Gaussian 09 GINC-KIMIK2028 CBGUSER 000216555 EM64L-G09RevD.01 22-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 243.62689999999986 0 1 AuxInfo=1/0/N:11,12,18,4,6,17,14,5,16,8,9,15,13,10,7,1,3,2/E:(1,2)/CRV:6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2/rA:37ClNN2CCCC3C3C3C3CCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;s2s4;s4;s2s3s6;s2;s8;s3;s9;s9;s1s10;s10;;s13s15;s14s15;s15;s4;s4;s5;s5;s6;s6;s8;s11;s11;s11;s12;s12;s12;s14;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29686.inp" -scrdir="/scratch/" chk=000216555.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000216555 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 35 14 14 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 1 1 34.9688527 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 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 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 (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 1 2 2 2 3 3 4 4 4 4 5 5 6 6 6 8 8 9 9 10 10 11 11 11 12 12 12 13 14 14 15 15 15 16 17 18 18 18 13 5 7 8 7 10 5 6 19 20 21 22 7 23 24 9 25 11 12 13 14 26 27 28 29 30 31 16 17 32 16 17 18 33 34 35 36 37 1.7259 1.495 1.4172 1.4276 1.3052 1.4161 1.5431 1.5362 1.104 1.1036 1.1092 1.1118 1.5196 1.1076 1.1063 1.3486 1.1043 1.5004 1.4945 1.4092 1.4114 1.0979 1.0992 1.098 1.0988 1.0992 1.0978 1.3941 1.3921 1.0903 1.4021 1.4066 1.4937 1.0895 1.0892 1.0982 1.1007 1.098 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 7 7 5 5 5 6 6 19 2 2 2 4 4 21 4 4 4 7 7 23 2 2 3 2 2 9 8 8 11 3 3 13 9 9 9 26 26 27 9 9 9 29 29 30 1 1 10 10 10 17 16 16 17 13 13 15 14 14 15 15 15 15 35 35 36 2 2 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 7 8 8 10 6 19 20 19 20 20 4 21 22 21 22 22 7 23 24 23 24 24 3 6 6 9 25 25 11 12 12 13 14 14 26 27 28 27 28 28 29 30 31 30 31 31 10 16 16 17 32 32 17 18 18 15 33 33 15 34 34 35 36 37 36 37 37 110.923 121.6885 121.1849 123.7535 106.3449 110.949 111.0219 111.0459 111.123 106.429 106.2774 111.1057 108.3733 111.7546 111.4849 107.8243 106.3247 111.6748 111.9024 110.4836 110.3238 106.1941 120.9398 109.2506 129.6825 126.6325 113.0119 120.2186 118.9239 126.1428 114.9332 122.6367 118.9933 118.0034 113.0706 110.755 111.1618 106.9057 107.1079 107.5663 111.6654 111.9912 111.244 106.4195 106.927 108.3236 119.5056 118.6187 121.8742 120.4065 119.028 120.5593 119.3758 120.2131 120.4048 119.4705 119.9977 120.5314 120.8681 119.4421 119.689 112.3478 110.5944 112.3406 107.1321 106.9562 107.1699 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 8 8 8 5 5 8 8 5 5 7 7 10 10 7 7 6 6 6 19 19 19 20 20 20 5 5 5 19 19 19 20 20 20 4 4 23 23 24 24 2 2 25 25 8 8 8 12 12 12 8 8 8 11 11 11 3 3 14 14 3 3 13 13 1 1 10 10 10 10 32 32 17 17 18 18 16 16 18 18 16 16 16 17 17 17 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 5 5 5 5 5 5 7 7 7 7 8 8 8 8 7 7 10 10 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 17 18 18 18 18 18 18 4 21 22 4 21 22 3 6 3 6 9 25 9 25 2 6 13 14 2 21 22 2 21 22 2 21 22 7 23 24 7 23 24 7 23 24 2 3 2 3 2 3 11 12 11 12 26 27 28 26 27 28 29 30 31 29 30 31 1 16 1 16 17 32 17 32 15 33 15 33 15 34 15 34 13 33 13 33 14 34 14 34 35 36 37 35 36 37 7.5859 -114.1885 127.5216 160.1468 38.3724 -79.9175 173.718 -10.0016 20.9978 -162.7218 35.1784 -149.108 -175.0283 0.6853 176.5894 1.154 75.2293 -111.8646 -2.1831 119.1768 -120.076 -123.0474 -1.6876 119.0597 118.8165 -119.8236 0.9237 -3.4374 -124.0206 117.0817 117.3646 -3.2186 -122.1163 -124.3722 115.0447 -3.853 8.2357 -175.9105 129.584 -54.5622 -113.2969 62.5569 178.5472 -1.3757 3.1135 -176.8094 6.7456 -113.2163 127.2594 -173.323 66.7151 -52.8092 154.5965 35.3578 -86.0262 -25.3291 -144.5678 94.0482 -6.8436 172.7064 -179.8162 -0.2662 -173.239 5.8583 -0.0035 179.0939 -179.9801 0.265 0.4661 -179.2889 0.0681 179.7533 -179.0153 0.6699 -0.3902 179.3634 -179.4841 0.2695 0.1297 -179.5547 179.2218 -0.4626 -30.6185 89.0327 -151.273 150.297 -90.0518 29.6426 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 203 222 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 37 37 37 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= 11325 NPrTT= 56379 LenC2= 9868 LenP2D= 31191. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 5.60D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 203 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00189 0.00226 0.00308 0.00533 0.00848 0.00978 0.01243 0.01361 0.01541 0.01598 0.01691 0.01933 0.01998 0.02055 0.02079 0.02093 0.02118 0.02124 0.02141 0.02459 0.03042 0.03171 0.03559 0.04978 0.05054 0.05280 0.05754 0.06011 0.06822 0.06883 0.07065 0.07168 0.07239 0.07242 0.07292 0.07435 0.08204 0.08318 0.09279 0.10959 0.15379 0.15855 0.15952 0.15989 0.15997 0.16000 0.16000 0.16004 0.16011 0.16025 0.16065 0.16101 0.16159 0.20603 0.21664 0.22370 0.23437 0.23795 0.23994 0.24582 0.24840 0.24935 0.24991 0.25137 0.25224 0.27399 0.27775 0.28277 0.29370 0.31550 0.31982 0.32401 0.32491 0.32809 0.32932 0.32977 0.33091 0.33199 0.33280 0.33334 0.33447 0.33610 0.33716 0.33794 0.33827 0.33887 0.33904 0.33912 0.33941 0.34649 0.34797 0.34918 0.35276 0.38873 0.41073 0.41507 0.41956 0.43200 0.43404 0.45042 0.45216 0.46051 0.49843 0.58691 0.67241 RFO step: Lambda=-1.65370978D-07. 