Gaussian 09 GINC-KIMIK2023 CBGUSER 000129210 EM64L-G09RevD.01 5-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 286.22279999999984 0 1 AuxInfo=1/0/N:16,17,18,19,22,6,14,15,20,8,23,5,21,10,11,12,13,7,9,3,4,2,1/E:(1,2)(7,8)(14,15)/CRV:4.3,5.3,7.3,8.3,9.3,11.3,13.3,14.3,15.3,17.3,18.3,19.3,21.2,23.1/rA:48O1NNN2CCC3CC3C3C3CC3C3C3CCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s5;s2;s6;s1s2;s7;s7;s3s9;s8;s10;s11;s10;s11;s12;s14s15;s13;s4s13;s20;s4s22;s5;s5;s6;s6;s8;s8;s12;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s3;s3;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29917.inp" -scrdir="/scratch/" chk=000129210.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 000129210 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 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 2 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 8 8 8 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 16 17 17 17 18 18 18 19 20 20 21 22 22 23 9 5 7 9 12 43 44 21 23 6 24 25 8 26 27 10 11 13 28 29 12 14 16 15 17 18 30 20 21 19 31 19 32 33 34 35 36 37 38 39 40 41 42 22 45 46 23 47 48 1.2358 1.4705 1.4481 1.4134 1.4658 1.0194 1.0188 1.3519 1.352 1.5275 1.0964 1.0962 1.5344 1.0951 1.0954 1.3711 1.3711 1.5078 1.098 1.0979 1.5332 1.3949 1.4945 1.3948 1.4945 1.5243 1.087 1.38 1.3751 1.3949 1.0869 1.3949 1.0869 1.0918 1.0944 1.0962 1.095 1.0918 1.0957 1.0963 1.0938 1.0959 1.0862 1.3905 1.0859 1.0851 1.3857 1.0839 1.085 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 5 5 7 12 12 43 21 2 2 2 6 6 24 5 5 5 8 8 26 2 2 10 6 6 6 13 13 28 1 1 2 7 7 14 7 7 15 3 3 3 9 9 18 8 8 20 10 10 19 11 11 19 10 10 10 33 33 34 11 11 11 36 36 37 12 12 12 39 39 40 14 14 15 13 13 22 4 4 13 20 20 23 4 4 22 2 2 2 3 3 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 7 9 9 43 44 44 23 6 24 25 24 25 25 8 26 27 26 27 27 10 11 11 13 28 29 28 29 29 2 12 12 14 16 16 15 17 17 9 18 30 18 30 30 20 21 21 19 31 31 19 32 32 33 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 15 42 42 22 45 45 13 46 46 23 47 47 22 48 48 118.6674 122.6776 118.6551 109.6433 109.6513 106.0604 116.3632 112.6443 106.7704 109.6378 109.2285 110.4258 107.9635 114.4714 109.5157 110.4113 108.4503 108.1343 105.4503 118.2342 118.2344 123.5314 113.8781 109.4255 109.4599 109.0666 109.2485 105.4174 124.1465 119.021 116.8274 118.2356 123.0202 118.7442 118.2364 123.0186 118.745 108.0655 109.2479 107.1107 110.075 115.281 106.9147 120.2844 120.3496 119.3659 119.998 120.8299 119.172 119.9976 120.8897 119.1126 113.2891 109.7889 110.6294 109.0845 105.9552 107.8974 109.764 112.5978 111.2595 108.6019 108.0049 106.4435 111.8556 111.1476 111.0467 107.2078 107.7456 107.6327 120.001 120.0018 119.9972 119.011 121.3104 119.6785 123.3146 114.7817 121.9036 117.9021 121.017 121.0809 124.0433 115.1748 120.782 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 7 7 7 9 9 9 5 5 9 9 5 5 7 7 43 43 43 44 44 44 23 23 21 21 2 2 2 24 24 24 25 25 25 5 5 5 26 26 26 27 27 27 2 2 11 11 2 2 10 10 6 6 28 28 29 29 1 1 1 2 2 2 7 7 16 16 7 7 7 14 14 14 7 7 17 17 7 7 7 15 15 15 3 3 3 9 9 9 30 30 30 8 8 21 21 8 8 20 20 10 10 31 31 11 11 32 32 13 13 45 45 20 20 47 47 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 20 20 20 20 22 22 22 22 5 5 5 5 5 5 7 7 7 7 9 9 9 9 12 12 12 12 12 12 21 21 23 23 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 13 13 12 12 12 12 12 12 14 14 14 14 16 16 16 16 16 16 15 15 15 15 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 19 19 19 19 19 19 19 19 22 22 22 22 23 23 23 23 6 24 25 6 24 25 10 11 10 11 1 12 1 12 9 18 30 9 18 30 13 46 22 48 8 26 27 8 26 27 8 26 27 13 28 29 13 28 29 13 28 29 14 16 14 16 15 17 15 17 20 21 20 21 20 21 3 18 30 3 18 30 19 31 19 31 33 34 35 33 34 35 19 32 19 32 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 22 45 22 45 4 46 4 46 15 42 15 42 14 42 14 42 23 47 23 47 4 48 4 48 119.9942 -120.1109 -3.3971 -60.0014 59.8935 176.6073 -89.9978 90.0031 89.9979 -90.0011 0.0011 -179.1705 -179.9945 0.834 -176.2362 -56.4793 58.9843 67.7 -172.5431 -57.0795 0.0097 -179.866 -0.0061 179.9866 178.9493 -59.0304 56.6573 60.4847 -177.4949 -61.8073 -58.0989 63.9214 179.609 -178.4523 -56.1138 58.947 58.9478 -178.7136 -63.6528 -54.9298 67.4088 -177.5304 179.9961 0.0162 -0.0049 -179.9848 -179.9938 0.0042 0.0072 -179.9948 -89.9437 89.9935 147.5206 -32.5423 32.7728 -147.2901 62.9118 -56.3227 -177.3322 -117.8722 122.8933 1.8838 0.0011 -179.851 179.9819 0.1298 -32.2401 89.9805 -151.0443 147.7801 -89.9993 28.9759 -0.0058 179.8636 179.9961 -0.1344 -81.5478 39.563 158.9651 98.4501 -140.439 -21.0369 -59.5313 -179.3276 60.8804 58.9791 -60.8172 179.3908 -175.1205 65.0832 -54.7088 179.9431 0.0817 0.0053 -179.8561 -179.9473 -0.0803 -0.0096 179.8575 0.0 -179.9356 179.8546 -0.081 0.0024 179.9379 -179.8694 0.0662 -0.002 -179.9603 179.8618 -0.0965 0.0025 -179.9898 179.9607 -0.0316 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 259 288 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 48 48 48 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= 17766 NPrTT= 89811 LenC2= 15307 LenP2D= 47705. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 5.20D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 Using GEDIIS/GDIIS optimizer. local minimum Step number 39 out of a maximum of 259 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00089 0.00112 0.00199 0.00297 0.00401 0.00411 0.00463 0.00530 0.00678 0.01130 0.01649 0.01677 0.01750 0.02121 0.02156 0.02164 0.02164 0.02171 0.02243 0.02268 0.02283 0.02294 0.02315 0.02352 0.02391 0.02410 0.02497 0.02619 0.02802 0.03707 0.03887 0.04152 0.04571 0.04898 0.05066 0.05094 0.05441 0.05485 0.05553 0.05787 0.06554 0.07104 0.07222 0.07243 0.07331 0.08015 0.09236 0.09470 0.10040 0.12055 0.12818 0.12858 0.15320 0.15589 0.15831 0.15897 0.15976 0.15998 0.15999 0.16001 0.16003 0.16004 0.16018 0.16043 0.16075 0.16097 0.16163 0.16281 0.16406 0.17521 0.19012 0.19380 0.21693 0.21817 0.22020 0.22154 0.23133 0.23227 0.23526 0.23949 0.24513 0.24741 0.24968 0.25052 0.25692 0.26921 0.27075 0.28999 0.29088 0.30093 0.30515 0.31680 0.33147 0.33445 0.33629 0.33849 0.33920 0.33973 0.34055 0.34122 0.34142 0.34171 0.34218 0.34275 0.34307 0.34362 0.34479 0.34741 0.34818 0.35137 0.35178 0.35254 0.35282 0.35309 0.35382 0.35391 0.35519 0.35767 0.36595 0.36656 0.39246 0.41808 0.43205 0.43800 0.44083 0.44222 0.44891 0.45760 0.46216 0.46865 0.48249 0.49518 0.49923 0.51959 0.53169 0.53922 0.57236 0.86417 RFO step: Lambda=-1.16804359D-07. 