Gaussian 09 GINC-KIMIK2029 CBGUSER 000163539 EM64L-G09RevD.01 5-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:23,22,21,20,19,15,18,16,13,17,8,14,12,11,9,6,10,7,5,2,1,3,4/E:(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,22.1,23.1/rA:36OOO1O1NC3CC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s3s4;;s1s6;s6;s2s7;s5s6;;s10s11;s8s11;s11;s8;s9s15;s14;s12;s17s18;s14;s17;s20;s21s22;s7;s9;s13;s15;s16;s18;s19;s20;s1;s21;s2;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30495.inp" -scrdir="/scratch/" chk=000163539.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 000163539 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 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 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 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 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 (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 1 1 2 2 3 4 5 6 6 6 7 7 8 8 9 9 10 11 11 11 12 13 14 14 15 15 16 17 17 18 18 19 20 20 21 21 22 22 23 7 32 9 34 5 5 10 7 8 10 9 24 13 15 16 25 12 12 13 14 18 26 17 20 16 27 28 19 21 19 29 30 22 31 23 33 23 35 36 1.4281 0.9726 1.4268 0.9724 1.2478 1.248 1.4331 1.5106 1.3983 1.3985 1.5408 1.0883 1.4038 1.4655 1.501 1.097 1.4052 1.4176 1.4185 1.4408 1.3972 1.0881 1.4194 1.4178 1.3395 1.0846 1.0864 1.3968 1.4054 1.3908 1.0728 1.0894 1.3975 1.087 1.3912 1.0887 1.3861 1.0862 1.0857 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 9 3 3 4 7 7 8 1 1 1 6 6 9 6 6 13 2 2 2 7 7 16 5 5 6 12 12 13 10 10 11 8 8 11 11 11 17 8 8 16 9 9 15 14 14 19 12 12 19 17 17 18 14 14 22 17 17 23 20 20 23 21 21 22 1 2 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 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 32 34 4 10 10 8 10 10 6 9 24 9 24 24 13 15 15 7 16 25 16 25 25 6 12 12 13 14 14 11 18 18 11 26 26 17 20 20 16 27 27 15 28 28 19 21 21 19 29 29 18 30 30 22 31 31 23 33 33 23 35 35 22 36 36 108.5081 107.7018 123.5879 118.2201 118.192 120.6408 120.268 119.0234 106.81 109.1724 112.1649 113.5819 116.3218 98.6299 119.6671 120.123 120.2098 109.8101 107.2856 107.699 113.821 109.7694 108.251 118.4377 120.0791 121.4748 116.6939 119.1551 124.151 120.6443 119.3838 119.9716 122.4941 117.5176 119.9877 119.2122 124.1986 116.5892 120.4759 118.9083 120.5657 123.0852 117.7532 119.1568 119.9348 120.6352 119.43 120.9057 133.8483 105.2061 120.8206 120.2626 118.9156 122.2053 121.1451 116.6496 121.0263 120.5493 118.4244 119.9915 119.9124 120.0961 119.5525 120.1772 120.2703 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 32 32 32 34 34 34 3 3 4 4 8 8 8 10 10 10 7 7 10 10 7 7 8 8 1 1 1 6 6 6 24 24 24 6 6 15 15 6 6 13 13 2 2 7 7 25 25 5 5 6 6 13 13 14 14 12 12 14 14 12 12 13 13 10 10 11 11 11 11 20 20 11 11 17 17 8 8 27 27 14 14 21 21 14 14 19 19 12 12 29 29 14 14 31 31 17 17 33 33 20 20 35 35 1 1 1 2 2 2 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 7 7 7 9 9 9 10 10 10 10 7 7 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 9 9 9 9 9 13 13 13 13 15 15 15 15 16 16 16 16 16 16 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 18 18 18 18 17 17 17 17 20 20 20 20 16 16 16 16 19 19 19 19 21 21 21 21 19 19 19 19 22 22 22 22 23 23 23 23 23 23 23 23 6 9 24 7 16 25 6 12 6 12 1 9 24 1 9 24 13 15 13 15 5 12 5 12 2 16 25 2 16 25 2 16 25 11 26 11 26 16 27 16 27 15 28 15 28 15 28 11 18 11 18 10 18 10 18 8 26 8 26 17 20 17 20 19 29 19 29 19 21 19 21 22 31 22 31 9 28 9 28 18 30 18 30 23 33 23 33 17 30 17 30 23 35 23 35 22 36 22 36 21 36 21 36 54.2503 -68.9455 -177.1966 67.8415 -167.9859 -51.6523 -178.964 0.0018 0.9961 179.9619 -95.4884 24.9231 138.4143 81.4859 -158.1026 -44.6114 177.0582 -2.7885 0.0467 -179.8 1.4826 -177.468 178.5055 -0.4451 -153.1552 86.5619 -34.9359 87.7763 -32.5067 -154.0044 -35.9762 -156.2591 82.2432 0.3637 -179.9163 -179.7897 -0.0697 -11.8819 170.6788 168.2723 -9.1671 -100.9302 78.2615 20.7632 -160.0451 143.1009 -37.7074 -178.4904 1.3018 0.4432 -179.7645 -0.0384 -179.8295 179.872 0.0809 -0.3622 179.9246 179.7324 0.0191 -0.045 179.958 179.8583 -0.1387 -179.8656 2.8051 -0.0719 -177.4012 -0.0006 -179.9737 179.9966 0.0235 179.9921 -0.0247 -0.005 179.9782 1.8971 -177.2838 179.2938 0.1129 0.011 179.5987 179.9845 -0.4279 -0.0264 179.9875 -179.9996 0.0143 0.0254 -179.5677 178.0298 -1.5634 -0.0115 179.9947 -179.9954 0.0107 0.0093 -179.984 179.9957 0.0025 0.0094 -179.9974 -179.9967 -0.0035 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 216 216 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 36 36 36 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= 13530 NPrTT= 70647 LenC2= 11783 LenP2D= 38321. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 1.16D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00204 0.00477 0.00894 0.01154 0.01243 0.01490 0.01698 0.01731 0.01775 0.01810 0.01833 0.01863 0.01918 0.01936 0.01973 0.01990 0.02004 0.02062 0.02104 0.02129 0.02138 0.02173 0.02183 0.02190 0.02203 0.02239 0.02243 0.02481 0.04173 0.04916 0.05652 0.06598 0.07617 0.08122 0.10385 0.13197 0.13683 0.15890 0.15933 0.15954 0.15995 0.15999 0.16002 0.16004 0.16059 0.16134 0.16276 0.16709 0.18777 0.21054 0.21998 0.22456 0.22747 0.23214 0.23629 0.24424 0.24604 0.24659 0.24919 0.25036 0.25718 0.27401 0.30426 0.31457 0.33061 0.33952 0.34159 0.34883 0.34970 0.35046 0.35202 0.35212 0.35270 0.35289 0.35335 0.35451 0.35696 0.36891 0.37254 0.39211 0.39735 0.40641 0.41091 0.41469 0.42632 0.43035 0.43468 0.44336 0.44730 0.45036 0.45439 0.45775 0.45858 0.46843 0.47630 0.52621 0.52914 0.55279 0.66040 0.77342 0.83269 1.14814 RFO step: Lambda=-4.47644081D-08. 