1 2 3 0.00136523 0.00000148 0.00000000 0.00000106 0.00000022 0.00000022 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 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 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 3.47232 2.80402 2.65093 2.67173 2.47476 2.65903 2.92976 2.92542 2.08643 2.08318 2.08461 2.09533 2.89013 2.07956 2.09321 2.58523 2.07089 2.87578 2.87215 2.69195 2.69613 2.08528 2.09551 2.09616 2.09478 2.07736 2.09641 2.65827 2.65989 2.06906 2.67805 2.68296 2.87054 2.06967 2.07247 2.08686 2.09338 2.08750 1.95246 2.21476 2.11433 2.16488 1.81261 1.91657 1.95447 1.91456 1.97436 1.89027 1.80888 1.92229 1.93394 1.96515 1.94123 1.89201 1.80862 1.97742 1.95013 1.94474 1.90162 1.88059 2.12307 1.89179 2.26732 2.27942 1.92366 2.08009 2.06118 2.23452 1.98741 2.17558 2.08473 2.01853 1.95508 1.93799 1.93873 1.88633 1.88168 1.86023 1.91188 1.99410 1.93855 1.87294 1.85325 1.88678 2.08492 2.05131 2.14680 2.12785 2.04559 2.10973 2.05387 2.10892 2.11997 2.10159 2.08324 2.09835 2.11759 2.08122 2.08435 1.94807 1.94183 1.94358 1.87240 1.88342 1.87090 -0.30664 -2.41274 1.77710 2.77340 0.66730 -1.42605 -3.10479 -0.00664 0.09430 -3.09073 0.26660 -2.88071 -2.94174 0.19413 -3.05027 0.14506 1.21409 -2.03211 0.48484 2.56171 -1.59389 -1.56150 0.51537 2.64296 2.62102 -1.58530 0.54229 -0.48841 -2.59861 1.55637 1.55932 -0.55087 -2.67908 -2.61138 1.56161 -0.56660 0.31752 -2.87228 2.44963 -0.74018 -1.76092 1.33246 -3.08312 0.07243 0.06463 -3.06301 0.00628 -2.10458 2.11171 3.13585 1.02499 -1.04191 2.24295 0.14132 -1.99853 -0.88518 -2.98681 1.15652 -0.07436 3.04795 -3.11492 0.00739 -3.06386 0.07200 -0.01769 3.11816 3.12651 -0.01240 0.00385 -3.13506 0.01713 -3.13197 -3.11851 0.01557 -0.00517 3.13371 -3.11585 0.02303 -0.00504 -3.13911 3.10543 -0.02864 -0.49316 1.59780 -2.59935 2.68053 -1.51169 0.57434 0.00007 -0.00005 -0.00007 0.00004 0.00000 -0.00006 0.00003 -0.00004 -0.00002 0.00001 0.00003 -0.00001 0.00003 -0.00001 0.00001 -0.00005 0.00002 -0.00002 -0.00002 -0.00004 0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00003 -0.00002 -0.00006 -0.00006 0.00000 -0.00002 -0.00002 -0.00002 -0.00002 -0.00001 -0.00002 -0.00002 -0.00001 0.00004 -0.00002 -0.00001 0.00006 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00004 -0.00004 0.00004 0.00001 -0.00005 0.00000 0.00001 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00005 0.00007 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00004 0.00002 0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00002 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00002 -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 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00002 0.00000 0.00002 0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00005 -0.00001 -0.00004 -0.00013 -0.00018 -0.00008 -0.00013 0.00009 0.00012 0.00005 0.00008 0.00245 0.00249 0.00246 0.00250 0.00254 0.00251 3.47271 2.80376 2.65077 2.67181 2.47470 2.65875 2.92992 2.92527 2.08637 2.08319 2.08464 2.09533 2.89033 2.07950 2.09328 2.58516 2.07095 2.87575 2.87212 2.69186 2.69625 2.08521 2.09545 2.09613 2.09473 2.07725 2.09637 2.65817 2.65972 2.06907 2.67799 2.68296 2.87053 2.06961 2.07244 2.08679 2.09332 2.08746 1.95260 2.21469 2.11435 2.16521 1.81251 1.91661 1.95433 1.91461 1.97436 1.89040 1.80877 1.92234 1.93406 1.96508 1.94111 1.89213 1.80862 1.97758 1.94987 1.94500 1.90121 1.88079 2.12306 1.89166 2.26742 2.27956 1.92354 2.08007 2.06111 2.23477 1.98722 2.17588 2.08469 2.01825 1.95508 1.93808 1.93855 1.88645 1.88169 1.86019 1.91170 1.99421 1.93855 1.87298 1.85324 1.88682 2.08490 2.05102 2.14710 2.12793 2.04543 2.10981 2.05388 2.10898 2.11990 2.10144 2.08328 2.09846 2.11762 2.08119 2.08435 1.94802 1.94174 1.94357 1.87250 1.88345 1.87093 -0.30717 -2.41316 1.77641 2.77480 0.66881 -1.42480 -3.10326 -0.00620 0.09404 -3.09208 0.26449 -2.88210 -2.94175 0.19484 -3.05050 0.14619 1.21247 -2.03388 0.48525 2.56207 -1.59350 -1.56112 0.51570 2.64332 2.62129 -1.58507 0.54254 -0.48859 -2.59920 1.55559 1.55917 -0.55144 -2.67984 -2.61133 1.56124 -0.56715 0.31740 -2.87361 2.44986 -0.74116 -1.76055 1.33162 -3.08227 0.07339 0.06470 -3.06283 0.00370 -2.10737 2.10902 3.13318 1.02211 -1.04468 2.24104 0.13942 -2.00057 -0.88699 -2.98861 1.15459 -0.07389 3.04798 -3.11430 0.00757 -3.06396 0.07198 -0.01791 3.11803 3.12607 -0.01278 0.00384 -3.13502 0.01721 -3.13192 -3.11852 0.01553 -0.00530 3.13353 -3.11593 0.02290 -0.00495 -3.13899 3.10548 -0.02856 -0.49070 1.60029 -2.59689 2.68303 -1.50916 0.57685 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000075 0.000020 0.006250 0.001366 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.935991e-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 1 2 2 2 3 3 4 4 4 4 5 5 6 6 6 8 8 9 9 10 10 11 11 11 12 12 12 13 14 14 15 15 15 16 17 18 18 18 13 5 7 8 7 10 5 6 19 