1 2 3 0.00220360 0.00000200 0.00000000 0.00000132 0.00000030 0.00000030 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 2.40791 2.81319 2.74691 2.63021 2.80109 1.94374 1.93872 2.58087 2.58139 2.91943 2.08827 2.08889 2.93629 2.09210 2.08877 2.70183 2.69497 2.86912 2.09281 2.09540 2.91279 2.67795 2.86845 2.67863 2.87086 2.94020 2.08450 2.68072 2.68351 2.66796 2.07146 2.66469 2.07211 2.09610 2.08739 2.08507 2.09339 2.08555 2.08561 2.08711 2.09229 2.08987 2.07062 2.66840 2.07305 2.07440 2.67234 2.06902 2.07129 2.06273 2.04973 2.16809 1.94160 1.97895 1.95921 2.04667 1.98250 1.87077 1.88808 1.90545 1.91527 1.89987 1.93915 1.91988 1.90531 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0.00001 0.00006 -0.00004 0.00004 0.00001 0.00006 -0.00003 -0.00002 -0.00004 0.00003 0.00002 0.00000 -0.00002 0.00000 -0.00003 -0.00008 0.00002 -0.00001 -0.00003 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00042 -0.00011 -0.00030 0.00011 0.00000 0.00003 0.00000 0.00023 -0.00017 0.00003 -0.00013 0.00008 -0.00005 -0.00009 0.00017 0.00000 0.00002 -0.00009 -0.00002 -0.00007 0.00012 -0.00004 0.00007 -0.00012 -0.00002 0.00001 0.00006 0.00000 -0.00015 0.00012 0.00001 0.00000 -0.00013 0.00012 0.00005 -0.00001 -0.00005 0.00034 -0.00001 -0.00013 -0.00018 0.00002 -0.00002 0.00005 -0.00006 0.00001 0.00002 -0.00002 0.00000 -0.00003 -0.00001 0.00004 -0.00035 -0.00003 0.00002 0.00027 0.00006 0.00005 -0.00015 -0.00002 0.00002 0.00010 0.00006 0.00001 0.00001 -0.00001 0.00000 -0.00012 0.00005 0.00008 0.00000 -0.00002 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00032 0.00018 0.00005 0.00019 0.00005 -0.00008 -0.00041 0.00022 -0.00026 0.00037 0.00060 0.00094 0.00043 0.00077 -0.00114 -0.00114 -0.00127 -0.00128 -0.00128 -0.00141 -0.00005 -0.00005 -0.00003 -0.00001 -0.00163 -0.00155 -0.00147 -0.00148 -0.00139 -0.00131 -0.00138 -0.00130 -0.00122 -0.00049 -0.00052 -0.00059 -0.00066 -0.00069 -0.00076 -0.00060 -0.00063 -0.00070 0.00093 0.00077 0.00028 0.00012 -0.00079 -0.00061 -0.00015 0.00003 -0.00059 -0.00064 -0.00049 -0.00054 -0.00053 -0.00058 0.00053 0.00045 0.00057 0.00019 0.00011 0.00023 -0.00018 -0.00013 -0.00001 0.00003 -0.00173 -0.00164 -0.00158 -0.00190 -0.00181 -0.00175 -0.00010 0.00007 -0.00028 -0.00011 -0.00148 -0.00148 -0.00147 -0.00130 -0.00129 -0.00128 -0.00010 0.00005 -0.00003 0.00019 0.00034 0.00026 0.00010 0.00025 0.00016 -0.00008 -0.00010 -0.00003 -0.00005 0.00013 0.00013 0.00008 0.00008 -0.00006 -0.00013 -0.00010 -0.00017 0.00020 0.00027 0.00004 0.00010 -0.00004 -0.00002 -0.00002 0.00000 0.00007 0.00006 0.00005 0.00004 2.40799 2.81310 2.74685 2.63018 2.80112 1.94372 1.93868 2.58084 2.58141 2.91941 2.08829 2.08889 2.93635 2.09207 2.08879 2.70188 2.69493 2.86909 2.09280 2.09541 2.91285 2.67791 2.86848 2.67864 2.87093 2.94016 2.08448 2.68068 2.68354 2.66798 2.07147 2.66467 2.07211 2.09608 2.08731 2.08509 2.09338 2.08553 2.08562 2.08711 2.09228 2.08985 2.07061 2.66840 2.07305 2.07440 2.67234 2.06902 2.07129 2.06315 2.04962 2.16779 1.94171 1.97895 1.95925 2.04667 1.98274 1.87061 1.88810 1.90532 1.91535 1.89981 1.93906 1.92005 1.90531 1.90831 1.90997 1.88016 2.08822 2.07430 2.12048 1.95865 1.89849 1.90365 1.91787 1.91568 1.86712 2.12149 2.08332 2.07735 2.05964 2.12670 2.09663 2.06823 2.12449 2.09039 1.85233 1.99779 1.89261 1.89227 1.92918 1.89935 2.12564 2.11555 2.04156 2.11617 2.07411 2.09291 2.10928 2.07824 2.09562 1.95301 1.94983 1.92815 1.85663 1.88815 1.88480 1.94889 1.94903 1.93179 1.86883 1.86815 1.89381 1.91761 1.95009 1.91829 1.89383 1.90033 1.88265 2.09242 2.09493 2.09579 2.08886 2.09336 2.10096 2.17072 2.01734 2.09513 2.07166 2.11468 2.09685 2.14689 2.02331 2.11299 1.49339 -2.68370 -0.63774 -1.57382 0.53227 2.57823 -1.83379 1.28737 1.22798 -1.93405 0.05762 -3.03501 -3.00471 0.18585 -0.82527 1.26100 -2.89823 -3.05331 -0.96704 1.15692 -0.00143 3.13859 -0.00331 -3.14152 3.09749 -1.07006 0.98958 1.01106 3.12669 -1.09685 -1.06973 1.04589 3.10554 3.09959 -1.05775 0.97294 0.97710 3.10293 -1.14956 -1.07842 1.04741 3.07811 3.10612 -0.05730 -0.01448 3.10528 -3.10381 0.05057 0.01695 -3.11184 -1.45647 1.65266 2.71198 -0.46208 0.66330 -2.51075 0.96729 -1.18671 3.01599 -2.22218 1.90701 -0.17348 0.00006 -3.14003 -3.12009 0.02300 -1.09751 0.98217 3.08074 2.02179 -2.18171 -0.08314 -0.00502 -3.13547 3.12404 -0.00642 -1.57214 0.51974 2.63167 1.58240 -2.60890 -0.49696 -1.08142 3.09876 1.00936 0.98234 -1.12066 3.07312 3.08150 0.97850 -1.11090 3.10700 -0.04026 -0.00344 3.13249 -3.10587 0.03736 0.00476 -3.13519 0.01154 -3.13981 -3.13157 0.00027 -0.00898 -3.14081 3.12136 -0.01047 -0.00081 3.13743 -3.13670 0.00154 0.00443 -3.14072 -3.13385 0.00419 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000102 0.000014 0.009901 0.002204 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.591929e-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 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 2 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 8 8 8 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 16 17 17 17 18 18 18 19 20 20 21 22 22 23 9 5 7 9 12 43 44 21 23 6 24 25 8 26 27 10 11 13 28 29 12 14 16 15 17 18 30 20 21 19 31 19 32 33 34 35 36 37 38 39 40 41 42 22 45 46 23 47 48 1.2742 1.4887 1.4536 1.3918 1.4823 1.0286 1.0259 1.3657 1.366 1.5449 1.1051 1.1054 1.5538 1.1071 1.1053 1.4297 1.4261 1.5183 1.1075 1.1088 1.5414 1.4171 1.5179 1.4175 1.5192 1.5559 1.1031 1.4186 1.4201 1.4118 1.0962 1.4101 1.0965 1.1092 1.1046 1.1034 1.1078 1.1036 1.1037 1.1045 1.1072 1.1059 1.0957 1.4121 1.097 1.0977 1.4141 1.0949 1.0961 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 5 5 7 12 12 43 21 2 2 2 6 6 24 5 5 5 8 8 26 2 2 10 6 6 6 13 13 28 1 1 2 7 7 14 7 7 15 3 3 3 9 9 18 8 8 20 10 10 19 11 11 19 10 10 10 33 33 34 11 11 11 36 36 37 12 12 12 39 39 40 14 14 15 13 13 22 4 4 13 20 20 23 4 4 22 2 2 2 3 3 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 7 9 9 43 44 44 23 6 24 25 24 25 25 8 26 27 26 27 27 10 11 11 13 28 29 28 29 29 2 12 12 14 16 16 15 17 17 9 18 30 18 30 30 20 21 21 19 31 