1 2 0.00048282 0.00000066 0.00000067 0.00000008 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 2.80870 1.87778 2.79684 1.87652 2.43647 2.44369 2.81238 2.87880 2.71500 2.64797 2.92825 2.07764 2.65431 2.78269 2.85863 2.09910 2.71838 2.73168 2.68907 2.77113 2.73039 2.06781 2.72383 2.70080 2.57650 2.07302 2.06816 2.72604 2.70040 2.61108 2.06306 2.07127 2.64848 2.06729 2.64371 2.07145 2.69223 2.06983 2.06941 1.89352 1.89588 2.15968 2.06573 2.05777 2.05247 2.17129 2.05318 1.90932 1.91049 1.80622 1.97746 1.94715 1.90529 2.09461 2.08271 2.10561 1.95546 1.84909 1.92651 1.95927 1.84999 1.92488 2.06292 2.05965 2.16059 2.06791 2.08707 2.12815 2.05153 2.14680 2.08453 2.13844 2.05408 2.09045 2.07784 2.14688 2.05846 2.13561 2.04689 2.09932 2.10629 2.05883 2.11600 2.08400 2.09363 2.10555 2.10685 2.08859 2.08766 2.12588 2.06567 2.09161 2.11695 2.10015 2.06608 2.10871 2.07288 2.10160 2.10226 2.09040 2.09053 2.08636 2.10234 2.09448 1.02883 -1.14747 3.10616 1.10566 -3.03552 -0.95168 -2.22938 0.90423 0.91577 -2.23382 -1.51557 0.62120 2.77981 1.50310 -2.64331 -0.48470 3.01419 -0.15166 -0.01296 3.10438 0.11620 -3.01690 3.13483 0.00173 -2.82909 1.37588 -0.72670 1.31798 -0.76024 -2.86282 -0.86338 -2.94160 1.23901 0.01724 3.13601 -3.09978 0.01899 -0.18537 3.01221 2.93181 -0.15379 -1.67080 1.40269 0.46879 -2.74090 2.52747 -0.68222 -3.12750 0.04187 0.00562 -3.10819 -0.00185 3.11299 -3.13272 -0.01788 -0.00950 -3.12781 3.12111 0.00279 0.01531 -3.12755 -3.11518 0.02515 3.11798 -0.03716 0.00468 3.13272 0.00020 3.13933 -3.14019 -0.00105 -3.14037 0.00397 -0.00003 -3.13888 0.00703 -3.06421 3.09100 0.01976 -0.01380 3.13626 3.13026 -0.00286 0.00108 -3.14157 3.14018 -0.00246 0.01139 -3.13879 -3.11666 0.01634 0.00113 -3.13994 3.14002 -0.00104 0.00001 3.14099 -3.14051 0.00047 -0.00111 3.14109 3.13995 -0.00103 -0.00007 -0.00001 -0.00002 -0.00001 0.00000 0.00003 -0.00003 0.00003 -0.00002 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 -0.00002 0.00000 0.00003 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00003 0.00004 0.00000 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00005 -0.00002 0.00001 0.00001 -0.00002 0.00000 0.00003 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00024 -0.00005 0.00001 -0.00002 0.00006 0.00004 -0.00022 -0.00003 -0.00004 0.00005 -0.00009 -0.00003 0.00000 0.00000 -0.00008 0.00000 -0.00003 0.00000 -0.00003 0.00000 0.00003 -0.00001 -0.00003 0.00000 0.00001 -0.00001 -0.00001 -0.00004 0.00000 -0.00004 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00003 -0.00001 -0.00001 0.00026 0.00001 -0.00004 0.00000 0.00004 0.00000 -0.00003 0.00001 -0.00012 0.00008 0.00018 0.00000 0.00000 -0.00012 0.00001 -0.00002 0.00001 -0.00001 0.00002 -0.00001 0.00001 -0.00002 0.00001 -0.00002 0.00004 -0.00002 0.00002 -0.00004 0.00002 0.00000 -0.00001 0.00001 -0.00002 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0.00010 0.00015 0.00004 0.00023 0.00012 -0.00003 0.00000 -0.00009 -0.00006 0.00008 0.00007 0.00010 0.00009 -0.00009 -0.00008 -0.00013 -0.00012 -0.00007 0.00001 -0.00002 0.00000 0.00000 0.00001 -0.00003 0.00011 -0.00003 0.00000 0.00006 -0.00001 0.00002 -0.00001 0.00005 0.00000 0.00001 0.00001 -0.00003 -0.00001 0.00003 0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00004 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00002 0.00000 0.00000 -0.00014 0.00004 -0.00003 0.00002 0.00001 -0.00001 -0.00002 0.00004 0.00007 -0.00005 -0.00007 -0.00001 -0.00002 0.00007 0.00000 0.00004 -0.00004 -0.00003 0.00004 0.00004 0.00001 -0.00004 -0.00002 0.00003 0.00002 -0.00005 0.00002 0.00003 -0.00005 0.00002 0.00001 -0.00003 -0.00002 0.00002 0.00000 0.00001 -0.00004 0.00003 0.00000 -0.00003 0.00003 0.00001 0.00000 -0.00001 -0.00003 0.00000 0.00002 0.00000 0.00004 -0.00004 0.00002 0.00000 -0.00003 -0.00003 0.00002 0.00001 -0.00002 0.00000 0.00002 0.00001 -0.00003 0.00002 0.00000 -0.00001 0.00001 0.00003 0.00003 0.00000 0.00125 0.00127 0.00129 -0.00002 -0.00014 -0.00002 -0.00013 0.00000 -0.00003 0.00005 0.00007 0.00004 0.00012 -0.00004 -0.00004 -0.00010 -0.00010 -0.00005 0.00008 0.00002 0.00014 0.00016 0.00012 0.00016 0.00011 0.00008 0.00012 0.00009 0.00005 0.00010 0.00011 0.00007 0.00010 0.00006 0.00004 -0.00002 0.00004 -0.00002 -0.00006 -0.00001 -0.00007 -0.00001 -0.00012 -0.00006 -0.00006 -0.00006 -0.00019 -0.00018 0.00018 0.00017 0.00022 0.00022 -0.00015 -0.00011 -0.00019 -0.00015 -0.00019 -0.00025 -0.00015 -0.00021 -0.00007 -0.00003 -0.00006 -0.00002 0.00002 0.00002 0.00008 0.00008 -0.00005 -0.00006 -0.00011 -0.00012 0.00002 -0.00004 0.00008 0.00002 0.00014 0.00004 0.00013 0.00003 0.00000 0.00000 0.00001 0.00001 -0.00012 -0.00001 -0.00016 -0.00005 0.00005 0.00003 0.00007 0.00005 -0.00006 -0.00003 -0.00006 -0.00003 0.00004 0.00000 0.00005 0.00002 -0.00032 -0.00004 -0.00001 -0.00002 0.00006 0.00005 -0.00026 0.00008 -0.00006 0.00006 -0.00003 -0.00004 0.00002 -0.00001 -0.00004 0.00000 -0.00001 0.00001 -0.00006 -0.00001 0.00006 0.00001 -0.00005 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00003 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00012 0.00005 -0.00007 0.00002 0.00005 -0.00002 -0.00005 0.00005 -0.00005 0.00002 0.00012 -0.00001 -0.00002 -0.00005 0.00001 0.00002 -0.00003 -0.00004 0.00005 0.00002 0.00003 -0.00006 -0.00001 0.00001 0.00006 -0.00007 0.00004 -0.00001 -0.00003 0.00002 0.00000 -0.00002 -0.00004 0.00001 0.00002 0.00001 -0.00003 0.00002 0.00002 0.00001 -0.00003 -0.00002 0.00006 -0.00004 0.00002 0.00000 -0.00002 0.00001 -0.00009 0.00008 -0.00002 -0.00001 0.00003 -0.00001 -0.00002 0.00003 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00033 -0.00030 -0.00031 0.00329 0.00334 0.00338 0.00023 0.00027 0.00027 0.00031 0.00001 -0.00001 -0.00009 -0.00015 -0.00017 -0.00026 -0.00006 -0.00007 0.00009 0.00008 0.00025 0.00020 0.00008 0.00004 0.00002 -0.00004 -0.00001 0.00008 0.00001 0.00004 0.00014 0.00008 0.00011 -0.00007 -0.00021 -0.00006 -0.00020 0.00014 0.00006 0.00013 0.00005 0.00004 -0.00001 0.00005 0.00000 -0.00001 -0.00006 -0.00024 -0.00016 -0.00019 -0.00011 0.00021 0.00014 0.00027 0.00019 -0.00009 0.00005 -0.00015 -0.00001 0.00003 -0.00003 0.00009 0.00003 -0.00030 -0.00034 -0.00023 -0.00026 -0.00021 -0.00015 -0.00016 -0.00009 0.00011 0.00016 0.00006 0.00010 -0.00012 -0.00007 -0.00003 0.00002 0.00019 0.00019 0.00012 0.00013 0.00005 0.00004 0.00012 0.00010 0.00003 0.00003 0.00007 0.00006 0.00001 0.00003 -0.00003 -0.00001 0.00002 0.00004 0.00004 0.00006 -0.00006 -0.00008 -0.00008 -0.00010 2.80839 1.87774 2.79683 1.87649 2.43653 2.44373 2.81213 2.87888 2.71494 2.64803 2.92822 2.07760 2.65434 2.78269 2.85859 2.09910 2.71837 2.73168 2.68901 2.77112 2.73044 2.06782 2.72378 2.70078 2.57651 2.07302 2.06815 2.72604 2.70039 2.61105 2.06305 2.07127 2.64848 2.06730 2.64371 2.07145 2.69222 2.06983 2.06940 1.89364 1.89593 2.15961 2.06576 2.05782 2.05246 2.17124 2.05323 1.90926 1.91051 1.80633 1.97745 1.94713 1.90524 2.09462 2.08273 2.10558 1.95542 1.84914 1.92653 1.95930 1.84993 1.92487 2.06293 2.05971 2.16052 2.06795 2.08706 2.12812 2.05154 2.14679 2.08452 2.13840 2.05409 2.09047 2.07786 2.14685 2.05848 2.13563 2.04690 2.09929 2.10627 2.05889 2.11596 2.08403 2.09362 2.10554 2.10686 2.08850 2.08774 2.12586 2.06566 2.09164 2.11695 2.10013 2.06611 2.10870 2.07287 2.10161 2.10226 2.09041 2.09052 2.08636 2.10235 2.09447 1.02850 -1.14777 3.10585 1.10895 -3.03218 -0.94830 -2.22915 0.90450 0.91603 -2.23351 -1.51556 0.62120 2.77972 