20 21 22 7 23 24 9 25 11 12 13 14 26 27 28 29 30 31 16 17 32 16 17 18 33 34 35 36 37 1.8375 1.4838 1.4028 1.4138 1.3096 1.4071 1.5504 1.5481 1.1041 1.1024 1.1031 1.1088 1.5294 1.1005 1.1077 1.368 1.0959 1.5218 1.5199 1.4245 1.4267 1.1035 1.1089 1.1092 1.1085 1.0993 1.1094 1.4067 1.4076 1.0949 1.4172 1.4198 1.519 1.0952 1.0967 1.1043 1.1078 1.1047 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 5 5 7 7 5 5 5 6 6 19 2 2 2 4 4 21 4 4 4 7 7 23 2 2 3 2 2 9 8 8 11 3 3 13 9 9 9 26 26 27 9 9 9 29 29 30 1 1 10 10 10 17 16 16 17 13 13 15 14 14 15 15 15 15 35 35 36 2 2 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 7 8 8 10 6 19 20 19 20 20 4 21 22 21 22 22 7 23 24 23 24 24 3 6 6 9 25 25 11 12 12 13 14 14 26 27 28 27 28 28 29 30 31 30 31 31 10 16 16 17 32 32 17 18 18 15 33 33 15 34 34 35 36 37 36 37 37 111.8676 126.8962 121.1421 124.0386 103.8546 109.8112 111.983 109.6963 113.1224 108.3047 103.6412 110.1391 110.8063 112.5946 111.2245 108.4042 103.6261 113.2976 111.734 111.4252 108.9548 107.7501 121.6432 108.3918 129.908 130.6013 110.2179 119.1801 118.0972 128.0284 113.8702 124.6517 119.4462 115.653 112.018 111.0387 111.0813 108.0787 107.8124 106.5831 109.5424 114.2533 111.0705 107.3117 106.1834 108.1047 119.4573 117.5314 123.0026 121.9167 117.2039 120.8786 117.6782 120.832 121.4653 120.4125 119.361 120.2263 121.3291 119.2449 119.4247 111.6164 111.2589 111.3587 107.2807 107.9119 107.1946 -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 = -0.0001|-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 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 7 7 7 8 8 8 5 5 8 8 5 5 7 7 10 10 7 7 6 6 6 19 19 19 20 20 20 5 5 5 19 19 19 20 20 20 4 4 23 23 24 24 2 2 25 25 8 8 8 12 12 12 8 8 8 11 11 11 3 3 14 14 3 3 13 13 1 1 10 10 10 10 32 32 17 17 18 18 16 16 18 18 16 16 16 17 17 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 5 5 5 5 5 5 7 7 7 7 8 8 8 8 7 7 10 10 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 17 18 18 18 18 18 4 21 22 4 21 22 3 6 3 6 9 25 9 25 2 6 13 14 2 21 22 2 21 22 2 21 22 7 23 24 7 23 24 7 23 24 2 3 2 3 2 3 11 12 11 12 26 27 28 26 27 28 29 30 31 29 30 31 1 16 1 16 17 32 17 32 15 33 15 33 15 34 15 34 13 33 13 33 14 34 14 34 35 36 37 35 36 -17.5691 -138.2401 101.8201 158.9044 38.2334 -81.7065 -177.8916 -0.3805 5.4032 -177.0856 15.2751 -165.0527 -168.5492 11.123 -174.7678 8.3116 69.562 -116.4314 27.7792 146.7749 -91.3231 -89.4673 29.5284 151.4304 150.1731 -90.8312 31.0708 -27.9841 -148.8892 89.1734 89.3424 -31.5627 -153.5 -149.6212 89.4736 -32.4637 18.1928 -164.5696 140.3533 -42.4091 -100.8932 76.3444 -176.6495 4.1501 3.7028 -175.4976 0.3597 -120.5836 120.9919 179.6709 58.7276 -59.6968 128.5113 8.0972 -114.5076 -50.7173 -171.1314 66.2638 -4.2607 174.6344 -178.4715 0.4236 -175.546 4.1251 -1.0137 178.6574 179.1357 -0.7103 0.2206 -179.6254 0.9815 -179.4488 -178.6777 0.892 -0.2961 179.5485 -178.5249 1.3197 -0.2889 -179.8579 177.928 -1.641 -28.2558 91.5474 -148.9317 153.5831 -86.6137 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 243.62689999999986 AuxInfo=1/0/N:11,12,18,4,6,17,14,5,16,8,9,15,13,10,7,1,3,2/E:(1,2)/CRV:6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2/rA:37ClNN2CCCC3C3C3C3CCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;s2s4;s4;s2s3s6;s2;s8;s3;s9;s9;s1s10;s10;;s13s15;s14s15;s15;s4;s4;s5;s5;s6;s6;s8;s11;s11;s11;s12;s12;s12;s14;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.403147 0.000000 3.042981 2.369403 0.000000 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4.194245 3.875853 3.261659 2.707451 1.773410 1.788041 0.000000 4.982060 4.608871 2.632238 5.704251 5.727745 4.292374 3.578022 4.931503 6.073885 2.159316 6.676333 7.138248 3.401354 1.094898 3.458905 3.905131 2.182174 4.744367 6.305906 6.358027 6.668340 5.905914 4.461481 4.045785 4.406624 6.182872 6.969923 7.676478 7.497994 6.993497 8.068807 0.000000 2.873452 6.597828 4.669787 6.565412 7.407271 5.349656 5.320435 7.218096 8.559718 3.466300 9.191402 9.706177 2.165431 3.905332 2.184166 1.095223 3.429615 2.770402 6.386070 7.259082 8.042594 8.161949 4.475728 5.769410 6.605319 8.545650 9.970544 9.799279 10.505335 9.534007 10.236479 4.999917 0.000000 5.722475 6.828679 4.612159 7.481744 7.859593 5.943448 5.587633 7.252297 8.466529 3.460803 8.998118 9.581430 3.885727 2.166165 2.179079 3.425333 1.096706 2.772617 7.935528 8.049966 8.807436 8.122253 5.690460 5.673049 6.619251 8.373463 9.340114 9.950654 9.989666 9.409597 10.467078 2.505369 4.344411 0.000000 5.310189 8.468344 6.334463 8.410873 9.284602 7.019072 7.094348 9.111580 10.461466 4.939167 11.075378 11.601232 4.102480 4.623039 2.182407 2.714395 3.443832 1.104321 8.431991 8.946539 10.073815 9.857678 6.203244 7.090586 8.471795 10.394447 11.712509 11.812058 12.284239 11.374588 12.266215 5.583657 2.516977 3.778301 0.000000 5.768297 8.590333 6.273439 9.012585 9.629440 7.562513 7.285367 8.982798 10.269572 4.915447 10.667875 11.534344 4.353776 4.340977 2.180559 3.101793 3.077281 1.107768 9.102984 9.674156 10.413222 10.178560 6.918957 7.638753 8.193472 9.874779 11.219743 11.441555 12.119046 11.449688 12.240027 5.170990 3.232133 3.177052 1.781421 0.000000 6.186218 8.539107 6.319247 8.698538 9.423387 7.191180 7.171037 9.128866 10.438340 4.938283 11.027206 11.560499 4.594620 4.128047 2.179443 3.419653 2.742547 1.104656 8.937821 9.192137 10.323635 9.828212 6.575213 7.030370 8.489109 10.359185 11.514635 11.882278 12.109443 11.327142 12.349012 4.847444 3.753169 2.553407 1.786101 1.780705 0.000000 0.7124189 0.1790922 0.1676402 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= 218 218 218 218 218 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 11325 NPrTT= 56379 LenC2= 9839 LenP2D= 31034. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 6.08D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 218 218 218 218 218 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1151.10886478587 -1151.18014402347 -0.071279237600 -1151.41775758304 -0.237613559570 -1151.39874736458 0.019010218468 -1151.49123210255 -0.092484737977 -1151.50016334422 -0.008931241669 -1151.50101561101 -0.000852266788 -1151.50113749212 -0.000121881106 -1151.50114581120 -0.000008319082 -1151.50118497617 -0.000039164970 -1151.50118522000 -0.000000243834 -1151.50118526052 -0.000000040522 -1151.50118560983 -0.000000349311 -1151.50118562615 -0.000000016316 -1151.50118562872 -0.000000002573 -1151.50118562884 -0.000000000118 -1151.50118562888 -0.000000000041 -1151.50118562888 0.000000000003 -1151.50118563 18 1.147261731124e+03 -5.474873251654e+03 1.788641555332e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022718. IVT= 174564 IEndB= 174564 NGot= 939524096 MDV= 610349807 LenX= 610349807 LenY= 610298290 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.61363269e-01 1.04062299e+00 1.26118637e-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 17 7 7 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 1 1 0.020864880 0.003373377 -0.043525133 -0.007535895 0.001703378 -0.021220051 -0.001638474 -0.000872486 0.003344610 0.001968079 0.009339815 -0.001996759 0.009205626 0.000094835 0.009662331 -0.010806042 0.002656232 -0.000843589 0.010216065 -0.002609697 0.007763237 -0.022224221 0.002632984 0.007183255 0.004264709 -0.009018302 -0.001599643 0.018579884 -0.001308308 0.001360419 -0.001268086 -0.007641737 -0.002767916 0.005965320 0.009459957 0.008247543 -0.014109766 -0.002601685 0.025604158 0.004077819 -0.000845272 0.004096812 -0.005740031 0.001811776 0.001463143 -0.002620893 -0.000092224 0.000358862 -0.003577175 0.000558520 0.004252249 -0.011857530 -0.002109262 -0.000324139 0.000504750 -0.001249473 0.000326403 0.000514023 -0.000647801 0.000108409 -0.001263846 -0.002475221 0.002090951 -0.003908709 0.001666182 -0.006901889 0.001392579 -0.002382088 0.002449867 -0.000141501 -0.001933122 0.000532548 0.001723662 0.006349048 0.000604835 -0.004090361 -0.001479724 -0.001255993 0.004226008 -0.001286833 0.004891989 0.006131162 -0.001073287 -0.003311861 0.002748955 -0.003613574 0.001098613 0.001497486 0.001515802 0.000801560 0.003695643 0.003683869 -0.004407638 0.003282988 -0.000402161 0.000984345 -0.002044169 0.000601552 -0.003144929 -0.002953807 -0.000032247 0.003881372 -0.001318368 0.001589765 -0.003887085 -0.003060540 -0.004325289 -0.000163069 -0.000700224 0.000962701 0.004242186 0.043525133 0.007511161 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1151.51666167613 -1151.51672079318 -0.000059117050 -1151.51671854147 0.000002251714 -1151.51686008570 -0.000141544233 -1151.51686042828 -0.000000342586 -1151.51686030645 0.000000121833 -1151.51686063806 -0.000000331605 -1151.51686065496 -0.000000016907 -1151.51686065612 -0.000000001156 -1151.51686065641 -0.000000000287 -1151.51686065646 -0.000000000051 -1151.51686065644 0.000000000015 -1151.51686066 12 1.146607658839e+03 -5.449183792582e+03 1.776138710982e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022718. IVT= 174564 IEndB= 174564 NGot= 939524096 MDV= 610349807 LenX= 610349807 LenY= 610298290 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 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 -100.691686 -14.035859 -13.977768 -9.976168 -9.951247 -9.943145 -9.941606 -9.917248 -9.912189 -9.910278 -9.910206 -9.904284 -9.904099 -9.898378 -9.897992 -9.890685 -9.889364 -9.883599 -9.170637 -6.996163 -6.982891 -6.982416 -0.901248 -0.834575 -0.783194 -0.749403 -0.742195 -0.710464 -0.694125 -0.657261 -0.653102 -0.626028 -0.615929 -0.606848 -0.557468 -0.541974 -0.532675 -0.513910 -0.486463 -0.455229 -0.445356 -0.425023 -0.417122 -0.405862 -0.394173 -0.389633 -0.383438 -0.381279 -0.375608 -0.369414 -0.369070 -0.362623 -0.347380 -0.337660 -0.335430 -0.333163 -0.327204 -0.323881 -0.316881 -0.314412 -0.302096 -0.299372 -0.285810 -0.275245 -0.259278 -0.247294 -0.233229 -0.211792 -0.175947 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0.23966 0.10696 -0.23829 0.15040 -0.09681 -0.43808 0.62884 0.02023 0.09108 -0.02426 -0.00148 0.08205 0.00131 0.06504 0.00700 -0.02981 0.03239 -0.04373 -0.04926 0.00686 -0.00210 -0.00041 0.01243 0.01760 0.00342 0.00659 -0.12518 0.01142 0.07548 -0.03149 0.00779 0.00520 -0.00052 -0.00396 0.00686 -0.00835 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 0.74383 1.22403 0.97464 1.01011 1.08519 0.93073 1.79955 1.80173 1.78630 0.22757 0.22797 0.22878 0.88217 0.90375 0.71166 0.90185 0.97616 0.66690 1.15916 0.83107 0.82250 0.70288 0.96419 0.96528 1.16195 0.07977 0.08788 0.41267 1.15947 0.83061 0.85420 0.75214 0.94521 1.06997 0.98286 -0.03730 0.24624 0.29667 1.17427 0.81424 0.72301 0.64343 0.83356 0.91133 0.92053 0.05537 0.18934 0.20777 1.17433 0.81423 0.73367 0.63753 0.91425 0.77482 0.94124 0.11910 0.06166 0.21035 1.17423 0.81416 0.72252 0.65453 0.91499 0.84974 0.92286 0.15651 0.09970 0.20784 1.17447 0.81418 0.77565 0.31692 0.83764 0.90938 0.77504 -0.06782 0.10170 0.17890 1.17436 0.81416 0.75552 0.44869 0.94739 0.83757 0.81908 0.04651 0.17958 0.25211 1.17440 0.81417 0.74554 0.37983 0.89500 0.87275 0.79408 -0.08033 -0.15867 0.21288 1.17437 0.81399 0.76096 0.37032 0.85099 0.81418 0.91687 -0.07780 0.18125 -0.18060 1.17424 0.81431 0.72530 0.73027 0.92710 0.87211 0.91665 0.24879 0.14599 0.22245 1.17421 0.81430 0.72274 0.73843 0.89677 0.91193 0.91710 0.20065 0.20168 0.23023 1.17449 0.81381 0.73985 0.72758 0.91209 0.85594 0.76312 0.06925 0.27680 -0.03026 1.17438 0.81405 0.75254 0.53922 0.92350 0.77897 0.91106 0.05721 0.24722 0.16271 1.17440 0.81409 0.75577 0.38670 0.89594 0.77769 0.90328 -0.12732 0.19784 -0.23944 1.17437 0.81400 0.74991 0.53734 0.90002 0.78796 0.93414 0.10293 0.23490 0.16797 1.17439 0.81408 0.75133 0.53904 0.91660 0.77297 0.92351 0.09928 0.25221 0.14347 1.17420 0.81433 0.72353 0.72936 0.87069 0.92525 0.93371 0.14949 0.23595 0.25215 0.51332 0.24626 0.51371 0.25587 0.51550 0.23924 0.51535 0.26359 0.51010 0.21790 0.50856 0.25144 0.50956 0.21953 0.51139 0.25474 0.50843 0.27660 0.50785 0.27848 0.50771 0.27004 0.51764 0.23059 0.50743 0.26919 0.51330 0.23774 0.51256 0.23462 0.51597 0.25467 0.51051 0.26558 0.50721 0.25704 0.50990 0.26737 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 Cl N N 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 H H -0.082937 -0.187367 -0.100084 -0.472856 -0.381172 -0.517097 0.183935 -0.274977 0.350345 0.375461 -0.777200 -0.808029 -0.302673 -0.360853 0.461043 -0.403536 -0.386877 -0.808665 0.240423 0.230424 0.245262 0.221068 0.272000 0.240000 0.270904 0.233875 0.214972 0.213675 0.222255 0.251766 0.223385 0.248966 0.252826 0.229355 0.223905 0.235746 0.222729 0.00000 5.62120986e-01 1.04615162e+00 4.04310683e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.4288 2.6591 1.0277 3.1887 -94.8371 -109.3602 -115.4933 5.0145 -2.8300 -1.3431 11.7264 -2.7967 -8.9298 5.0145 -2.8300 -1.3431 -12.1042 -36.4892 51.7941 23.1873 -24.8979 16.1363 -6.1598 -17.5422 11.4148 1.5250 -6624.1670 -1208.3619 -907.3602 -98.9316 -6.5058 -120.1623 136.8226 -39.6127 116.0971 -1397.6072 -1309.4320 -364.8366 19.4948 0.7224 -36.3089 0 -1151.5168607 3.311E-9 4.166E-5 8.7183002,-2.0792452,-6.639055,3.7281323,-2.1040404,-0.9985468 C01 [X(C15H19Cl1N2)] 0.562121 1.0461516 0.4043107 @ 0.000021484 0.000008959 -0.000070304 -0.000108681 0.000109761 -0.000067557 -0.000066868 0.000024555 0.000010503 -0.000058500 -0.000010034 -0.000019903 0.000026594 -0.000084489 0.000084569 -0.000003006 0.000042260 -0.000038338 0.000077696 -0.000056806 -0.000005708 0.000083107 -0.000042417 0.000062908 -0.000038802 0.000026039 -0.000044573 0.000123194 0.000011138 -0.000064978 0.000002160 -0.000010307 -0.000000431 0.000020176 0.000003216 -0.000000805 -0.000107570 -0.000027931 0.000210250 -0.000085830 -0.000017132 0.000010267 0.000032141 -0.000002717 0.000009014 0.000006363 0.000034257 -0.000081829 0.000033714 -0.000012611 -0.000012212 -0.000013260 0.000002334 0.000004978 -0.000001102 0.000005560 0.000022062 0.000009758 0.000003872 0.000014539 0.000016936 0.000003940 -0.000019736 -0.000004877 0.000008813 -0.000012810 0.000006227 0.000004051 0.000007855 0.000020589 -0.000002402 0.000016750 -0.000015273 -0.000012783 -0.000014607 0.000012890 0.000010525 -0.000004133 0.000000917 0.000000828 -0.000030726 -0.000020308 0.000012338 -0.000001241 -0.000021045 0.000000218 -0.000013756 0.000007897 -0.000037519 -0.000001025 -0.000008896 -0.000012376 0.000013492 0.000003235 -0.000001499 -0.000001859 0.000011881 0.000003273 0.000024239 0.000009598 -0.000000369 -0.000008367 0.000011742 -0.000013105 0.000014944 0.000013081 0.000017597 0.000020803 0.000002640 0.000010964 -0.000012278 243.62689999999986 AuxInfo=1/0/N:11,12,18,4,6,17,14,5,16,8,9,15,13,10,7,1,3,2/E:(1,2)/CRV:6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2/rA:37ClNN2CCCC3C3C3C3CCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;s2s4;s4;s2s3s6;s2;s8;s3;s9;s9;s1s10;s10;;s13s15;s14s15;s15;s4;s4;s5;s5;s6;s6;s8;s11;s11;s11;s12;s12;s12;s14;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000216555 EM64L-G09RevD.01 22-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C15H19ClN2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 