31 19 32 32 33 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 15 42 42 22 45 45 13 46 46 23 47 47 22 48 48 118.1858 117.4411 124.2225 111.2454 113.3853 112.2546 117.2654 113.5891 107.1874 108.1787 109.1745 109.7369 108.8543 111.1052 110.0007 109.1662 109.337 109.438 107.7264 119.6501 118.8419 121.4967 112.2185 108.7824 109.0723 109.8856 109.7573 106.9779 121.561 119.3585 119.0226 118.0086 121.8584 120.1214 118.4978 121.725 119.7732 106.1112 114.4657 108.4463 108.4294 110.533 108.8257 121.787 121.2158 116.9726 121.2467 118.8385 119.9147 120.8545 119.0747 120.0679 111.9196 111.7187 110.4738 106.3612 108.1795 107.9885 111.6715 111.6726 110.6823 107.0705 107.0338 108.5063 109.8704 111.7329 109.9101 108.5155 108.878 107.8639 119.8866 120.0317 120.0793 119.6823 119.9417 120.3751 124.3736 115.5839 120.0424 118.6976 121.1612 120.1409 123.0076 115.9277 121.0644 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 7 7 7 9 9 9 5 5 9 9 5 5 7 7 43 43 43 44 44 44 23 23 21 21 2 2 2 24 24 24 25 25 25 5 5 5 26 26 26 27 27 27 2 2 11 11 2 2 10 10 6 6 28 28 29 29 1 1 1 2 2 2 7 7 16 16 7 7 7 14 14 14 7 7 17 17 7 7 7 15 15 15 3 3 3 9 9 9 30 30 30 8 8 21 21 8 8 20 20 10 10 31 31 11 11 32 32 13 13 45 45 20 20 47 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 20 20 20 20 22 22 22 5 5 5 5 5 5 7 7 7 7 9 9 9 9 12 12 12 12 12 12 21 21 23 23 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 13 13 12 12 12 12 12 12 14 14 14 14 16 16 16 16 16 16 15 15 15 15 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 19 19 19 19 19 19 19 19 22 22 22 22 23 23 23 6 24 25 6 24 25 10 11 10 11 1 12 1 12 9 18 30 9 18 30 13 46 22 48 8 26 27 8 26 27 8 26 27 13 28 29 13 28 29 13 28 29 14 16 14 16 15 17 15 17 20 21 20 21 20 21 3 18 30 3 18 30 19 31 19 31 33 34 35 33 34 35 19 32 19 32 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 22 45 22 45 4 46 4 46 15 42 15 42 14 42 14 42 23 47 23 47 4 48 4 85.5467 -153.7754 -36.5425 -90.1842 30.4937 147.7265 -105.0445 73.7487 70.3728 -110.834 3.2668 -173.9471 -172.1818 10.6043 -47.2192 72.3153 -165.9833 -174.8686 -55.3341 66.3673 -0.0788 179.8311 -0.1884 -179.9953 177.5668 -61.2215 56.7829 58.014 179.2258 -62.7698 -61.2121 59.9996 178.004 177.6214 -60.5752 55.7792 56.0211 177.8245 -65.8211 -61.755 60.0484 176.4028 177.9143 -3.3274 -0.846 177.9124 -177.79 2.9326 0.98 -178.2974 -83.4158 94.7271 155.4128 -26.4443 38.0347 -143.8224 55.3916 -68.0189 172.7708 -127.3322 109.2573 -9.953 0.0138 -179.9028 -178.767 1.3164 -62.7837 56.3684 176.6042 115.9489 -124.899 -4.6632 -0.282 -179.6532 179.0099 -0.3613 -89.9923 29.8633 150.8677 90.7393 -149.405 -28.4006 -61.955 177.5432 57.8341 56.2727 -64.229 176.0618 176.5516 56.0498 -63.6593 178.0229 -2.3008 -0.195 179.4812 -177.9607 2.1332 0.2681 -179.638 0.6648 -179.8908 -179.4195 0.0249 -0.5264 -179.9705 178.8386 -0.6055 -0.044 179.7629 -179.7189 0.088 0.2496 -179.9532 -179.5593 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 286.22279999999984 AuxInfo=1/0/N:16,17,18,19,22,6,14,15,20,8,23,5,21,10,11,12,13,7,9,3,4,2,1/E:(1,2)(7,8)(14,15)/CRV:4.3,5.3,7.3,8.3,9.3,11.3,13.3,14.3,15.3,17.3,18.3,19.3,21.2,23.1/rA:48O1NNN2CCC3CC3C3C3CC3C3C3CCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s5;s2;s6;s1s2;s7;s7;s3s9;s8;s10;s11;s10;s11;s12;s14s15;s13;s4s13;s20;s4s22;s5;s5;s6;s6;s8;s8;s12;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s3;s3;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.342179 0.000000 2.903892 3.474213 0.000000 6.320427 6.946595 8.258788 0.000000 2.908981 1.470549 4.746773 5.999737 0.000000 3.093861 2.495113 4.966568 4.578855 1.527537 0.000000 3.620572 1.448099 3.791749 8.135210 2.510508 3.601913 0.000000 4.360039 3.877118 6.473322 3.768450 2.574839 1.534449 4.901980 0.000000 1.235845 1.413365 2.427615 7.020871 2.530700 3.112554 2.461202 4.552329 0.000000 4.397938 2.419823 3.912271 8.294208 3.313044 3.983183 1.371114 5.277981 3.270352 0.000000 4.398002 2.419805 4.599347 9.234022 3.313073 4.665361 1.371090 5.822411 3.270364 2.415938 0.000000 2.390919 2.510828 1.465847 8.354564 3.898278 4.532389 2.801484 6.022570 1.533207 3.377436 3.363200 0.000000 5.132148 5.044463 7.088707 2.400186 3.921895 2.549735 6.089827 1.507816 5.501174 6.262431 7.142793 6.914536 0.000000 5.697348 3.694673 4.827409 9.583101 4.554025 5.304780 2.373862 6.503713 4.514559 1.394864 2.789729 4.320874 7.496935 0.000000 5.697390 3.694644 5.399297 10.407164 4.554015 5.834415 2.373833 6.952797 4.514564 2.789724 1.394843 4.309770 8.246535 2.416022 0.000000 4.357179 2.870659 3.796982 7.374698 3.513730 3.569521 2.519261 4.851570 3.479490 1.494480 3.794924 3.757709 5.519452 2.486781 4.283971 0.000000 4.357144 2.870596 5.158061 9.419663 3.513922 5.004198 2.519205 6.011543 3.479324 3.794898 1.494461 3.730670 7.420864 4.283958 2.486757 5.036515 0.000000 2.925054 3.586222 2.438324 9.226168 4.845008 5.605280 3.930176 6.996115 2.505729 4.730705 4.058004 1.524316 7.934075 5.535850 4.973274 5.266036 3.924640 0.000000 6.246507 4.189024 5.497911 10.563773 5.061662 6.101467 2.740924 7.248470 5.022366 2.415949 2.415965 4.717346 8.402236 1.394862 1.394906 3.774047 3.774060 5.641141 0.000000 6.129214 5.774630 7.688887 2.795347 4.739232 3.371264 6.605990 2.505303 6.341306 6.507663 7.732250 7.644882 1.379996 7.618292 8.687715 5.586316 8.219664 8.815532 8.637222 0.000000 5.270143 5.747914 7.413741 1.351938 4.718389 3.369013 6.960575 2.501965 5.916570 7.240621 7.994812 7.328703 1.375135 8.546679 9.194345 6.478417 8.119479 8.185529 9.439295 2.378355 0.000000 7.076730 6.987768 8.522696 2.417729 6.034418 4.590872 7.850038 3.776714 7.404175 7.670551 9.028224 8.654531 2.387293 8.771284 9.980333 6.604133 9.533143 9.816526 9.865098 1.390514 2.728766 0.000000 7.111801 7.452469 8.745659 1.351971 6.519049 5.035495 8.490467 4.215695 7.656312 8.446625 9.658885 8.931254 2.708280 9.646769 10.724218 7.392671 10.020499 9.956590 10.718756 2.378433 2.297574 1.385669 0.000000 2.884512 2.072436 5.189994 6.122209 1.096386 2.153732 3.195768 2.823022 2.786907 4.228096 3.672762 4.201479 4.214027 5.417767 4.996409 4.554581 3.405623 4.831721 5.735480 5.243853 4.790207 6.507893 6.826164 0.000000 3.967994 2.108925 5.513127 6.511549 1.096164 2.168796 2.545705 2.823142 3.421089 3.218405 3.172211 