1.50295 -2.64348 -0.48496 3.01413 -0.15173 -0.01287 3.10446 0.11645 -3.01670 3.13491 0.00176 -2.82907 1.37584 -0.72671 1.31805 -0.76022 -2.86277 -0.86324 -2.94151 1.23912 0.01717 3.13580 -3.09984 0.01880 -0.18523 3.01227 2.93194 -0.15374 -1.67076 1.40269 0.46884 -2.74090 2.52746 -0.68228 -3.12774 0.04171 0.00543 -3.10831 -0.00164 3.11313 -3.13245 -0.01768 -0.00959 -3.12776 3.12096 0.00279 0.01534 -3.12758 -3.11509 0.02518 3.11768 -0.03749 0.00445 3.13246 -0.00002 3.13919 -3.14036 -0.00115 -3.14026 0.00413 0.00003 -3.13878 0.00692 -3.06428 3.09097 0.01978 -0.01361 3.13645 3.13038 -0.00274 0.00113 -3.14154 3.14031 -0.00236 0.01143 -3.13876 -3.11659 0.01641 0.00114 -3.13990 3.14000 -0.00105 0.00003 3.14104 -3.14047 0.00054 -0.00117 3.14101 3.13987 -0.00113 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000069 0.000010 0.004898 0.000483 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.037773e-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 R38 R39 1 1 2 2 3 4 5 6 6 6 7 7 8 8 9 9 10 11 11 11 12 13 14 14 15 15 16 17 17 18 18 19 20 20 21 21 22 22 23 7 32 9 34 5 5 10 7 8 10 9 24 13 15 16 25 12 12 13 14 18 26 17 20 16 27 28 19 21 19 29 30 22 31 23 33 23 35 36 1.4863 0.9937 1.48 0.993 1.2893 1.2931 1.4882 1.5234 1.4367 1.4012 1.5496 1.0994 1.4046 1.4725 1.5127 1.1108 1.4385 1.4455 1.423 1.4664 1.4449 1.0942 1.4414 1.4292 1.3634 1.097 1.0944 1.4426 1.429 1.3817 1.0917 1.0961 1.4015 1.094 1.399 1.0962 1.4247 1.0953 1.0951 -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 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 7 9 3 3 4 7 7 8 1 1 1 6 6 9 6 6 13 2 2 2 7 7 16 5 5 6 12 12 13 10 10 11 8 8 11 11 11 17 8 8 16 9 9 15 14 14 19 12 12 19 17 17 18 14 14 22 17 17 23 20 20 23 21 21 22 1 2 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 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 32 34 4 10 10 8 10 10 6 9 24 9 24 24 13 15 15 7 16 25 16 25 25 6 12 12 13 14 14 11 18 18 11 26 26 17 20 20 16 27 27 15 28 28 19 21 21 19 29 29 18 30 30 22 31 31 23 33 33 23 35 35 22 36 36 108.4908 108.6258 123.7404 118.3579 117.9014 117.5981 124.4058 117.6387 109.3958 109.4629 103.4885 113.3 111.5634 109.1653 120.0124 119.3302 120.6425 112.0397 105.945 110.3809 112.258 105.9967 110.2876 118.1964 118.0092 123.7927 118.4825 119.5805 121.9341 117.5439 123.0024 119.4349 122.5233 117.6901 119.7738 119.0517 123.0072 117.9411 122.3615 117.2783 120.2821 120.6815 117.9624 121.238 119.4046 119.9559 120.6393 120.7137 119.6674 119.6144 121.8037 118.3542 119.8404 121.2925 120.3299 118.3774 120.82 118.7671 120.4129 120.4506 119.771 119.7783 119.5398 120.4553 120.0048 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 32 32 32 34 34 34 3 3 4 4 8 8 8 10 10 10 7 7 10 10 7 7 8 8 1 1 1 6 6 6 24 24 24 6 6 15 15 6 6 13 13 2 2 7 7 25 25 5 5 6 6 13 13 14 14 12 12 14 14 12 12 13 13 10 10 11 11 11 11 20 20 11 11 17 17 8 8 27 27 14 14 21 21 14 14 19 19 12 12 29 29 14 14 31 31 17 17 33 33 20 20 35 1 1 1 2 2 2 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 7 7 7 9 9 9 10 10 10 10 7 7 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 9 9 9 9 9 13 13 13 13 15 15 15 15 16 16 16 16 16 16 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 18 18 18 18 17 17 17 17 20 20 20 20 16 16 16 16 19 19 19 19 21 21 21 21 19 19 19 19 22 22 22 22 23 23 23 23 23 23 23 6 9 24 7 16 25 6 12 6 12 1 9 24 1 9 24 13 15 13 15 5 12 5 12 2 16 25 2 16 25 2 16 25 11 26 11 26 16 27 16 27 15 28 15 28 15 28 11 18 11 18 10 18 10 18 8 26 8 26 17 20 17 20 19 29 19 29 19 21 19 21 22 31 22 31 9 28 9 28 18 30 18 30 23 33 23 33 17 30 17 30 23 35 23 35 22 36 22 36 21 36 21 58.9478 -65.7452 177.9699 63.3494 -173.9224 -54.527 -127.7339 51.8083 52.4695 -127.9883 -86.8357 35.5922 159.2714 86.1215 -151.4506 -27.7714 172.7004 -8.6893 -0.7427 177.8677 6.6579 -172.8557 179.6125 0.0988 -162.095 78.8322 -41.6368 75.5145 -43.5583 -164.0273 -49.4682 -168.541 70.99 0.9876 179.6801 -177.6043 1.0882 -10.6209 172.5869 167.9804 -8.8117 -95.7298 80.3685 26.8597 -157.042 144.8134 -39.0882 -179.1926 2.3992 0.3219 -178.0863 -0.1057 178.3615 -179.4915 -1.0243 -0.5444 -179.2105 178.8262 0.1601 0.8774 -179.1953 -178.4865 1.4409 178.6473 -2.1288 0.2679 179.4918 0.0112 179.8706 -179.9198 -0.0604 -179.93 0.2274 -0.0019 -179.8445 0.403 -175.5663 177.1013 1.132 -0.7907 179.6943 179.3509 -0.164 0.0617 -179.9988 179.9193 -0.1412 0.6528 -179.8393 -178.5714 0.9365 0.0645 -179.9052 179.9101 -0.0596 0.0007 179.9656 -179.9378 0.0271 -0.0639 179.9711 179.9058 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 294.1968999999998 AuxInfo=1/0/N:23,22,21,20,19,15,18,16,13,17,8,14,12,11,9,6,10,7,5,2,1,3,4/E:(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,22.1,23.1/rA:36OOO1O1NC3CC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s3s4;;s1s6;s6;s2s7;s5s6;;s10s11;s8s11;s11;s8;s9s15;s14;s12;s17s18;s14;s17;s20;s21s22;s7;s9;s13;s15;s16;s18;s19;s20;s1;s21;s2;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.615215 0.000000 4.372933 5.873006 0.000000 2.670139 4.177663 2.199427 0.000000 3.231212 4.704587 1.247835 1.247958 0.000000 2.359922 3.238000 3.557589 2.691844 2.432774 0.000000 1.428119 2.429020 4.090350 2.376466 2.842910 1.510601 0.000000 3.252837 3.597979 4.711281 4.089396 3.711856 1.398328 2.527912 0.000000 2.420552 1.426808 5.556799 3.796551 4.313930 2.553132 1.540845 2.902416 0.000000 3.122195 4.317586 2.302609 2.302378 1.433085 1.398518 2.523383 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2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.13230 0.85945 0.94551 0.90727 1.29575 1.18885 0.97520 0.49074 0.38482 0.21574 1.13231 0.85947 0.94564 0.90190 1.24797 1.17869 1.03427 0.42771 0.38682 0.28866 1.13262 0.85888 0.98134 0.91951 1.20185 1.09414 1.04817 0.30389 0.28888 0.37731 1.13264 0.85886 0.98349 0.92430 0.90967 1.37974 1.04939 0.14306 0.42974 0.36236 1.15951 0.83051 0.89461 0.58769 0.96980 1.01385 0.99271 0.03826 0.17579 0.29807 1.17430 0.81361 0.75457 0.42871 0.92565 0.93238 0.76119 -0.07384 -0.00764 0.21278 1.17432 0.81384 0.73756 0.61327 0.88024 0.93968 0.77420 0.03727 0.14693 0.09447 1.17428 0.81374 0.75225 0.43237 0.93434 0.92235 0.78332 -0.24216 -0.36677 0.20588 1.17434 0.81396 0.73593 0.63221 0.94426 0.90868 0.73967 0.20126 0.12874 0.03514 1.17421 0.81365 0.75424 0.39744 0.94881 0.82302 0.85895 -0.05603 0.00056 0.21350 1.17426 0.81364 0.75015 0.45966 0.93042 0.92312 0.78574 -0.15055 -0.30077 0.20301 1.17422 0.81368 0.75536 0.40721 0.92817 0.94657 0.79234 -0.09723 -0.05984 0.20293 1.17433 0.81379 0.74824 