243.62689999999986 0 1 AuxInfo=1/0/N:11,12,18,4,6,17,14,5,16,8,9,15,13,10,7,1,3,2/E:(1,2)/CRV:6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2/rA:37ClNN2CCCC3C3C3C3CCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;s2s4;s4;s2s3s6;s2;s8;s3;s9;s9;s1s10;s10;;s13s15;s14s15;s15;s4;s4;s5;s5;s6;s6;s8;s11;s11;s11;s12;s12;s12;s14;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24593.inp" -scrdir="/scratch/" chk=000216555-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 000216555 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 35 14 14 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 1 1 34.9688527 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 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 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 (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| 0.000161 0.000052 0.157140 0.028391 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.247174e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1374.9205510590 226 520 226 70 70 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 37 37 37 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 0 243.62689999999986 AuxInfo=1/0/N:11,12,18,4,6,17,14,5,16,8,9,15,13,10,7,1,3,2/E:(1,2)/CRV:6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2/rA:37ClNN2CCCC3C3C3C3CCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;s2s4;s4;s2s3s6;s2;s8;s3;s9;s9;s1s10;s10;;s13s15;s14s15;s15;s4;s4;s5;s5;s6;s6;s8;s11;s11;s11;s12;s12;s12;s14;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.338243 0.000000 3.160947 2.368648 0.000000 4.369308 2.385462 3.696290 0.000000 5.056348 1.483821 3.631896 1.550361 0.000000 3.580088 2.379235 2.573708 1.548063 2.439171 0.000000 3.377160 1.402811 1.309587 2.418901 2.391690 1.529393 0.000000 4.958226 1.413820 2.824759 3.742680 2.592216 3.731546 2.453194 0.000000 6.227756 2.527432 4.167552 4.625950 3.211978 4.903902 3.760793 1.368045 0.000000 2.824892 3.685930 1.407098 4.475647 4.784902 3.083077 2.399556 4.222866 5.564451 0.000000 6.966887 3.854980 4.981373 6.058384 4.704844 6.208641 4.902568 2.479599 1.521796 6.292435 0.000000 7.282894 3.227886 5.296449 4.777415 3.235118 5.413791 4.604813 2.596811 1.519875 6.700176 2.549081 0.000000 1.837474 4.501596 2.507701 4.840704 5.443002 3.552465 3.219604 5.108252 6.464013 1.424517 7.170464 7.602817 0.000000 4.123770 4.686683 2.447313 5.534572 5.784850 4.050323 3.463509 5.128264 6.387224 1.426733 7.021867 7.507674 2.413412 0.000000 4.119741 6.553876 4.303767 6.873559 7.515030 5.399031 5.203093 7.103545 8.432989 2.900128 9.027807 9.598484 2.450604 2.464765 0.000000 2.782919 5.880781 3.794124 6.056963 6.781059 4.713774 4.558587 6.480526 7.832030 2.488162 8.474844 8.989085 1.406694 2.810402 1.417162 0.000000 4.625787 6.018996 3.747341 6.618935 7.053288 5.090908 4.727245 6.493822 7.766979 2.477939 8.349653 8.905921 2.789105 1.407553 1.419761 2.427605 0.000000 5.326697 8.067572 5.821409 8.270021 8.994401 6.804854 6.708381 8.614584 9.938881 4.418870 10.487191 11.116333 3.846030 3.861105 1.519023 2.553899 2.564103 0.000000 3.960992 2.881629 4.067481 1.104090 2.186991 2.183491 2.907731 4.084300 4.954632 4.762987 6.293524 5.174337 4.839630 5.982563 7.040443 6.040308 6.986813 8.397395 0.000000 5.263319 3.321368 4.628120 1.102372 2.213224 2.225316 3.364303 4.668570 5.422611 5.304328 6.908984 5.326914 5.661597 6.233559 7.518170 6.773773 7.251432 8.852265 1.788507 0.000000 5.468462 2.132078 4.395856 2.221419 1.103130 3.369855 3.236150 2.805127 3.078445 5.594617 4.505792 2.872088 6.133905 6.690475 8.343851 7.500704 7.959516 9.823517 2.406282 2.794538 0.000000 6.001022 2.144759 4.192934 2.208557 1.108801 2.965301 3.013776 3.073823 3.446929 5.338292 4.961743 3.137186 6.163161 6.134783 8.038415 7.456392 7.425604 9.508542 3.072989 2.427715 1.794067 0.000000 2.891030 3.249182 2.867123 2.225997 3.381781 1.100456 2.186235 4.510088 5.754552 2.920602 6.971012 6.369413 2.954290 3.958050 4.798784 3.976756 4.762469 6.122930 2.420676 2.805101 4.174618 4.015922 0.000000 4.449920 2.972177 3.009844 2.212103 2.950647 1.107681 2.160219 4.282413 5.385502 3.368306 6.711214 5.786450 4.038602 3.972442 5.460714 5.036774 4.970971 6.812693 3.079642 2.458408 4.002077 3.083832 1.783591 0.000000 4.530075 2.066568 2.371445 4.352747 3.467585 4.012651 2.533083 1.095867 2.129403 3.666750 2.648314 3.562399 4.538437 4.541056 6.444002 5.855954 5.856625 7.927154 4.606144 5.356962 3.753306 4.023659 4.610307 4.590793 0.000000 6.484955 3.989171 4.581328 6.285692 5.095545 6.208049 4.776880 2.586345 2.189212 5.774776 1.103482 3.510999 6.604337 6.468472 8.365911 7.840016 7.727100 9.780877 6.468660 7.229511 5.017975 5.479536 6.852275 6.749614 2.276423 0.000000 7.886126 4.540804 5.613581 6.762700 5.339419 6.871026 5.575496 3.220820 2.181088 6.908214 1.108896 2.816971 7.914490 7.463702 9.606442 9.184745 8.798092 11.052020 7.123359 7.534266 5.216305 5.388776 7.705925 7.232125 3.410053 1.790747 0.000000 7.418023 4.519082 5.802061 6.532559 5.186285 6.866852 5.638940 