4.614680 4.237511 4.253382 4.218495 3.596335 3.509971 5.600048 4.670110 4.854479 5.238315 6.221946 6.886684 1.773399 0.000000 3.601740 2.741354 4.836076 4.793692 2.156453 1.095107 3.538175 2.148817 3.409256 3.525045 4.767842 4.614471 2.776601 4.797961 5.772942 2.788846 5.409662 5.888944 5.785393 3.156701 3.766259 4.330930 4.980711 3.058550 2.523543 0.000000 2.419292 2.737426 4.508666 4.261914 2.168028 1.095383 4.041520 2.144921 2.817891 4.472873 5.120471 4.240145 2.741194 5.856360 6.364709 3.959145 5.350388 5.203315 6.674451 3.720017 3.126141 4.728456 4.901000 2.505441 3.077668 1.743059 0.000000 4.390654 4.159269 6.851093 3.969614 2.795131 2.163485 5.292757 1.097954 4.735687 5.901749 6.035921 6.261846 2.135559 7.136189 7.247511 5.662889 5.950605 7.029372 7.731298 3.339048 2.639914 4.481151 4.676255 2.598173 3.121790 3.057354 2.519457 0.000000 5.144374 4.184153 7.070769 4.491259 2.817044 2.163881 4.945363 1.097893 5.122503 5.235804 5.776140 6.532978 2.137838 6.315230 6.769927 4.915354 6.047149 7.567420 7.006507 2.645750 3.336099 4.006064 4.708194 3.172772 2.621408 2.498857 3.054687 1.746940 0.000000 3.316702 2.650204 2.065920 9.035206 4.120467 4.929736 2.337272 6.421619 2.226190 2.781927 2.725201 1.087048 7.401924 3.465734 3.420389 3.480040 3.384847 2.114100 3.740477 8.020589 7.976616 9.093596 9.512545 4.545343 4.607204 4.885422 4.855885 6.732848 6.770149 0.000000 6.474349 4.579992 5.335448 9.943524 5.370695 5.913467 3.368649 7.066111 5.335533 2.163524 3.876515 5.082535 7.913709 1.086869 3.395322 2.697055 5.370614 6.360769 2.145892 7.858940 9.002303 8.921873 9.871685 6.311588 5.049374 5.241745 6.466315 7.805922 6.837985 4.249952 0.000000 6.475078 4.580549 6.231909 11.317578 5.371377 6.740536 3.369002 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3.382592 2.770494 2.535355 4.449626 3.984855 4.027300 4.197977 5.698005 5.352444 4.690175 3.724186 4.552368 6.076931 5.230400 4.878900 6.524359 6.901686 0.000000 3.746337 2.113014 5.622415 6.564441 1.105393 2.182198 2.633142 2.805382 3.308760 3.742619 2.868284 4.577498 4.200279 4.704022 4.059566 4.426851 2.760277 5.238734 4.838085 4.792415 5.300915 6.181417 6.909833 1.797935 0.000000 4.162126 2.814921 5.479313 4.834424 2.186856 1.107093 3.128512 2.186143 3.799689 3.253591 4.094992 5.005800 2.765548 4.271424 4.931506 3.188665 4.785050 6.216887 5.007794 3.095038 3.830129 4.279766 4.988026 3.093757 2.521490 0.000000 2.958037 2.767365 4.672929 4.401918 2.174787 1.105327 3.739268 2.186139 3.109674 4.000221 4.906299 4.462343 2.811450 5.302030 6.003490 3.496446 5.372180 5.610750 6.171906 3.774321 3.274714 4.798234 5.018723 2.517635 3.089852 1.786775 0.000000 4.233853 4.163968 6.718812 4.041498 2.788603 2.179208 5.221325 1.107468 4.679413 5.911609 5.919667 6.216052 2.162292 7.092196 7.099657 5.814304 5.825192 6.956814 7.616322 3.435657 2.686340 4.589808 4.787447 2.544916 3.162284 3.092614 2.506960 0.000000 5.121583 4.167191 7.296195 4.573259 2.754914 2.183998 4.782168 1.108839 5.138534 5.437177 5.229700 6.595386 2.161682 6.363915 6.191653 5.655261 5.228006 7.417280 6.698825 2.744497 3.394397 4.121826 4.830181 3.058892 2.546587 2.550210 3.095416 1.781340 0.000000 3.330822 2.617280 2.109173 9.163395 4.100762 4.940914 2.466667 6.419439 2.187543 2.701623 3.220633 1.103071 7.441269 3.575471 3.979643 3.046233 3.958646 2.178343 4.136164 8.058424 8.094869 9.154667 9.624323 4.490590 4.612821 4.983925 4.821404 6.658691 6.758720 0.000000 6.476400 4.657379 5.510002 9.099881 5.573211 5.623383 3.433600 6.967647 5.342462 2.169869 3.936736 5.156421 7.446873 1.096170 3.435414 2.730582 5.455550 6.399191 2.176797 7.288909 8.391758 8.096886 8.945880 6.573546 5.642307 4.813604 5.833126 7.781955 7.067290 4.244355 0.000000 6.797522 4.648661 6.893957 10.609562 5.278958 6.231325 3.436898 7.215554 5.643670 3.946050 2.173053 5.657450 8.301710 3.436999 1.096513 5.463426 2.728609 6.034498 2.177168 8.338200 9.533830 9.566197 10.602439 6.034699 4.670534 5.831355 6.937842 7.796092 6.793926 4.836110 4.342179 0.000000 3.646001 3.006368 2.446249 7.535806 4.112018 4.112276 2.934042 5.643465 2.836905 2.188945 4.267045 2.705626 6.210335 3.263649 4.882165 1.109211 5.382208 4.253680 4.488943 6.670400 6.712837 7.511147 7.879147 4.740104 4.839908 3.880436 3.703940 6.092345 6.215713 2.477507 3.472010 5.955149 0.000000 3.909624 2.874873 3.905478 6.028899 3.379681 2.834178 2.887364 4.266491 3.290721 2.182917 4.251967 3.893377 4.630476 3.309525 4.901749 1.104597 5.358745 5.399097 4.531728 4.943996 5.250275 5.769752 6.235359 4.196541 4.039460 2.340218 2.558554 4.919164 4.838374 3.740225 3.541393 5.982334 1.772219 0.000000 5.202694 4.034596 4.201573 7.511035 4.884053 4.548425 3.480938 5.969841 4.353829 2.166367 4.657951 4.355219 6.253567 2.623651 4.855614 1.103374 6.029538 5.869542 4.034010 6.327307 6.886453 7.004174 7.543615 5.753670 5.381199 3.887228 4.343009 6.680337 6.424542 3.843675 2.343843 5.930302 1.792057 1.786156 0.000000 5.100503 3.306481 6.479996 8.863321 3.196583 4.481388 3.115064 5.071124 4.372459 4.411918 2.185880 5.108031 6.447549 4.889750 3.087798 5.620437 1.107773 5.294282 4.365012 6.853638 7.610472 8.246022 9.117629 3.583255 2.341301 4.596119 5.319850 5.344064 4.553987 4.872025 5.968086 3.173704 5.982043 5.644086 6.499498 0.000000 3.920127 2.590761 5.117412 9.124826 3.048352 4.557834 2.744109 5.445913 3.169345 4.145510 2.182730 3.670305 6.879081 4.878804 3.414429 5.184059 1.103627 3.581461 4.599394 7.534927 7.828316 8.902646 9.578197 3.165325 2.773798 4.874894 5.081770 5.520276 5.266029 3.605540 5.955072 3.721375 5.214826 5.344813 6.167182 1.778460 0.000000 5.624307 3.941334 6.361688 10.362859 4.420352 5.794747 3.434446 6.636998 4.706579 4.623950 2.170338 4.904706 8.003467 4.846006 2.678056 5.970706 1.103658 4.786102 4.064926 8.412138 9.114316 9.776694 10.636052 4.764545 3.831931 5.844107 6.465885 6.884017 6.241325 4.483766 5.918922 2.453696 6.170493 6.302566 6.781089 1.778063 1.791445 0.000000 2.748562 3.884199 2.838883 9.774340 4.838062 5.912055 4.686230 7.035564 2.716625 5.461245 5.193801 2.192883 8.231481 6.539030 6.325739 5.566719 5.014820 1.104451 6.924378 9.249902 8.585747 10.395060 10.589989 4.469138 5.497949 6.495351 5.617818 6.769096 7.473853 3.092795 7.290144 6.940908 