0.62151 0.93050 0.94907 0.74540 0.33405 0.25622 0.23654 1.17427 0.81369 0.75104 0.44663 0.91855 0.93208 0.78652 -0.10834 -0.05286 0.21127 1.17435 0.81395 0.75387 0.52618 0.94137 0.92013 0.77531 0.12236 0.15997 0.24338 1.17439 0.81400 0.75534 0.50689 0.93989 0.91423 0.75203 0.03875 0.08773 0.21430 1.17427 0.81370 0.75952 0.39257 0.93953 0.93988 0.77413 -0.17246 -0.30463 0.19595 1.17428 0.81386 0.75118 0.54241 0.93130 0.98370 0.73903 -0.00872 0.17112 0.23091 1.17436 0.81382 0.75168 0.59574 0.95544 0.93429 0.73449 0.28333 0.11731 0.24268 1.17433 0.81397 0.75077 0.54259 0.93327 0.93463 0.76197 0.05016 0.14689 0.24313 1.17434 0.81393 0.75313 0.55624 0.92893 0.94666 0.75594 0.08459 0.19240 0.24250 1.17437 0.81405 0.75491 0.52044 0.92807 0.94576 0.75561 0.01745 0.11184 0.23796 1.17436 0.81408 0.75513 0.52598 0.95199 0.92771 0.75308 0.15116 -0.03775 0.23409 0.51546 0.20635 0.51834 0.24349 0.52037 0.23698 0.52031 0.22716 0.51952 0.24589 0.51180 0.18527 0.52003 0.23383 0.52299 0.24995 0.49634 0.15874 0.51961 0.22878 0.49876 0.15515 0.51968 0.24215 0.52028 0.23914 3.0392 -4.5223 -0.7093 5.4947 -113.1572 -132.6760 -136.6497 8.4569 0.0195 8.7576 14.3371 -5.1817 -9.1554 8.4569 0.0195 8.7576 60.3676 -62.9595 -9.0253 56.1125 -17.3777 19.2587 -8.6349 14.5549 -7.2087 -26.3453 -6239.6745 -2281.7134 -334.6828 5.4151 -101.7433 85.8338 16.1307 19.6537 12.7820 -1518.2868 -1355.0270 -468.3124 127.8058 24.2410 -28.3492 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 0 294.1968999999998 AuxInfo=1/0/N:23,22,21,20,19,15,18,16,13,17,8,14,12,11,9,6,10,7,5,2,1,3,4/E:(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,22.1,23.1/rA:36OOO1O1NC3CC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s3s4;;s1s6;s6;s2s7;s5s6;;s10s11;s8s11;s11;s8;s9s15;s14;s12;s17s18;s14;s17;s20;s21s22;s7;s9;s13;s15;s16;s18;s19;s20;s1;s21;s2;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.776976 0.000000 4.125581 5.913106 0.000000 3.830957 4.164116 2.277432 0.000000 3.549657 4.692304 1.289324 1.293143 0.000000 2.456357 3.195320 3.487147 2.950288 2.479731 0.000000 1.486301 2.512532 3.948511 2.986654 2.969484 1.523397 0.000000 3.253570 3.560210 4.700319 4.322732 3.789082 1.436716 2.532348 0.000000 2.478917 1.480025 5.455555 4.164351 4.381936 2.566973 1.549566 2.924075 0.000000 3.312387 4.259086 2.387478 2.385009 1.488250 1.401246 2.587780 2.428057 3.850506 0.000000 5.009793 5.593830 4.346841 4.738447 3.822285 2.888709 4.405083 2.479324 5.222478 2.466181 0.000000 4.543247 5.376636 2.970794 3.517466 2.508970 2.504998 3.920124 2.868856 5.042614 1.438505 1.445542 0.000000 4.445305 4.790536 5.013884 5.020836 4.277654 2.460860 3.828000 1.404602 4.313826 2.789469 1.422997 2.465043 0.000000 6.419510 6.952390 5.355157 5.979410 5.025438 4.355069 5.871015 3.824079 6.645575 3.813317 1.466420 2.516508 2.526423 0.000000 3.462799 3.251395 5.949578 5.316093 4.990573 2.511008 2.871471 1.472539 2.500416 3.776141 3.822266 4.340901 2.499931 5.024584 0.000000 3.164911 2.389331 6.264725 5.278767 5.233315 2.916325 2.542685 2.485269 1.512723 4.309912 4.954007 5.197402 3.745028 6.252813 1.363423 0.000000 7.232749 7.891588 5.293671 6.197765 5.211120 5.206015 6.702601 4.985064 7.651754 4.317837 2.506148 2.880007 3.822189 1.441387 6.301656 7.454306 0.000000 5.672362 6.575974 2.925303 3.934779 2.926646 3.830669 5.120206 4.313231 6.340692 2.533981 2.496003 1.444859 3.785113 2.879626 5.784801 6.614435 2.468002 0.000000 6.880280 7.691323 4.216836 5.287218 4.308355 4.961363 6.351879 5.148508 7.484327 3.786924 2.861848 2.456845 4.283780 2.490046 6.586618 7.573198 1.442560 1.381723 0.000000 7.256736 7.615322 6.713824 7.242812 6.329982 5.275069 6.745167 4.402371 7.297252 5.010780 2.544869 3.844871 2.997819 1.429199 5.301018 6.626022 2.459821 4.307431 3.780941 0.000000 8.615098 9.225815 6.603294 7.578881 6.603777 6.606475 8.111737 6.273671 9.014094 5.746819 3.817097 4.308880 5.010362 2.485272 7.508705 8.720987 1.428988 3.765911 2.494814 2.824706 0.000000 8.611983 8.969927 7.761602 8.428239 7.491890 6.638647 8.123619 5.803464 8.694209 6.259985 3.824915 4.983029 4.398927 2.467316 6.676094 8.007557 2.833551 5.139460 4.276109 1.401516 2.439705 0.000000 9.226675 9.706903 7.719369 8.581389 7.615800 7.219781 8.736138 6.619684 9.476230 6.576881 4.331788 5.177073 5.247104 2.865875 7.674474 8.967214 2.459202 4.926644 3.777037 2.453110 1.398992 1.424666 0.000000 2.044545 2.681300 3.586841 2.225099 2.594510 2.181891 1.099439 3.438866 2.174517 2.772092 4.970809 4.203757 4.628977 6.418950 3.902075 3.472190 7.072360 5.192242 6.514369 7.429621 8.499612 8.773989 9.256000 0.000000 2.528658 2.137621 5.976328 4.710587 5.011693 3.466043 2.140960 3.900479 1.110795 4.691087 6.212419 5.962984 5.304241 7.647898 3.344249 2.165050 8.637143 7.221183 8.414326 8.300556 10.012090 9.701640 10.489212 2.531729 0.000000 5.224396 5.364549 6.089224 6.086098 5.371447 3.438490 4.674110 2.144456 4.906052 3.883272 2.183740 3.461610 1.094239 2.757816 2.680307 4.028413 4.187239 4.674186 4.942217 2.663337 5.156434 4.010564 5.095282 5.557251 5.870336 0.000000 4.402917 4.165638 6.842965 6.345798 5.941237 3.481228 3.954664 2.202828 3.504219 4.627431 4.127725 4.941759 2.706455 5.096412 1.096995 2.137926 6.477398 6.361686 6.984219 5.070265 7.550563 6.374130 7.514876 4.996530 4.254552 2.425251 0.000000 3.977335 2.901067 7.331638 6.278444 6.302546 4.010645 3.517230 3.483897 2.244692 5.404041 5.922555 6.262807 4.633132 7.151415 2.145770 1.094421 8.410942 7.687404 8.608468 7.379523 9.630533 8.729096 9.776645 4.374105 2.503918 4.727866 2.484249 0.000000 5.757933 6.771674 2.296656 3.497767 2.574670 4.179233 5.247140 4.952995 6.572484 2.781000 3.484186 2.200225 4.661545 3.971217 6.405381 7.071050 3.452606 1.091726 2.142865 5.398693 4.636519 6.198784 5.885443 5.100540 7.364866 5.624920 7.100130 8.162155 0.000000 7.764955 8.615467 4.667418 5.872636 4.948956 5.936039 7.265318 6.218399 8.451740 4.679016 3.957873 3.451313 5.379778 3.473138 7.665932 8.619949 2.187279 2.148879 1.096070 4.644877 2.704373 4.893338 4.099207 7.325273 9.357701 6.022690 8.079588 9.666198 2.466648 0.000000 7.005399 7.228924 7.098651 7.438884 6.590648 5.133819 6.510317 4.026392 6.867063 5.166253 2.795074 4.228022 2.687703 2.195091 4.660635 6.009186 3.460842 4.979898 4.678152 1.093963 3.918237 2.149046 3.433208 7.308338 7.846846 1.989066 4.253095 6.654900 6.060224 5.617675 0.000000 0.993679 4.114913 4.704577 4.610874 4.165417 2.622933 2.033051 2.973813 2.695082 3.612253 4.835403 4.640793 4.098517 6.181899 