3.223916 2.181886 7.104779 1.109241 2.825187 7.849227 7.942932 9.828549 9.167384 9.249609 11.280793 6.622918 7.372436 4.758059 5.517778 7.586740 7.466497 3.446565 1.788002 1.778253 0.000000 8.205695 4.065095 5.956098 5.686937 4.138116 6.223814 5.373678 3.335610 2.160082 7.348701 2.733046 1.108507 8.367207 8.001331 10.218661 9.725070 9.408353 11.726798 6.185313 6.162208 3.897120 3.823309 7.225674 6.458179 4.187497 3.762235 2.542132 3.066248 0.000000 7.144485 2.940714 5.182704 4.051781 2.530830 4.821319 4.285756 2.819052 2.211581 6.544395 3.520121 1.099292 7.441265 7.348409 9.420109 8.816646 8.733994 10.934430 4.569385 4.443014 2.267501 2.201687 5.829019 5.100365 3.896132 4.375403 3.795890 3.873883 1.778328 0.000000 7.652355 3.909228 6.037232 5.215812 3.751158 6.044972 5.306483 3.283939 2.180158 7.431757 2.876167 1.109371 8.200061 8.352990 10.324293 9.603013 9.732863 11.839399 5.418270 5.749645 3.072688 3.805317 6.929026 6.537673 4.194245 3.875853 3.261659 2.707451 1.773410 1.788041 0.000000 4.982061 4.608871 2.632238 5.704251 5.727745 4.292374 3.578023 4.931502 6.073885 2.159317 6.676333 7.138248 3.401355 1.094898 3.458906 3.905131 2.182175 4.744367 6.305907 6.358027 6.668340 5.905915 4.461481 4.045786 4.406624 6.182872 6.969923 7.676478 7.497994 6.993497 8.068808 0.000000 2.873452 6.597828 4.669787 6.565412 7.407271 5.349656 5.320435 7.218096 8.559718 3.466299 9.191403 9.706176 2.165431 3.905332 2.184166 1.095223 3.429615 2.770402 6.386070 7.259082 8.042593 8.161950 4.475727 5.769411 6.605320 8.545651 9.970544 9.799279 10.505336 9.534007 10.236479 4.999917 0.000000 5.722475 6.828679 4.612158 7.481743 7.859593 5.943448 5.587633 7.252297 8.466530 3.460803 8.998119 9.581430 3.885727 2.166165 2.179079 3.425332 1.096706 2.772616 7.935528 8.049966 8.807436 8.122253 5.690459 5.673049 6.619252 8.373463 9.340114 9.950655 9.989666 9.409598 10.467079 2.505370 4.344410 0.000000 5.310189 8.468344 6.334462 8.410873 9.284602 7.019072 7.094348 9.111580 10.461466 4.939166 11.075378 11.601232 4.102479 4.623039 2.182407 2.714395 3.443831 1.104320 8.431991 8.946540 10.073815 9.857679 6.203244 7.090586 8.471795 10.394447 11.712509 11.812058 12.284239 11.374589 12.266216 5.583657 2.516977 3.778300 0.000000 5.768298 8.590333 6.273439 9.012585 9.629440 7.562513 7.285368 8.982798 10.269572 4.915447 10.667876 11.534344 4.353776 4.340978 2.180558 3.101793 3.077281 1.107767 9.102984 9.674156 10.413222 10.178561 6.918957 7.638753 8.193472 9.874780 11.219743 11.441556 12.119047 11.449689 12.240028 5.170990 3.232133 3.177051 1.781421 0.000000 6.186218 8.539107 6.319246 8.698538 9.423387 7.191180 7.171037 9.128866 10.438340 4.938282 11.027207 11.560498 4.594620 4.128047 2.179443 3.419653 2.742547 1.104656 8.937821 9.192137 10.323635 9.828212 6.575212 7.030370 8.489110 10.359185 11.514635 11.882278 12.109443 11.327142 12.349012 4.847445 3.753169 2.553406 1.786100 1.780704 0.000000 C15H19ClN2 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 0 243.62689999999986 AuxInfo=1/0/N:11,12,18,4,6,17,14,5,16,8,9,15,13,10,7,1,3,2/E:(1,2)/CRV:6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2/rA:37ClNN2CCCC3C3C3C3CCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;s2s4;s4;s2s3s6;s2;s8;s3;s9;s9;s1s10;s10;;s13s15;s14s15;s15;s4;s4;s5;s5;s6;s6;s8;s11;s11;s11;s12;s12;s12;s14;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7124190 0.1790922 0.1676402 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= 11325 NPrTT= 56379 LenC2= 9839 LenP2D= 31034. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 6.08D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 218 218 218 218 218 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1151.15028964867 -1151.20943975883 -0.059150110157 -1151.43752652686 -0.228086768033 -1151.39953290131 0.037993625557 -1151.50859066828 -0.109057766971 -1151.51572895132 -0.007138283043 -1151.51665931953 -0.000930368207 -1151.51678688017 -0.000127560645 -1151.51679732317 -0.000010443001 -1151.51688075747 -0.000083434296 -1151.51688079258 -0.000000035106 -1151.51688107944 -0.000000286868 -1151.51688126802 -0.000000188576 -1151.51688130440 -0.000000036383 -1151.51688130725 -0.000000002849 -1151.51688130750 -0.000000000244 -1151.51688130752 -0.000000000023 -1151.51688130751 0.000000000009 -1151.51688131 18 1.146607350290e+03 -5.449183009037e+03 1.776138226381e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=335023094. IVT= 174940 IEndB= 174940 NGot= 939524096 MDV= 610349431 LenX= 610349431 LenY= 610297914 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= 25651 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 939523496 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=334859095. 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.09D-14 1.00D-09 XBig12= 6.70D+02 1.83D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.09D-14 1.00D-09 XBig12= 1.19D+02 1.61D+00. 111 vectors produced by pass 2 Test12= 1.09D-14 1.00D-09 XBig12= 4.52D-01 5.38D-02. 