4.797156 5.824705 6.511253 5.775741 4.053380 5.468192 0.000000 3.455696 3.416725 3.507964 10.184042 4.511664 5.827217 3.778218 6.999572 2.811818 4.732773 3.859344 2.218645 8.310904 5.572902 4.873055 5.315750 3.577507 1.107192 5.643623 9.150966 8.943606 10.398139 10.826672 4.391993 4.853338 6.231307 5.841841 6.913547 7.198159 2.517788 6.448776 5.339882 4.790458 5.734758 6.249590 4.494666 2.738265 3.830416 1.795087 0.000000 4.031454 4.433358 2.809237 10.872204 5.713424 6.784896 4.703410 8.096843 3.479783 5.225346 5.063801 2.194481 9.253279 6.004121 5.871417 5.471574 5.155052 1.105911 6.303941 10.096853 9.733058 11.229648 11.546170 5.644987 6.246362 7.118159 6.553876 8.030687 8.463842 2.538672 6.659311 6.437622 4.672811 6.049725 6.240475 6.132675 4.433842 5.375407 1.798123 1.788891 0.000000 7.517912 5.370156 6.914170 10.599368 6.185709 6.665316 3.917137 7.831782 6.283239 3.454125 3.450096 6.086859 8.574262 2.177686 2.176636 4.720864 4.716658 6.899127 1.095724 8.366884 9.742520 9.358028 10.405705 7.149686 5.839007 5.940878 7.192730 8.615582 7.595939 5.068301 2.506884 2.508669 5.377663 5.436354 4.708209 5.194536 5.545147 4.760878 7.895953 6.556303 7.133836 0.000000 2.458243 3.810897 1.028585 8.340772 4.803418 5.185024 4.593107 6.482537 2.528712 4.706640 5.712283 2.088078 7.264984 5.911584 6.727758 4.052143 6.172968 2.889046 6.819877 8.202598 7.389861 9.093325 9.118056 4.734464 5.768894 5.594732 4.481631 6.401153 7.217889 2.969563 6.336455 7.642823 3.043014 4.217698 4.807243 6.848262 5.467713 6.897404 2.769613 3.880600 3.275000 7.789436 0.000000 3.800199 4.430475 1.025924 9.677394 5.727215 6.236138 4.724291 7.675480 3.350640 4.608927 5.684531 2.111119 8.480253 5.509783 6.423448 4.125625 6.321212 2.792063 6.355491 9.251689 8.756195 10.151674 10.312720 5.855301 6.534541 6.420346 5.680708 7.743375 8.295007 2.490495 5.822044 7.293066 3.056595 4.696669 4.667044 7.185506 5.753575 6.849936 3.150975 3.802772 2.626732 7.190951 1.705814 0.000000 6.820031 5.604681 8.379859 3.934854 4.570350 3.409871 5.768416 2.787058 6.650546 5.821750 6.346744 7.927070 2.183861 6.425659 6.895530 5.807052 6.842886 9.066207 6.931163 1.097011 3.424108 2.182639 3.432599 5.229823 4.421439 2.933735 4.077985 3.793406 2.586049 7.874806 6.787113 7.568619 6.645252 4.922659 6.173440 6.255630 7.136456 7.810244 9.281130 8.969356 10.005795 7.618541 8.416255 9.323775 0.000000 5.340825 5.800613 7.431718 2.089271 4.740798 3.575240 6.847754 2.778700 6.001221 7.134924 7.843863 7.410228 2.186866 8.343423 8.946060 6.521631 8.024185 8.347698 9.169695 3.425204 1.097727 3.859284 3.307279 4.579461 5.364602 4.213405 3.209111 2.481271 3.724067 7.940813 8.781878 9.781710 6.720185 5.461633 7.167053 7.669067 7.683355 9.117080 8.052675 8.584992 9.334817 10.138856 6.931362 8.418775 4.348825 0.000000 8.635510 7.733209 9.965517 3.422211 6.804997 5.405544 7.911973 4.751353 8.595984 7.662737 8.657245 9.809286 3.448790 8.188109 9.107323 7.279819 9.295529 11.082276 8.888422 2.189212 3.856424 1.094879 2.180245 7.389725 6.848274 4.927817 5.687242 5.565800 4.864071 9.789677 8.270704 9.838091 8.094594 6.331779 7.368803 8.767967 9.552974 10.273950 11.243878 11.142163 11.974833 9.467230 9.919300 10.871624 2.533332 4.953033 0.000000 8.829210 8.582338 10.229517 2.092057 7.649884 6.140319 9.092422 5.405475 9.108889 8.859527 10.065565 10.348829 3.889087 9.643642 10.740792 8.129304 10.635544 11.601743 10.547007 3.435878 3.308227 2.191076 1.096081 7.974059 7.992873 5.998275 6.013015 5.852226 5.913637 10.558619 9.706205 11.579077 8.692325 7.072676 8.262149 10.191096 10.652494 11.696827 11.557810 11.843286 12.494822 11.250903 9.953119 11.132776 4.356287 4.174937 2.529508 0.000000 0.3726580 0.1341638 0.1186969 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= 274 274 274 274 274 MxSgAt= 48 MxSgA2= 48. 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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= 17766 NPrTT= 89811 LenC2= 15302 LenP2D= 47470. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 5.72D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 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= 270 270 271 271 271 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -976.679198983096 -976.675593592873 0.003605390223 -976.956056237520 -0.280462644646 -976.001276151925 0.954780085594 -977.076762267893 -1.075486115968 -977.152986972916 -0.076224705022 -977.159388314602 -0.006401341686 -977.159955018865 -0.000566704263 -977.160070535475 -0.000115516610 -977.160078898382 -0.000008362907 -977.160288550862 -0.000209652480 -977.160289381206 -0.000000830345 -977.160289224767 0.000000156440 -977.160290036146 -0.000000811379 -977.160290110051 -0.000000073905 -977.160290113367 -0.000000003316 -977.160290113623 -0.000000000256 -977.160290113667 -0.000000000044 -977.160290113679 -0.000000000012 -977.160290114 19 9.737787332791e+02 -6.091845439358e+03 2.231635198990e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=785188556. IVT= 257206 IEndB= 257206 NGot= 939524096 MDV= 165429421 LenX= 165429421 LenY= 165350580 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= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.91602539e+00 2.47408806e+00 9.99367178e-02 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 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.032515834 -0.022241176 -0.013385808 -0.010258595 -0.009952745 0.012743489 0.004892657 -0.003419126 0.013637611 0.007277317 -0.010019741 -0.000246075 0.004266555 -0.011181069 -0.002372113 0.009030315 -0.001552195 0.009050175 0.036723206 -0.025347291 -0.010941563 -0.002848690 0.002929741 -0.009594079 -0.021315359 0.029109813 -0.001662375 0.002636333 0.017368736 0.029899311 -0.028790348 0.001642574 -0.024292850 -0.006313912 -0.006839820 0.002041492 -0.037280291 0.009256519 -0.018024570 -0.007893151 0.009615301 0.006080860 -0.010936244 0.006903114 -0.001082339 0.001095438 -0.001492138 0.009419201 -0.001968360 -0.004545976 -0.004593698 0.000211782 -0.008019795 -0.005452245 -0.008187720 0.008536884 0.002348870 0.001808101 0.019890528 0.012075143 0.014629781 -0.025304186 -0.002504715 0.001002039 0.013425756 0.007801865 0.018459759 -0.011899350 0.005802765 0.003776815 -0.002986987 -0.009114491 -0.003788142 