2.987987 2.871560 7.121815 5.865510 6.954568 6.861176 8.451105 8.211552 8.932724 2.877457 2.809330 4.729132 3.775664 3.615822 6.111360 7.896919 6.508152 0.000000 9.311574 9.988403 6.867230 7.967499 7.008238 7.344857 8.820841 7.162880 9.810747 6.345350 4.684151 4.922640 5.965380 3.470609 8.458664 9.627884 2.179735 4.084739 2.706248 3.920812 1.096163 3.439379 2.170571 9.108412 10.794051 6.197268 8.566076 10.572127 4.764908 2.451985 5.014397 9.219948 0.000000 3.944472 0.993010 5.768639 3.810654 4.575582 3.595162 2.719191 4.261108 2.028628 4.462802 6.123159 5.685919 5.486151 7.502721 4.135075 3.258740 8.314400 6.756146 7.950708 8.289954 9.676774 9.633240 10.269319 2.477052 2.366948 6.165945 5.102719 3.759535 6.794286 8.802217 7.994164 4.486432 10.364029 0.000000 9.322809 9.581266 8.774871 9.378338 8.463590 7.411904 8.856778 6.434172 9.299687 7.171700 4.707613 5.960437 5.048585 3.455650 7.124240 8.469656 3.928857 6.210766 5.371416 2.165271 3.430227 1.095307 2.186172 9.576663 10.294420 4.453059 6.665010 9.089184 7.278312 5.971115 2.465339 8.842419 4.343711 10.308359 0.000000 10.307888 10.773854 8.707136 9.618620 8.654955 8.314792 9.831140 7.699924 10.561698 7.654647 5.426870 6.244213 6.318638 3.960917 8.720114 10.024031 3.453924 5.896739 4.662697 3.441914 2.170124 2.188432 1.095083 10.345361 11.576952 6.104589 8.508297 10.808647 6.801714 4.798808 4.328770 10.000046 2.508962 11.339386 2.516268 0.000000 0.4894684 0.1742398 0.1382088 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= 248 248 248 248 248 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 13530 NPrTT= 70647 LenC2= 11751 LenP2D= 38031. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 1.28D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 248 248 248 248 248 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1047.43188379157 -1047.51712990939 -0.085246117826 -1045.79871953260 1.718410376793 -1047.64246060075 -1.843741068149 -1047.42984116433 0.212619436421 -1047.81986102554 -0.390019861208 -1047.87787880526 -0.058017779722 -1047.88395147628 -0.006072671023 -1047.88635524595 -0.002403769668 -1047.88651598400 -0.000160738045 -1047.88655762518 -0.000041641185 -1047.88656001091 -0.000002385728 -1047.88685457426 -0.000294563354 -1047.88685204705 0.000002527212 -1047.88685494313 -0.000002896076 -1047.88685443178 0.000000511350 -1047.88685552250 -0.000001090727 -1047.88685566838 -0.000000145873 -1047.88685566951 -0.000000001135 -1047.88685566958 -0.000000000065 -1047.88685566964 -0.000000000060 -1047.88685566960 0.000000000033 -1047.88685567 22 1.044902363168e+03 -6.165462140647e+03 2.213242890415e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=549795326. IVT= 218302 IEndB= 218302 NGot= 939524096 MDV= 398215939 LenX= 398215939 LenY= 398149962 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= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.19571645e+00 -1.77922495e+00 -2.79069120e-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 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 1 1 -0.017534178 0.027611689 -0.016000274 0.005840425 -0.013762353 0.030494878 0.007994617 0.058123934 0.002423835 -0.047674298 0.029760261 -0.002451161 0.008887452 -0.018412057 0.000536231 -0.013046279 0.027336442 0.013804660 -0.015935553 -0.045274433 0.014986425 0.011618812 -0.020228722 -0.002174994 0.009903794 -0.017612782 -0.016452581 -0.008718472 -0.029066050 -0.002379227 -0.009720466 -0.013980627 -0.000860814 -0.007926031 0.016090516 -0.000265508 0.005825477 -0.001253974 -0.001848914 0.005556678 -0.014382914 -0.000838290 0.014638643 0.007358889 0.000743484 -0.021424791 -0.007544427 -0.000599361 0.015008890 -0.004622261 -0.000953068 0.076980958 0.028132782 0.007276754 -0.018657529 0.006468842 -0.000032950 -0.002923836 -0.010512387 -0.000724368 0.018182666 -0.003211804 0.000316428 -0.014434690 -0.018531179 -0.001713167 0.016521702 0.018189361 0.001814553 0.006490472 0.011615493 -0.008185644 -0.005047283 0.005653225 -0.012072546 0.002325801 -0.004397976 -0.000236095 0.004716740 -0.006222723 -0.001074466 -0.005791650 -0.004443046 0.000695992 -0.021790937 -0.002356564 -0.001701509 0.003678072 0.002331801 0.000411972 -0.005649893 -0.003475834 -0.000372992 0.005479299 -0.011815393 -0.010858664 -0.000364446 0.006179131 0.000384847 -0.011341618 0.012277321 0.008093536 0.001655692 -0.005936840 -0.000369017 0.006675758 -0.000085343 0.000182013 0.076980958 0.016071228 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1047.95057774337 -1047.95058892590 -0.000011182529 -1047.95058862967 0.000000296232 -1047.95058894662 -0.000000316957 -1047.95058905118 -0.000000104555 -1047.95058907746 -0.000000026285 -1047.95058907996 -0.000000002499 -1047.95058908002 -0.000000000057 -1047.95058907999 0.000000000025 -1047.95058908 9 1.043024326363e+03 -6.089665041098e+03 2.176284993236e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=549795326. IVT= 218302 IEndB= 218302 NGot= 939524096 MDV= 398215939 LenX= 398215939 LenY= 398149962 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= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 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 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 V V V -18.808960 -18.808200 -18.775720 -18.770774 -14.216168 -9.980868 -9.970881 -9.969821 -9.951771 -9.949793 -9.946711 -9.944966 -9.939115 -9.934620 -9.933577 -9.931323 -9.925322 -9.925110 -9.924562 -9.924214 -9.923460 -9.923227 -9.922574 -1.116338 -0.960307 -0.946538 -0.932645 -0.835173 -0.805273 -0.774586 -0.755337 -0.741932 -0.708480 -0.696603 -0.682119 -0.674114 -0.637824 -0.605411 -0.593301 -0.572020 -0.571334 -0.538581 -0.516637 -0.501834 -0.499521 -0.479956 -0.475517 -0.468929 -0.464066 -0.455328 -0.445459 -0.435512 -0.431289 -0.422852 -0.410690 -0.401582 -0.399537 -0.387326 -0.382479 -0.380097 -0.371641 -0.356877 -0.351748 -0.339829 -0.332287 -0.319637 -0.316736 -0.310532 -0.307984 -0.290574 -0.282208 -0.280905 -0.273436 -0.258485 -0.248225 -0.243157 -0.240143 -0.226156 -0.222634 -0.208881 -0.140058 -0.102564 -0.089130 -0.068308 -0.036650 -0.017968 0.021764 0.037096 0.048956 0.056661 0.066307 0.073163 0.089796 0.099677 0.101018 0.109271 0.111610 0.115578 0.121175 0.125119 0.130219 0.139821 0.147904 0.157380 0.170609 0.175258 0.177527 0.186576 0.189687 0.196572 0.200938 0.209863 0.213078 0.219844 0.224960 0.231586 0.235636 0.243476 0.257275 0.258761 0.267613 0.274169 0.279490 0.283387 0.290251 0.294354 0.297322 0.305027 0.309446 0.317891 0.318883 0.330320 