111 vectors produced by pass 3 Test12= 1.09D-14 1.00D-09 XBig12= 1.24D-04 1.10D-03. 67 vectors produced by pass 4 Test12= 1.09D-14 1.00D-09 XBig12= 1.83D-08 1.05D-05. 4 vectors produced by pass 5 Test12= 1.09D-14 1.00D-09 XBig12= 1.46D-12 8.54D-08. 2 vectors produced by pass 6 Test12= 1.09D-14 1.00D-09 XBig12= 7.66D-16 1.81D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 517 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 207.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 322.161 -1.143 159.928 -11.191 11.294 140.385 525.991 -3.707 273.382 -21.700 47.799 255.565 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2643.100S 2017-11-22T08:30:48.000+01:00 -100.69170 -14.03587 -13.97779 -9.97618 -9.95126 -9.94314 -9.94162 -9.91725 -9.91218 -9.91028 -9.91020 -9.90429 -9.90411 -9.89838 -9.89799 -9.89068 -9.88937 -9.88361 -9.17065 -6.99618 -6.98291 -6.98244 -0.90125 -0.83458 -0.78320 -0.74941 -0.74219 -0.71046 -0.69413 -0.65726 -0.65310 -0.62603 -0.61593 -0.60685 -0.55747 -0.54198 -0.53268 -0.51391 -0.48647 -0.45523 -0.44536 -0.42503 -0.41712 -0.40586 -0.39417 -0.38963 -0.38344 -0.38128 -0.37560 -0.36942 -0.36907 -0.36262 -0.34738 -0.33766 -0.33543 -0.33316 -0.32721 -0.32388 -0.31688 -0.31441 -0.30210 -0.29937 -0.28581 -0.27525 -0.25929 -0.24730 -0.23324 -0.21179 -0.17595 -0.16428 -0.03966 -0.03249 -0.01478 -0.00655 0.02676 0.07519 0.07767 0.08162 0.09949 0.10342 0.11182 0.11225 0.11510 0.11807 0.12546 0.13049 0.13993 0.14924 0.15257 0.16004 0.16154 0.16479 0.16664 0.17551 0.17677 0.17856 0.18444 0.19153 0.19889 0.20394 0.20569 0.21609 0.21963 0.23038 0.23153 0.23722 0.24410 0.25054 0.25413 0.26488 0.26934 0.27650 0.28290 0.29444 0.30714 0.30884 0.31668 0.32269 0.33378 0.33508 0.34069 0.34585 0.35218 0.35840 0.36032 0.36666 0.37247 0.37614 0.38558 0.39218 0.39902 0.40183 0.40579 0.41974 0.42211 0.42445 0.42721 0.43905 0.44301 0.45646 0.47576 0.48429 0.48709 0.49476 0.50715 0.52920 0.53344 0.54739 0.56185 0.56926 0.57485 0.59732 0.62490 0.63249 0.63853 0.65259 0.68140 0.68739 0.70566 0.72519 0.73439 0.74834 0.76148 0.78618 0.80300 0.85067 0.86340 0.87786 0.88862 0.89901 0.91335 0.93384 0.94805 0.96301 0.96499 0.97455 0.97891 0.99015 1.02437 1.02859 1.06306 1.07104 1.08127 1.08361 1.08856 1.09607 1.11356 1.11745 1.13210 1.14930 1.17840 1.18567 1.19509 1.20574 1.24098 1.26297 1.28099 1.31788 1.33335 1.35289 1.41726 1.44442 1.51558 1.54956 5.90716 5.92544 5.94975 8.86009 22.31557 22.40196 22.46731 22.53617 22.54579 22.58788 22.60741 22.60904 22.63188 22.65435 22.66446 22.66532 22.70087 22.74669 22.79075 31.52131 31.60694 217.76702 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 Cl N N 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 H H -0.082942 -0.187446 -0.100027 -0.472870 -0.381141 -0.516944 0.183746 -0.274738 0.350223 0.375161 -0.777195 -0.807919 -0.302626 -0.360797 0.461088 -0.403463 -0.386834 -0.808616 0.240425 0.230416 0.245260 0.221074 0.271983 0.239990 0.270830 0.233869 0.214979 0.213686 0.222223 0.251757 0.223356 0.248996 0.252797 0.229356 0.223894 0.235730 0.222721 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 Cl N N C C C C C C C C C C C C C C C -0.082942 -0.187446 -0.100027 -0.002029 0.085192 -0.004971 0.183746 -0.003908 0.350223 0.375161 -0.114661 -0.110582 -0.302626 -0.111801 0.461088 -0.150666 -0.157478 -0.126271 0.00000 -6.13004572e-01 6.65344586e-01 -8.68475932e-01 3.22160772e+02 -1.14331351e+00 1.59927743e+02 -1.11911537e+01 1.12944929e+01 1.40384984e+02 -6.9692 -5.9931 -0.0003 0.0011 0.0017 6.2416 21.6972 28.8214 38.8262 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.7512 28.6452 38.7822 44.5966 51.4046 90.2278 106.9362 132.9447 139.3488 155.1237 178.4228 184.6794 213.4797 216.7255 242.8620 291.0399 320.5695 331.6692 343.6378 364.7509 397.9397 432.2579 453.8772 468.2430 504.0684 537.3895 543.1457 578.7364 610.1287 648.3126 668.7413 716.7941 754.9748 796.2392 816.6732 826.3153 856.8617 868.6464 874.2496 885.1380 907.2194 944.5165 952.5920 957.4647 991.3267 1000.2572 1002.4054 1031.7990 1042.0585 1044.4576 1073.0670 1077.7194 1084.2910 1136.0973 1157.3802 1193.1427 1199.0470 1211.0125 1224.8929 1237.7463 1255.5564 1278.7531 1298.6956 1303.6122 1322.9557 1337.7164 1374.2992 1390.0790 1392.0297 1397.5380 1399.7713 1411.8002 1452.7437 1455.8294 1468.9524 1469.1866 1472.2007 1473.1462 1475.6462 1479.4474 1486.7106 1501.3067 1546.4409 1614.0959 1657.5717 1695.7567 2951.5968 2958.9245 2966.5398 2972.2335 2997.4946 3018.5628 3020.1003 3022.1981 3052.7824 3059.6713 3081.7211 3082.7873 3087.1913 3098.3100 3118.7527 3124.2520 3136.1269 3144.9707 3157.3355 1.0742 4.5280 3.4552 3.3353 4.0617 1.8751 2.7504 1.9145 2.2509 3.8076 3.9444 1.3915 2.9480 2.2015 3.4064 4.3124 3.7141 3.9334 3.4251 3.1523 4.7290 3.2736 2.8204 3.5708 4.6916 3.3565 3.8178 4.4332 3.3368 3.1668 6.9752 3.9335 4.5861 3.4571 3.1849 1.4522 2.9914 1.3487 2.1850 1.4766 1.6811 2.4138 1.3437 1.3880 1.5574 1.8098 1.4901 2.4540 1.9541 1.5377 1.6325 1.7122 1.9761 1.3756 1.2479 1.7689 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