0.004669985 -0.000401621 -0.000791257 0.004886129 0.005836519 -0.002769873 -0.006673026 -0.000192849 -0.000714590 -0.005069523 -0.005518376 -0.001197958 0.007590909 -0.001414683 -0.005770164 0.015424934 -0.011283035 0.001710906 0.002321236 0.005965219 -0.004036055 -0.001360181 -0.004852368 0.005824553 -0.004577945 -0.003799269 0.008115986 0.002675176 0.000396207 -0.001370845 0.004874771 0.004579101 0.004448805 -0.000224522 -0.007323650 0.005804538 -0.005448344 -0.000486512 -0.004741173 0.002299411 -0.002461121 0.005718733 -0.001270313 0.001706877 -0.003388520 0.001962046 -0.006554207 -0.005773316 -0.000405366 0.004196689 -0.005051473 0.004075521 0.001488871 -0.006942772 -0.010261437 0.004434148 0.010533353 0.006291512 0.006326303 -0.004911424 0.005498730 -0.001136737 -0.004600858 -0.004823625 -0.005514405 0.003945227 0.004385707 0.004378450 0.007213059 -0.000719156 0.003996589 0.037280291 0.010458573 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -977.199295819683 -977.199642500288 -0.000346680605 -977.199637553064 0.000004947224 -977.199644317772 -0.000006764707 -977.199748776538 -0.000104458767 -977.199747959338 0.000000817201 -977.199749276201 -0.000001316863 -977.199749394179 -0.000000117978 -977.199749438659 -0.000000044480 -977.199749439106 -0.000000000447 -977.199749439238 -0.000000000131 -977.199749439282 -0.000000000045 -977.199749439 12 9.721795503691e+02 -6.042537284355e+03 2.208067964906e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=785188556. IVT= 257206 IEndB= 257206 NGot= 939524096 MDV= 165429421 LenX= 165429421 LenY= 165350580 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= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 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 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 V V V V V V V V V V V V V V V V V V V V -18.731184 -14.037775 -13.995612 -13.973382 -9.994500 -9.948028 -9.936645 -9.934153 -9.932605 -9.931010 -9.926033 -9.924819 -9.923257 -9.921652 -9.916665 -9.912089 -9.909716 -9.908971 -9.907252 -9.901449 -9.901392 -9.886003 -9.881712 -0.946021 -0.862420 -0.860042 -0.802998 -0.780952 -0.749666 -0.717009 -0.715735 -0.694938 -0.685029 -0.667257 -0.637495 -0.628081 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0.310440 0.312358 0.322777 0.324609 0.333607 0.336300 0.343605 0.344920 0.351252 0.353107 0.356206 0.359213 0.365190 0.370558 0.372600 0.373171 0.385659 0.393707 0.395053 0.402209 0.406561 0.409989 0.415295 0.417424 0.423702 0.428930 0.439001 0.442292 0.448402 0.454890 0.463110 0.469744 0.483561 0.496142 0.499934 0.508287 0.510477 0.519486 0.526235 0.534939 0.548005 0.549925 0.562573 0.565208 0.578581 0.592816 0.600406 0.609903 0.618659 0.627248 0.631425 0.638934 0.644903 0.650936 0.656442 0.685473 0.698365 0.702319 0.706102 0.722315 0.740976 0.749423 0.770927 0.788973 0.817534 0.845639 0.856607 0.864464 0.874074 0.889440 0.901661 0.914294 0.921325 0.926420 0.939486 0.952385 0.956648 0.976587 0.979766 0.994159 1.002340 1.017580 1.022186 1.030621 1.053382 1.061867 1.077384 1.087283 1.089542 1.100599 1.109511 1.120248 1.125873 1.144825 1.161927 1.168710 1.177954 1.185117 1.197034 1.209374 1.232763 1.249859 1.259677 1.260852 1.296430 1.312998 1.320309 1.351264 1.365020 1.398669 1.425863 1.453797 1.477209 1.504729 1.602467 1.765417 22.310877 22.353195 22.462562 22.488517 22.542833 22.560529 22.583980 22.596037 22.604993 22.625207 22.637547 22.652464 22.662750 22.666541 22.681773 22.690669 22.702038 22.724041 22.797616 31.479987 31.518848 31.577290 41.592045 29.117333 22.045229 22.046708 22.049492 15.956477 15.955126 15.958711 15.957590 15.955941 15.954611 15.955025 15.955016 15.955151 15.954945 15.955287 15.955621 15.956795 15.954729 15.954730 15.957127 15.955752 15.956372 15.954663 2.384964 2.045990 1.826925 1.791809 1.554533 1.561254 1.507565 1.566411 1.601331 1.638567 1.557301 1.493043 1.554356 1.506307 1.544646 1.527409 1.546998 1.528123 1.396013 1.446571 1.452891 1.227504 1.062660 1.269155 1.256747 1.227509 1.267312 1.304902 1.274620 1.305717 1.258711 1.202813 1.336724 1.033026 1.341304 1.184526 1.250293 1.195622 1.133310 1.305016 1.428856 1.205242 1.415845 1.175273 1.284749 1.404753 1.413420 1.235293 1.262452 1.362540 1.365009 1.542569 1.246136 1.298338 1.458737 1.229587 1.186403 1.959303 2.124376 1.868595 1.733384 1.600072 1.536228 1.477077 1.419794 2.113032 1.101286 1.463324 1.596993 1.373157 1.225373 1.424829 1.158936 1.323762 1.302900 1.189866 1.106525 1.094464 1.274568 1.062644 1.301774 1.259344 1.124910 1.238347 1.268499 1.322100 1.191363 1.215367 1.286920 1.286131 1.593609 1.205965 1.215590 1.389034 1.203754 1.270850 1.393943 1.243651 1.254099 1.413679 1.340054 1.610419 1.363708 1.199521 1.540391 1.142099 1.218267 1.336536 1.350776 1.349953 1.316447 1.301219 1.289967 1.430581 1.523346 1.569419 1.385799 1.331205 1.611923 1.468869 1.716831 1.597956 2.088599 1.905896 1.719062 2.002825 1.840370 1.828889 1.856574 1.759964 1.729088 1.804068 2.259363 2.220248 1.613949 1.990736 2.106606 2.080267 2.075048 1.860453 2.290749 1.930395 2.118406 2.273954 1.962086 2.385807 1.866476 1.923661 2.100953 2.145546 1.802773 2.169054 2.328948 2.170560 2.437403 2.290869 2.031570 2.104719 2.321816 2.167265 2.274290 1.949960 1.880389 2.118999 2.489321 2.120935 2.980022 2.468668 1.994440 2.179155 2.573300 2.161688 2.243444 2.050185 2.173522 1.984426 2.481769 2.184146 2.258155 2.247748 2.561023 2.349021 2.529620 2.864477 2.586334 2.789903 2.673548 2.782966 2.932907 2.942923 2.888764 2.625304 2.886110 2.962718 2.896655 2.961134 3.025997 3.024388 2.739002 3.015802 2.959693 2.800258 2.852064 2.716330 2.812321 2.874617 2.693995 2.683874 2.685071 2.856546 2.774920 2.682717 2.799637 2.710401 2.707445 2.879542 2.718661 2.770636 2.811269 2.814126 2.759792 2.673894 2.855108 2.734783 2.734036 2.992376 2.888303 2.866073 3.357318 2.953127 3.405884 3.373161 4.081771 5.218898 57.410306 57.406995 57.407804 57.411464 57.409351 57.411212 57.401079 57.406221 57.403500 57.395513 57.401538 57.386066 57.386889 57.394155 57.388656 57.392703 57.395108 57.385269 57.385060 80.072683 80.069716 80.071032 105.841566 9.721795503691D+02 PT22359.100S Wed Jul 5 23:42:53 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 O