0.336035 0.338529 0.342317 0.349257 0.354287 0.359658 0.362298 0.364958 0.369466 0.373583 0.379827 0.380702 0.381506 0.390850 0.395212 0.405644 0.411274 0.413831 0.419135 0.427728 0.445177 0.459120 0.462322 0.464789 0.472254 0.479318 0.488645 0.500261 0.507742 0.511769 0.530577 0.534871 0.548458 0.557249 0.564513 0.572920 0.585504 0.590169 0.596187 0.609850 0.613971 0.621062 0.628445 0.637115 0.641442 0.655294 0.664364 0.668916 0.685087 0.694121 0.715526 0.738376 0.749729 0.760235 0.787868 0.799732 0.806556 0.822567 0.833009 0.841227 0.844974 0.872117 0.883431 0.892312 0.911946 0.925345 0.938611 0.952956 0.960320 0.971816 0.980178 0.985377 0.991566 0.999029 1.007703 1.026427 1.072925 1.078458 1.115853 1.132194 1.143232 1.151867 1.170411 1.180595 1.184861 1.208589 1.224948 1.230963 1.260842 1.266719 1.306946 1.330952 1.373263 1.386739 1.412282 1.442008 1.493349 1.600564 1.695933 1.707418 1.739725 22.234450 22.431656 22.466087 22.506111 22.554292 22.558851 22.583670 22.600619 22.628743 22.645450 22.670898 22.692041 22.713940 22.749209 22.755589 22.769924 22.777981 22.817132 31.329208 41.458844 41.500777 41.519947 41.529846 29.116480 29.116613 29.118025 29.118348 22.047011 15.952172 15.957603 15.959083 15.953140 15.952147 15.952768 15.952830 15.953151 15.953113 15.952095 15.954036 15.955060 15.953460 15.954139 15.955182 15.955325 15.953485 15.954333 2.497477 2.825245 2.426545 2.587881 1.550802 1.540527 1.617459 1.705107 1.582981 1.659823 1.666190 1.870463 1.676549 1.823340 1.567078 1.553533 1.575799 1.518148 1.742352 1.638257 1.729091 1.492754 1.342592 1.751888 1.534443 1.698701 1.875730 2.071546 1.348550 1.404558 1.462230 1.328792 1.408598 1.428428 1.390260 1.273612 1.191225 1.456416 1.369331 1.279184 1.321891 1.551579 1.503738 1.577422 1.736946 1.493038 1.814501 1.478861 1.228382 2.445388 2.302843 2.228578 2.007821 1.551113 1.865926 1.929580 1.321472 2.641273 1.471776 1.605644 1.439592 1.630560 1.546667 1.638466 1.696596 1.432693 3.210909 1.740912 1.278618 1.220818 1.269880 1.894446 1.297582 1.936488 1.271591 1.295686 1.367982 1.900575 1.700007 1.359020 1.831389 1.872459 1.738633 1.874299 1.708923 1.712405 1.885296 1.793836 1.331647 1.495917 1.789245 1.465516 1.555859 1.954780 1.331411 1.524619 1.455824 1.435002 1.544266 1.349558 1.759574 1.688458 1.830479 1.898969 1.608480 1.479920 1.658060 1.449912 1.815215 1.634872 1.847054 1.844706 1.757113 1.884262 2.106021 1.881605 1.812486 1.958116 1.680647 1.892732 2.281514 1.841436 1.780658 1.756533 1.944042 2.032118 1.986074 1.865147 1.895267 2.288976 2.072657 1.684624 2.005738 1.997024 2.079470 2.065023 2.314554 2.091870 2.044898 2.178304 2.216410 2.125270 2.180447 2.299571 2.190541 2.197364 2.329223 2.504412 2.936793 2.013320 2.224866 2.161382 2.761447 3.278941 2.608492 2.450461 2.433499 2.446975 3.021266 2.285858 2.258434 2.374711 2.227344 2.448801 2.465091 2.448403 2.511574 2.500527 2.416446 2.571564 2.701783 2.723254 2.757898 2.692152 2.792155 2.872834 2.913233 2.868884 2.734860 2.762342 2.843536 2.833320 2.840119 2.959810 2.883042 2.925293 2.793031 2.946523 2.626075 2.772319 2.858506 2.870378 2.924836 2.961186 3.133575 2.825459 2.972070 2.967686 3.024879 2.992506 3.036374 3.813989 2.892257 2.904784 2.927189 2.958387 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0.51558 0.23783 0.48747 0.16637 0.51554 0.25210 0.51541 0.24991 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 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 H H -0.413285 -0.418561 -0.177527 -0.197386 -0.005000 0.206266 -0.351247 0.526082 -0.212088 0.052074 0.315579 0.280546 -0.770661 0.143247 -0.403781 -0.203732 0.426722 -0.409416 -0.498629 -0.332643 -0.432164 -0.257800 -0.246401 0.294529 0.233905 0.234378 0.243031 0.237470 0.269727 0.241751 0.221898 0.343332 0.246584 0.346163 0.232359 0.234679 0.00000 1.21026349e+00 -1.72419295e+00 -1.97184184e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.0762 -4.3825 -0.5012 5.3777 -111.8467 -130.2121 -141.2635 8.6297 1.2838 10.2745 15.9274 -2.4380 -13.4894 8.6297 1.2838 10.2745 64.3102 -62.4838 -7.6279 52.8790 -17.9503 17.5576 -1.4386 3.7956 -4.7023 -19.1855 -6279.4216 -2344.9694 -430.2475 0.7332 -93.7253 103.7126 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0.000006041 0.000003841 0.000000570 0.000003846 0.000000132 0.000003062 0.000006566 -0.000000979 0.000005465 -0.000010051 -0.000002997 0.000001045 0.000004690 -0.000007576 0.000002263 -0.000002078 -0.000001350 0.000003949 -0.000002265 -0.000002359 0.000007036 -0.000006214 -0.000002546 -0.000000334 -0.000006112 -0.000004261 -0.000001914 0.000003534 -0.000002958 0.000000819 0.000000034 0.000000988 -0.000004778 0.000001009 0.000004243 -0.000002642 0.000005551 0.000001165 -0.000021470 -0.000024924 0.000001369 0.000001371 0.000003795 -0.000000869 0.000000635 0.000005529 0.000001217 294.1968999999998 AuxInfo=1/0/N:23,22,21,20,19,15,18,16,13,17,8,14,12,11,9,6,10,7,5,2,1,3,4/E:(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,22.1,23.1/rA:36OOO1O1NC3CC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s3s4;;s1s6;s6;s2s7;s5s6;;s10s11;s8s11;s11;s8;s9s15;s14;s12;s17s18;s14;s17;s20;s21s22;s7;s9;s13;s15;s16;s18;s19;s20;s1;s21;s2;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000163539 EM64L-G09RevD.01 5-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C18H13NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 294.1968999999998 0 1 AuxInfo=1/0/N:23,22,21,20,19,15,18,16,13,17,8,14,12,11,9,6,10,7,5,2,1,3,4/E:(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,22.1,23.1/rA:36OOO1O1NC3CC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s3s4;;s1s6;s6;s2s7;s5s6;;s10s11;s8s11;s11;s8;s9s15;s14;s12;s17s18;s14;s17;s20;s21s22;s7;s9;s13;s15;s16;s18;s19;s20;s1;s21;s2;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2241.inp" -scrdir="/scratch/" chk=000163539-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 000163539 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 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 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 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 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 (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| 0.000073 0.000021 0.016472 0.004181 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.335511e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1822.4051394361 256 604 256 80 80 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 36 36 36 