.92D+01. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 2.12D-14 1.00D-09 XBig12= 1.18D+03 4.41D+00. 135 vectors produced by pass 2 Test12= 2.12D-14 1.00D-09 XBig12= 3.90D+00 2.07D-01. 135 vectors produced by pass 3 Test12= 2.12D-14 1.00D-09 XBig12= 2.31D-03 3.39D-03. 111 vectors produced by pass 4 Test12= 2.12D-14 1.00D-09 XBig12= 4.35D-07 4.68D-05. 23 vectors produced by pass 5 Test12= 2.12D-14 1.00D-09 XBig12= 4.31D-11 5.10D-07. 2 vectors produced by pass 6 Test12= 2.12D-14 1.00D-09 XBig12= 9.08D-15 7.16D-09. InvSVY: IOpt=1 It= 1 EMax= 5.68D-14 Solved reduced A of dimension 676 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 348.53 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 608.397 40.806 306.437 -21.043 10.333 130.744 1320.854 169.486 807.899 -58.757 33.836 228.458 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7014.800S 2017-07-25T03:57:20.000+02:00 -18.81087 -18.78664 -18.77039 -18.76373 -18.75877 -14.03954 -9.99920 -9.99231 -9.99105 -9.98219 -9.98083 -9.97077 -9.96379 -9.95874 -9.93799 -9.93637 -9.93600 -9.93573 -9.93545 -9.93393 -9.92765 -9.92728 -9.92697 -9.92683 -9.92657 -9.92373 -9.92367 -9.92188 -0.98657 -0.98564 -0.94818 -0.94566 -0.93162 -0.88796 -0.80928 -0.79869 -0.78393 -0.74093 -0.72160 -0.70334 -0.70174 -0.69802 -0.69495 -0.66149 -0.63077 -0.60734 -0.59689 -0.59403 -0.57148 -0.56436 -0.54576 -0.53671 -0.51603 -0.50353 -0.49940 -0.48890 -0.48371 -0.46486 -0.45717 -0.44640 -0.43788 -0.43176 -0.43017 -0.42599 -0.41453 -0.40735 -0.39752 -0.39703 -0.39512 -0.39164 -0.38770 -0.38592 -0.38245 -0.37249 -0.36780 -0.36722 -0.36583 -0.35522 -0.34904 -0.34106 -0.33065 -0.32865 -0.32307 -0.32179 -0.31128 -0.30341 -0.30143 -0.28494 -0.26447 -0.25505 -0.24784 -0.24608 -0.24391 -0.23109 -0.22636 -0.22180 -0.21328 -0.18079 -0.13927 -0.09089 -0.06294 -0.05849 -0.05065 -0.02868 0.00285 0.00968 0.02154 0.06452 0.06894 0.07582 0.08382 0.08513 0.08927 0.09591 0.09775 0.10280 0.11696 0.12150 0.12244 0.13033 0.13540 0.13808 0.14086 0.14460 0.14713 0.15136 0.15498 0.15660 0.16477 0.17096 0.17396 0.17946 0.18889 0.19173 0.19517 0.19626 0.20054 0.21086 0.21130 0.21682 0.23559 0.24027 0.24505 0.24987 0.25720 0.25787 0.26432 0.26686 0.26940 0.27638 0.27810 0.28337 0.28781 0.29307 0.29543 0.29797 0.30490 0.30826 0.31562 0.31990 0.32391 0.32759 0.33020 0.33614 0.33778 0.34181 0.34524 0.34787 0.34895 0.35326 0.35602 0.36147 0.36538 0.37073 0.37128 0.37798 0.37961 0.38219 0.38703 0.39046 0.39145 0.39778 0.40334 0.40628 0.40729 0.41788 0.42205 0.42629 0.43727 0.44056 0.45624 0.45894 0.46344 0.47313 0.47568 0.48514 0.48635 0.48919 0.49738 0.50830 0.51851 0.52155 0.54280 0.54829 0.55492 0.55673 0.56827 0.58172 0.59291 0.60178 0.60906 0.61519 0.62363 0.63020 0.63371 0.64154 0.64613 0.65261 0.65758 0.67339 0.68198 0.70592 0.71814 0.73621 0.73769 0.75328 0.76134 0.78118 0.79111 0.81090 0.82641 0.83617 0.84016 0.84762 0.85834 0.88153 0.88531 0.89742 0.90764 0.91161 0.92337 0.92795 0.93519 0.93846 0.95523 0.96428 0.96834 0.98010 0.98877 0.99715 1.00037 1.01885 1.02801 1.03511 1.04143 1.05595 1.06403 1.06829 1.08003 1.08588 1.09544 1.12502 1.13540 1.14986 1.15592 1.16582 1.18865 1.21045 1.21878 1.23408 1.24079 1.25341 1.26934 1.27518 1.28981 1.33148 1.35135 1.42695 1.46032 1.47884 1.51178 1.62411 1.65182 1.73701 