N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.207048 -0.246518 -0.548701 0.017358 -0.401928 -0.394944 0.057577 -0.562381 0.137514 0.392674 0.403261 -0.231263 0.518881 -0.422249 -0.438361 -0.831405 -0.824220 -0.730807 -0.240813 -0.367280 -0.523903 -0.194992 -0.354786 0.235026 0.220169 0.216824 0.290986 0.211735 0.201598 0.251775 0.244745 0.245326 0.246132 0.241179 0.228509 0.244636 0.247895 0.230063 0.272004 0.209654 0.209882 0.232767 0.261168 0.255977 0.250301 0.264863 0.235436 0.245681 0.00000 -9.94803 -9.93665 -9.93415 -9.93260 -9.93101 -9.92603 -9.92482 -9.92326 -9.92165 -9.91667 -9.91209 -9.90972 -9.90897 -9.90725 -9.90145 -9.90139 -9.88600 -9.88171 -0.94602 -0.86242 -0.86004 -0.80300 -0.78095 -0.74967 -0.71701 -0.71574 -0.69494 -0.68503 -0.66726 -0.63750 -0.62808 -0.61697 -0.58200 -0.56920 -0.56113 -0.55136 -0.53371 -0.52507 -0.49585 -0.47293 -0.46609 -0.44987 -0.44392 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0.51642 0.26871 0.51424 0.27368 0.51148 0.23778 0.51157 0.27395 0.51196 0.28476 0.51843 0.22190 0.51621 0.24745 0.51616 0.24919 0.49826 0.18050 0.51042 0.23908 0.51208 0.26929 0.50806 0.25844 0.50879 0.24931 0.51021 0.26014 0.50689 0.25008 0.50984 0.27875 0.51026 0.27572 0.51588 0.25711 0.49274 0.20732 0.50252 0.22662 0.51532 0.24202 0.51648 0.23183 0.51394 0.25793 0.51636 0.24340 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 O N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.277906 -0.246825 -0.601607 0.001931 -0.378484 -0.378443 0.081826 -0.549526 0.154749 0.379035 0.358641 -0.194147 0.488142 -0.433670 -0.400744 -0.866769 -0.818360 -0.709521 -0.236417 -0.343414 -0.502433 -0.188222 -0.335228 0.246905 0.214871 0.212073 0.250734 0.214485 0.203275 0.259671 0.236339 0.234651 0.321243 0.250500 0.218623 0.233497 0.241894 0.229645 0.243033 0.211412 0.214013 0.227016 0.299943 0.270862 0.242656 0.251682 0.228130 0.240239 0.00000 -1.67777626e+00 1.38907513e+00 -5.94142712e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.2645 3.5307 -1.5102 5.7386 -145.7377 -134.7478 -132.1966 11.5961 -3.0899 -0.8759 -8.1770 2.8129 5.3641 11.5961 -3.0899 -0.8759 -140.1769 15.6038 -19.7886 -3.2902 53.3860 -7.5465 -19.7442 -5.3202 19.6213 27.7324 -9687.3408 -2619.7264 -1379.9316 -0.2481 103.1678 -379.7505 30.8162 54.7625 77.3045 -1669.1251 -1686.0541 -612.6111 57.3018 -42.4550 -132.1228 0 -977.1997494 6.076E-9 2.128E-5 -6.0793821,2.0913172,3.9880649,8.6214524,-2.2972775,-0.6511927 C01 [X(C19H25N3O1)] -1.6777763 1.3890751 -0.5941427 @ 0.000054140 -0.000035647 -0.000027413 0.000054220 0.000025180 -0.000073449 -0.000020652 -0.000015756 0.000023736 -0.000014795 -0.000019299 -0.000007646 -0.000033950 -0.000021420 0.000048842 -0.000029836 0.000008342 -0.000010073 0.000011294 -0.000030910 -0.000019812 0.000039659 -0.000004651 0.000007444 -0.000085759 0.000066050 0.000013896 -0.000029190 0.000051070 0.000031005 0.000014329 0.000015590 0.000046921 -0.000004695 -0.000006924 -0.000020695 -0.000014786 0.000026328 -0.000020221 -0.000003060 -0.000034556 -0.000000352 -0.000010676 0.000014941 0.000004552 0.000085345 -0.000055517 0.000007228 -0.000011986 -0.000006017 -0.000020378 0.000006340 0.000012540 0.000014856 0.000004056 0.000003314 -0.000009522 0.000009594 -0.000020499 0.000002478 0.000019774 -0.000015869 0.000013667 -0.000000079 -0.000010553 0.000000057 0.000000571 0.000003362 -0.000000318 -0.000005354 0.000004886 0.000001107 0.000009353 0.000001131 -0.000002038 0.000012532 -0.000008559 -0.000002002 0.000002274 -0.000006939 0.000005823 -0.000007534 -0.000000336 0.000002664 -0.000008024 -0.000000462 -0.000002506 -0.000007731 -0.000001566 0.000009357 0.000005579 0.000001449 0.000004615 0.000006278 0.000005165 0.000003805 -0.000037007 0.000010962 -0.000014250 -0.000024401 0.000018877 0.000004813 0.000010961 0.000008138 0.000005046 -0.000000676 0.000003404 0.000007877 0.000006676 0.000009594 -0.000002690 -0.000001116 0.000009539 0.000008397 -0.000007257 0.000007606 -0.000013175 0.000005409 0.000001880 -0.000007925 -0.000000804 0.000007976 -0.000005377 0.000001371 -0.000000448 0.000010979 -0.000015333 -0.000002416 -0.000001304 0.000008029 0.000014465 -0.000011643 0.000002019 -0.000005444 0.000000048 -0.000001605 -0.000004761 -0.000008239 0.000006158 -0.000009911 0.000000956 0.000000342 -0.000013330 0.000000858 286.22279999999984 AuxInfo=1/0/N:16,17,18,19,22,6,14,15,20,8,23,5,21,10,11,12,13,7,9,3,4,2,1/E:(1,2)(7,8)(14,15)/CRV:4.3,5.3,7.3,8.3,9.3,11.3,13.3,14.3,15.3,17.3,18.3,19.3,21.2,23.1/rA:48O1NNN2CCC3CC3C3C3CC3C3C3CCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s5;s2;s6;s1s2;s7;s7;s3s9;s8;s10;s11;s10;s11;s12;s14s15;s13;s4s13;s20;s4s22;s5;s5;s6;s6;s8;s8;s12;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s3;s3;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000129210 EM64L-G09RevD.01 5-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C19H25N3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 286.22279999999984 0 1 AuxInfo=1/0/N:16,17,18,19,22,6,14,15,20,8,23,5,21,10,11,12,13,7,9,3,4,2,1/E:(1,2)(7,8)(14,15)/CRV:4.3,5.3,7.3,8.3,9.3,11.3,13.3,14.3,15.3,17.3,18.3,19.3,21.2,23.1/rA:48O1NNN2CCC3CC3C3C3CC3C3C3CCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s5;s2;s6;s1s2;s7;s7;s3s9;s8;s10;s11;s10;s11;s12;s14s15;s13;s4s13;s20;s4s22;s5;s5;s6;s6;s8;s8;s12;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s3;s3;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2232.inp" -scrdir="/scratch/" chk=000129210-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 000129210 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 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000179 0.000043 0.096831 0.024932 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.495941e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1885.0900670490 280 652 280 84 84 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 48 48 48 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 286.22279999999984 AuxInfo=1/0/N:16,17,18,19,22,6,14,15,20,8,23,5,21,10,11,12,13,7,9,3,4,2,1/E:(1,2)(7,8)(14,15)/CRV:4.3,5.3,7.3,8.3,9.3,11.3,13.3,14.3,15.3,17.3,18.3,19.3,21.2,23.1/rA:48O1NNN2CCC3CC3C3C3CC3C3C3CCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s5;s2;s6;s1s2;s7;s7;s3s9;s8;s10;s11;s10;s11;s12;s14s15;s13;s4s13;s20;s4s22;s5;s5;s6;s6;s8;s8;s12;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s3;s3;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.327526 