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 0 294.1968999999998 AuxInfo=1/0/N:23,22,21,20,19,15,18,16,13,17,8,14,12,11,9,6,10,7,5,2,1,3,4/E:(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,22.1,23.1/rA:36OOO1O1NC3CC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s3s4;;s1s6;s6;s2s7;s5s6;;s10s11;s8s11;s11;s8;s9s15;s14;s12;s17s18;s14;s17;s20;s21s22;s7;s9;s13;s15;s16;s18;s19;s20;s1;s21;s2;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.776975 0.000000 4.125581 5.913106 0.000000 3.830958 4.164116 2.277432 0.000000 3.549656 4.692303 1.289324 1.293144 0.000000 2.456357 3.195319 3.487147 2.950288 2.479731 0.000000 1.486301 2.512531 3.948510 2.986654 2.969484 1.523397 0.000000 3.253570 3.560210 4.700318 4.322732 3.789081 1.436716 2.532348 0.000000 2.478917 1.480024 5.455554 4.164351 4.381935 2.566972 1.549565 2.924075 0.000000 3.312387 4.259086 2.387477 2.385009 1.488249 1.401246 2.587779 2.428057 3.850506 0.000000 5.009793 5.593830 4.346841 4.738448 3.822285 2.888710 4.405083 2.479324 5.222477 2.466182 0.000000 4.543247 5.376637 2.970793 3.517466 2.508970 2.504998 3.920125 2.868856 5.042614 1.438506 1.445542 0.000000 4.445305 4.790537 5.013883 5.020836 4.277653 2.460860 3.828000 1.404603 4.313826 2.789470 1.422997 2.465043 0.000000 6.419510 6.952391 5.355156 5.979410 5.025438 4.355069 5.871015 3.824079 6.645575 3.813318 1.466420 2.516508 2.526423 0.000000 3.462799 3.251395 5.949577 5.316093 4.990572 2.511008 2.871471 1.472538 2.500416 3.776141 3.822266 4.340901 2.499931 5.024584 0.000000 3.164911 2.389331 6.264724 5.278767 5.233315 2.916324 2.542685 2.485269 1.512723 4.309912 4.954007 5.197402 3.745028 6.252813 1.363423 0.000000 7.232749 7.891587 5.293670 6.197764 5.211119 5.206015 6.702600 4.985064 7.651753 4.317837 2.506148 2.880006 3.822189 1.441386 6.301656 7.454305 0.000000 5.672362 6.575974 2.925303 3.934779 2.926646 3.830668 5.120206 4.313231 6.340691 2.533980 2.496003 1.444859 3.785113 2.879626 5.784801 6.614435 2.468002 0.000000 6.880281 7.691323 4.216837 5.287219 4.308356 4.961363 6.351879 5.148509 7.484327 3.786924 2.861848 2.456845 4.283780 2.490046 6.586618 7.573198 1.442560 1.381724 0.000000 7.256736 7.615322 6.713823 7.242812 6.329982 5.275069 6.745167 4.402371 7.297252 5.010781 2.544868 3.844870 2.997818 1.429199 5.301017 6.626021 2.459821 4.307431 3.780941 0.000000 8.615097 9.225815 6.603293 7.578880 6.603777 6.606474 8.111737 6.273671 9.014094 5.746819 3.817096 4.308880 5.010362 2.485272 7.508705 8.720986 1.428988 3.765911 2.494814 2.824706 0.000000 8.611983 8.969927 7.761603 8.428239 7.491890 6.638648 8.123619 5.803464 8.694209 6.259986 3.824915 4.983030 4.398927 2.467317 6.676095 8.007557 2.833552 5.139461 4.276110 1.401517 2.439705 0.000000 9.226676 9.706903 7.719370 8.581389 7.615800 7.219782 8.736138 6.619685 9.476230 6.576882 4.331788 5.177073 5.247104 2.865875 7.674475 8.967214 2.459203 4.926645 3.777037 2.453111 1.398993 1.424666 0.000000 2.044545 2.681300 3.586841 2.225100 2.594510 2.181891 1.099439 3.438866 2.174516 2.772092 4.970809 4.203758 4.628977 6.418950 3.902074 3.472190 7.072360 5.192242 6.514369 7.429621 8.499612 8.773990 9.256000 0.000000 2.528658 2.137621 5.976327 4.710587 5.011692 3.466043 2.140960 3.900478 1.110796 4.691087 6.212419 5.962984 5.304241 7.647898 3.344249 2.165050 8.637142 7.221183 8.414326 8.300555 10.012090 9.701640 10.489212 2.531729 0.000000 5.224396 5.364549 6.089223 6.086098 5.371447 3.438490 4.674110 2.144456 4.906052 3.883272 2.183739 3.461609 1.094239 2.757816 2.680308 4.028413 4.187238 4.674186 4.942217 2.663337 5.156433 4.010564 5.095282 5.557251 5.870336 0.000000 4.402917 4.165638 6.842965 6.345798 5.941237 3.481228 3.954664 2.202829 3.504219 4.627431 4.127725 4.941759 2.706455 5.096412 1.096995 2.137926 6.477398 6.361686 6.984220 5.070265 7.550563 6.374130 7.514876 4.996530 4.254552 2.425252 0.000000 3.977335 2.901067 7.331638 6.278444 6.302546 4.010645 3.517230 3.483897 2.244693 5.404041 5.922555 6.262808 4.633133 7.151415 2.145770 1.094421 8.410942 7.687404 8.608468 7.379522 9.630533 8.729096 9.776645 4.374105 2.503918 4.727866 2.484249 0.000000 5.757933 6.771673 2.296655 3.497767 2.574670 4.179233 5.247140 4.952995 6.572483 2.781000 3.484187 2.200225 4.661545 3.971218 6.405381 7.071050 3.452606 1.091727 2.142866 5.398693 4.636519 6.198785 5.885444 5.100540 7.364866 5.624920 7.100131 8.162155 0.000000 7.764955 8.615468 4.667418 5.872637 4.948957 5.936040 7.265319 6.218400 8.451740 4.679017 3.957873 3.451313 5.379778 3.473138 7.665932 8.619949 2.187278 2.148879 1.096070 4.644877 2.704373 4.893339 4.099207 7.325273 9.357701 6.022690 8.079588 9.666198 2.466649 0.000000 7.005399 7.228924 7.098650 7.438884 6.590648 5.133819 6.510317 4.026392 6.867063 5.166253 2.795074 4.228021 2.687703 2.195091 4.660635 6.009186 3.460842 4.979898 4.678152 1.093962 3.918237 2.149046 3.433208 7.308338 7.846846 1.989066 4.253096 6.654900 6.060224 5.617675 0.000000 0.993678 4.114913 4.704576 4.610874 4.165416 2.622934 2.033051 2.973813 2.695082 3.612253 4.835403 4.640793 4.098517 6.181899 2.987988 2.871561 7.121815 5.865509 6.954568 6.861176 8.451104 8.211553 8.932725 2.877458 2.809330 4.729132 3.775665 3.615822 6.111360 7.896919 6.508152 0.000000 9.311574 9.988404 6.867230 7.967499 7.008239 7.344858 8.820841 7.162880 9.810747 6.345350 4.684151 4.922640 5.965380 3.470610 8.458664 9.627884 2.179736 4.084740 2.706247 3.920812 1.096164 3.439380 2.170572 9.108413 10.794051 6.197268 8.566076 10.572127 4.764909 2.451985 5.014397 9.219948 0.000000 3.944472 0.993010 5.768639 3.810654 4.575583 3.595162 2.719192 4.261109 2.028628 4.462802 6.123160 5.685920 5.486152 7.502722 4.135075 3.258740 8.314400 6.756146 7.950709 8.289954 9.676775 9.633241 10.269320 2.477052 2.366948 6.165946 5.102720 3.759535 6.794286 8.802218 7.994165 4.486433 10.364030 0.000000 9.322809 9.581266 8.774871 9.378339 8.463590 7.411904 8.856778 6.434172 9.299687 7.171700 4.707613 5.960437 5.048585 3.455651 7.124240 8.469656 3.928858 6.210767 5.371417 2.165272 3.430228 1.095307 2.186173 9.576664 10.294420 4.453059 6.665010 9.089184 7.278313 5.971115 2.465339 8.842419 4.343712 10.308359 0.000000 10.307888 10.773854 8.707136 9.618620 8.654955 8.314792 9.831140 7.699924 10.561698 7.654647 5.426870 6.244213 6.318638 3.960917 8.720113 10.024031 3.453924 5.896740 4.662697 3.441914 2.170124 2.188432 1.095082 10.345361 11.576951 6.104588 8.508297 10.808647 6.801715 4.798808 4.328770 10.000046 2.508962 11.339387 2.516268 0.000000 C18H13NO4 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 0 294.1968999999998 AuxInfo=1/0/N:23,22,21,20,19,15,18,16,13,17,8,14,12,11,9,6,10,7,5,2,1,3,4/E:(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,22.1,23.1/rA:36OOO1O1NC3CC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s3s4;;s1s6;s6;s2s7;s5s6;;s10s11;s8s11;s11;s8;s9s15;s14;s12;s17s18;s14;s17;s20;s21s22;s7;s9;s13;s15;s16;s18;s19;s20;s1;s21;s2;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4894685 0.1742398 0.1382088 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= 13530 NPrTT= 70647 LenC2= 11751 LenP2D= 38031. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 1.28D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 248 248 248 248 248 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1047.50023460061 -1046.98421589808 0.516018702533 -1046.01103072700 0.973185171082 -1047.63251443801 -1.621483711011 -1047.69473182979 -0.062217391785 -1047.86046472579 -0.165732895994 -1047.93424175857 -0.073777032782 -1047.94815531484 -0.013913556271 -1047.94993433345 -0.001779018608 -1047.95023530376 -0.000300970309 -1047.95027999339 -0.000044689631 -1047.95029033278 -0.000010339390 -1047.95029658898 -0.000006256206 -1047.95059080814 -0.000294219154 -1047.95059066616 0.000000141983 -1047.95059141932 -0.000000753161 -1047.95059134324 0.000000076073 -1047.95059162396 -0.000000280717 -1047.95059165061 -0.000000026654 -1047.95059165134 -0.000000000729 -1047.95059165151 -0.000000000167 -1047.95059165158 -0.000000000069 -1047.95059165 22 1.043024326681e+03 -6.089665130039e+03 2.176285072271e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=549795746. IVT= 218722 IEndB= 218722 NGot= 939524096 MDV= 398215519 LenX= 398215519 LenY= 398149542 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= 32896 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 939523476 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=549587839. 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= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.41D-14 1.00D-09 XBig12= 1.40D+03 2.42D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.41D-14 1.00D-09 XBig12= 4.71D+02 6.70D+00. 108 vectors produced by pass 2 Test12= 1.41D-14 1.00D-09 XBig12= 2.00D+00 1.19D-01. 108 vectors produced by pass 3 Test12= 1.41D-14 1.00D-09 XBig12= 1.36D-03 2.76D-03. 94 vectors produced by pass 4 Test12= 1.41D-14 1.00D-09 XBig12= 3.81D-07 3.33D-05. 23 vectors produced by pass 5 Test12= 1.41D-14 1.00D-09 XBig12= 5.19D-11 4.92D-07. 3 vectors produced by pass 6 Test12= 1.41D-14 1.00D-09 XBig12= 9.93D-15 7.13D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 552 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 245.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 388.583 -4.562 237.230 -1.422 -7.287 109.831 812.130 -23.306 536.688 -30.165 -6.697 223.662 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3738.800S Tue Sep 5 01:09:50 2017 -18.80896 -18.80820 -18.77572 -18.77077 -14.21617 -9.98087 -9.97088 -9.96982 -9.95177 -9.94979 -9.94671 -9.94497 -9.93911 -9.93462 -9.93358 -9.93132 -9.92532 -9.92511 -9.92456 -9.92421 -9.92346 -9.92323 -9.92257 -1.11634 -0.96031 -0.94654 -0.93264 -0.83517 -0.80527 -0.77459 -0.75534 -0.74193 -0.70848 -0.69660 -0.68212 -0.67411 -0.63782 -0.60541 -0.59330 -0.57202 -0.57133 -0.53858 -0.51664 -0.50183 -0.49952 -0.47996 -0.47552 -0.46893 -0.46407 -0.45533 -0.44546 -0.43551 -0.43129 -0.42285 -0.41069 -0.40158 -0.39954 -0.38733 -0.38248 -0.38010 -0.37164 -0.35688 -0.35175 -0.33983 -0.33229 -0.31964 -0.31674 -0.31053 -0.30798 -0.29057 -0.28221 -0.28090 -0.27343 -0.25848 -0.24822 -0.24316 -0.24014 -0.22616 -0.22263 -0.20888 -0.14006 -0.10256 -0.08913 -0.06831 -0.03665 -0.01797 0.02176 0.03710 0.04896 0.05666 0.06631 0.07316 0.08980 0.09968 0.10102 0.10927 0.11161 0.11558 0.12118 0.12512 0.13022 0.13982 0.14790 0.15738 0.17061 0.17526 0.17753 0.18658 0.18969 0.19657 0.20094 0.20987 0.21308 0.21985 0.22496 0.23159 0.23564 0.24348 0.25728 0.25876 0.26761 0.27417 0.27950 0.28339 0.29025 0.29436 0.29733 0.30503 0.30945 0.31789 0.31888 0.33032 0.33603 0.33853 0.34232 0.34926 0.35429 0.35966 0.36230 0.36496 0.36947 0.37358 0.37983 0.38070 0.38151 0.39085 0.39522 0.40564 0.41128 0.41383 0.41914 0.42773 0.44518 0.45912 0.46232 0.46479 0.47225 0.47931 0.48864 0.50026 0.50774 0.51177 0.53058 0.53487 0.54846 0.55725 0.56451 0.57292 0.58550 0.59017 0.59618 0.60985 0.61397 0.62106 0.62844 0.63711 0.64144 0.65530 0.66436 0.66892 0.68509 0.69412 0.71553 0.73838 0.74973 0.76024 0.78786 0.79973 0.80655 0.82256 0.83301 0.84123 0.84497 0.87212 0.88343 0.89231 0.91195 0.92534 0.93862 0.95296 0.96032 0.97181 0.98017 0.98538 0.99156 0.99903 1.00770 1.02642 1.07293 1.07847 1.11585 1.13220 1.14324 1.15188 1.17042 1.18060 1.18486 1.20860 1.22495 1.23097 1.26084 1.26672 1.30694 1.33094 1.37327 1.38674 1.41228 1.44201 1.49335 1.60056 1.69593 1.70742 1.73973 22.23445 22.43166 22.46609 22.50611 22.55429 22.55885 22.58367 22.60062 22.62874 22.64545 22.67090 22.69204 22.71394 22.74921 22.75559 22.76992 22.77798 22.81713 31.32921 41.45885 41.50078 41.51995 41.52985 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 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 H H -0.413285 -0.418565 -0.177527 -0.197392 -0.005006 0.206225 -0.351297 0.526105 -0.212040 0.052081 0.315618 0.280571 -0.770680 0.143262 -0.403792 -0.203725 0.426710 -0.409429 -0.498615 -0.332670 -0.432158 -0.257799 -0.246406 0.294527 0.233899 0.234377 0.243040 0.237465 0.269736 0.241751 0.221900 0.343333 0.246582 0.346161 0.232358 0.234682 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 -0.069952 -0.072404 -0.177527 -0.197392 -0.005006 0.206225 -0.056770 0.526105 0.021859 0.052081 0.315618 0.280571 -0.536303 0.143262 -0.160751 0.033740 0.426710 -0.139693 -0.256864 -0.110770 -0.185576 -0.025441 -0.011724 0.00000 -1.21892425e+00 -1.72208363e+00 1.58619672e-01 3.88583320e+02 -4.56155719e+00 2.37229983e+02 -1.42196405e+00 -7.28735530e+00 1.09831443e+02 -4.8553 -0.0001 0.0004 0.0005 4.3864 8.6494 41.1588 44.4168 52.2634 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 41.0451 44.3912 52.2578 80.1856 88.3047 136.4368 146.2656 162.1950 167.9871 195.8928 232.5677 239.5101 277.4955 290.9910 311.8629 337.0837 337.8989 372.0281 375.0423 384.4990 425.8600 448.2228 466.2843 493.3840 520.0446 532.7712 541.7491 560.7760 586.2064 604.8698 621.5015 640.8857 685.7831 696.4541 719.1911 752.7449 754.0701 766.0275 787.0892 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