1.78699 1.79085 22.22311 22.29022 22.43227 22.46550 22.49518 22.51382 22.55465 22.55794 22.56131 22.57584 22.58362 22.60599 22.61036 22.63969 22.68229 22.69101 22.70869 22.72294 22.72705 22.75856 22.77399 22.79419 31.54339 41.46953 41.53005 41.54529 41.54749 41.56922 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O O O O O N C C C C 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 H H H H H H -0.377656 -0.318203 -0.339317 -0.291597 -0.439538 -0.489433 0.066785 0.107549 0.280733 0.301458 0.299979 -0.140608 -0.090235 0.079558 -0.355556 -0.360000 -0.392925 -0.380462 0.431205 -0.226215 -0.229018 -0.435910 -0.361128 0.361342 -0.324723 -0.377360 -0.277480 -0.337374 0.277549 0.378637 0.264419 0.294652 0.293383 0.238395 0.239342 0.251813 0.272032 0.249743 0.252869 0.389673 0.229934 0.206567 0.207383 0.216100 0.353640 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 24 25 26 27 28 O O O O O N C C C C C C C C C C C C C C C C C C C C C C 0.012016 -0.318203 -0.339317 -0.291597 -0.085898 -0.110795 0.066785 0.107549 0.280733 0.301458 0.299979 -0.140608 -0.090235 0.079558 -0.078007 -0.095581 -0.098273 -0.087079 0.431205 0.012180 0.010324 -0.184096 -0.089096 0.361342 -0.074980 -0.124490 0.159021 0.086109 0.00000 7.10887757e-01 -6.18126113e-01 -6.92434489e-01 6.08396568e+02 4.08056179e+01 3.06436675e+02 -2.10430851e+01 1.03334892e+01 1.30744023e+02 -5.0987 -2.4242 -0.0005 0.0006 0.0012 5.6879 17.6409 27.8907 30.5503 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.5839 27.8384 30.4341 49.6136 64.4854 80.9393 95.1285 106.4513 124.3434 153.4558 156.2470 164.7122 188.1981 197.2430 227.5421 247.7388 281.3266 308.8233 338.3115 351.0705 377.4172 380.7280 398.3117 414.6194 415.6303 425.0290 427.4871 430.3936 438.6333 457.5662 464.1219 497.4591 501.9287 515.2726 540.6924 567.0405 584.9729 620.3850 635.1927 655.0030 662.2671 699.8867 706.8648 717.5060 725.4707 748.9148 760.7987 802.6486 806.8390 816.2897 826.0181 842.2463 844.1563 861.2152 875.1999 890.0314 892.8513 911.8871 929.3741 939.0532 954.2963 965.7357 985.2995 990.3474 996.6526 998.8224 1014.1058 1016.3636 1023.8415 1049.5959 1068.3379 1086.2983 1088.1502 1121.2349 1164.9216 1165.5552 1175.6438 1178.6826 1189.0208 1217.8285 1223.5409 1244.9025 1250.4674 1261.1909 1282.3509 1285.8075 1306.8371 1332.0685 1333.4876 1352.3570 1357.1841 1369.8494 1383.0794 1389.2502 1391.7412 1405.8206 1429.8253 1440.9478 1454.2424 1457.7777 1458.4595 1468.9752 1495.4707 1502.2353 1511.6615 1561.7273 1575.1955 1595.7650 1608.9406 1610.2499 1617.2428 1628.3631 2450.4921 2966.2973 2976.3288 2986.4646 3038.6800 3083.4950 3136.5268 3142.8749 3149.1138 3152.9102 3160.9117 3165.6040 3168.9862 3172.4019 3173.5930 3181.6216 3556.7191 6.5988 4.1749 5.6726 6.8457 4.6487 6.0554 4.9016 4.8709 4.6956 5.6393 6.9729 5.5780 5.3416 6.8893 4.7900 5.6329 3.3131 4.0654 6.2106 5.8936 6.1700 4.5262 9.5012 3.1027 2.3169 5.3440 3.0919 3.2756 3.4982 4.7218 4.3268 5.6726 5.1450 2.8422 5.3710 3.5882 5.4995 5.7921 6.8554 6.3632 5.1844 5.7058 4.1765 3.0745 4.5662 3.8120 6.0316 1.6780 1.8459 2.1563 1.6352 3.0149 1.6768 6.8707 2.9405 3.2818 2.5694 1.4900 1.6949 1.3697 1.3454 5.5332 1.3159 2.5271 1.3877 2.6473 1.3626 1.0633 2.5804 3.1053 2.3093 2.5348 1.7464 1.3177 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