0.000000 2.847447 3.538019 0.000000 7.027213 7.089925 8.727093 0.000000 2.755738 1.488676 4.762427 6.085932 0.000000 3.413368 2.538412 5.236780 4.648291 1.544895 0.000000 3.671812 1.453604 4.018023 7.853511 2.524544 3.341847 0.000000 4.482443 3.899356 6.658702 3.840657 2.555346 1.553818 4.714860 0.000000 1.274212 1.391846 2.416825 7.476173 2.462337 3.330888 2.515138 4.657635 0.000000 4.383722 2.492672 4.012897 7.846930 3.509252 3.792485 1.429748 5.251129 3.251619 0.000000 4.653263 2.479270 5.094180 8.866090 3.233754 4.299840 1.426116 5.436642 3.529790 2.491690 0.000000 2.434199 2.528788 1.482274 8.802681 3.884363 4.734948 2.970100 6.144364 1.541384 3.399475 3.828681 0.000000 5.555417 5.086916 7.479322 2.464088 3.912274 2.550229 5.775489 1.518275 5.773546 6.004116 6.613228 7.193335 0.000000 5.759491 3.773673 5.101641 8.857782 4.710660 4.982183 2.440353 6.332897 4.576741 1.417111 2.840577 4.490165 7.001988 0.000000 5.966152 3.768746 5.976994 9.754887 4.515633 5.372433 2.443772 6.485286 4.778144 2.849600 1.417470 4.821287 7.521018 2.442455 0.000000 4.153861 2.951083 3.489931 7.132662 3.859063 3.687628 2.576674 5.188573 3.277958 1.517917 3.889842 3.449697 5.677522 2.543859 4.367119 0.000000 4.721350 2.926981 5.706945 9.271505 3.320434 4.694255 2.572993 5.563002 3.828011 3.890722 1.519196 4.283441 6.930041 4.359464 2.540829 5.148433 0.000000 3.041350 3.490153 2.555028 9.933476 4.680541 5.801268 3.981501 7.057391 2.512563 4.696250 4.410461 1.555885 8.257219 5.645033 5.418787 4.970705 4.402519 0.000000 6.433343 4.274501 5.987917 9.752207 5.123854 5.660402 2.821416 6.878738 5.206921 2.465176 2.459218 5.104625 7.694727 1.411826 1.410093 3.850275 3.844154 5.967902 0.000000 6.643668 5.788079 8.287158 2.837862 4.715852 3.356406 6.166278 2.566437 6.656099 6.199645 6.913596 7.982999 1.418578 6.962409 7.592794 5.943655 7.387261 9.142724 7.614925 0.000000 5.842128 5.894672 7.768188 1.365737 4.808401 3.450764 6.753067 2.560565 6.303620 6.921757 7.721479 7.702201 1.420053 8.015295 8.702267 6.343423 8.021342 8.753959 8.834588 2.419976 0.000000 7.733896 7.023978 9.215597 2.443446 6.034600 4.591268 7.373300 3.853227 7.801313 7.229607 8.191964 9.075360 2.447472 7.925467 8.795125 6.787869 8.753557 10.308392 8.672802 1.412058 2.762178 0.000000 7.859195 7.558713 9.379922 1.366014 6.579236 5.084562 8.101771 4.310649 8.124030 7.960462 9.050039 9.408339 2.793589 8.795944 9.774026 7.310125 9.571555 10.627210 9.658502 2.431343 2.332501 1.414143 0.000000 2.368971 2.099897 4.884281 6.219013 1.105066 2.174700 3.382592 2.770493 2.535356 4.449627 3.984855 4.027300 4.197976 5.698005 5.352444 4.690175 3.724186 4.552368 6.076931 5.230399 4.878899 6.524359 6.901686 0.000000 3.746337 2.113013 5.622414 6.564441 1.105392 2.182198 2.633141 2.805382 3.308760 3.742619 2.868284 4.577497 4.200279 4.704021 4.059566 4.426850 2.760277 5.238733 4.838085 4.792415 5.300915 6.181417 6.909833 1.797935 0.000000 4.162126 2.814920 5.479312 4.834424 2.186856 1.107093 3.128512 2.186142 3.799688 3.253591 4.094992 5.005799 2.765548 4.271424 4.931506 3.188664 4.785050 6.216886 5.007794 3.095039 3.830129 4.279767 4.988026 3.093757 2.521490 0.000000 2.958037 2.767365 4.672929 4.401918 2.174788 1.105328 3.739268 2.186138 3.109674 4.000221 4.906299 4.462343 2.811450 5.302030 6.003491 3.496445 5.372181 5.610750 6.171907 3.774321 3.274714 4.798234 5.018723 2.517635 3.089853 1.786775 0.000000 4.233853 4.163967 6.718811 4.041498 2.788603 2.179208 5.221324 1.107469 4.679413 5.911608 5.919666 6.216051 2.162291 7.092195 7.099657 5.814303 5.825192 6.956813 7.616322 3.435657 2.686340 4.589808 4.787447 2.544916 3.162284 3.092614 2.506960 0.000000 5.121584 4.167190 7.296194 4.573259 2.754914 2.183998 4.782167 1.108839 5.138534 5.437178 5.229700 6.595386 2.161681 6.363915 6.191653 5.655260 5.228006 7.417280 6.698826 2.744497 3.394397 4.121826 4.830181 3.058892 2.546587 2.550210 3.095417 1.781340 0.000000 3.330822 2.617280 2.109173 9.163395 4.100762 4.940914 2.466667 6.419438 2.187543 2.701623 3.220632 1.103070 7.441269 3.575472 3.979643 3.046233 3.958646 2.178342 4.136165 8.058423 8.094869 9.154667 9.624322 4.490590 4.612820 4.983925 4.821404 6.658690 6.758720 0.000000 6.476400 4.657379 5.510002 9.099880 5.573210 5.623382 3.433600 6.967645 5.342461 2.169868 3.936736 5.156421 7.446873 1.096170 3.435414 2.730582 5.455550 6.399191 2.176797 7.288908 8.391758 8.096885 8.945879 6.573546 5.642306 4.813603 5.833125 7.781954 7.067289 4.244355 0.000000 6.797522 4.648660 6.893956 10.609563 5.278958 6.231325 3.436898 7.215553 5.643669 3.946050 2.173053 5.657449 8.301710 3.436999 1.096513 5.463425 2.728609 6.034497 2.177167 8.338200 9.533830 9.566197 10.602439 6.034699 4.670533 5.831355 6.937842 7.796092 6.793926 4.836109 4.342179 0.000000 3.646001 3.006369 2.446249 7.535806 4.112018 4.112275 2.934042 5.643464 2.836905 2.188945 4.267044 2.705626 6.210335 3.263649 4.882166 1.109211 5.382208 4.253680 4.488943 6.670400 6.712836 7.511147 7.879147 4.740104 4.839907 3.880436 3.703939 6.092344 6.215713 2.477507 3.472010 5.955149 0.000000 3.909624 2.874873 3.905478 6.028898 3.379681 2.834178 2.887363 4.266490 3.290720 2.182917 4.251967 3.893378 4.630476 3.309526 4.901749 1.104597 5.358745 5.399097 4.531729 4.943996 5.250275 5.769752 6.235359 4.196541 4.039459 2.340218 2.558553 4.919163 4.838373 3.740225 3.541393 5.982334 1.772218 0.000000 5.202694 4.034596 4.201572 7.511035 4.884053 4.548425 3.480938 5.969841 4.353828 2.166367 4.657951 4.355219 6.253567 2.623652 4.855615 1.103374 6.029539 5.869542 4.034011 6.327308 6.886453 7.004174 7.543615 5.753670 5.381199 3.887227 4.343009 6.680337 6.424542 3.843675 2.343843 5.930302 1.792057 1.786156 0.000000 5.100502 3.306480 6.479995 8.863321 3.196582 4.481387 3.115064 5.071123 4.372459 4.411918 2.185880 5.108030 6.447548 4.889749 3.087798 5.620436 1.107773 5.294281 4.365012 6.853638 7.610471 8.246021 9.117629 3.583254 2.341300 4.596119 5.319850 5.344063 4.553987 4.872025 5.968085 3.173704 5.982043 5.644085 6.499498 0.000000 3.920127 2.590761 5.117412 9.124826 3.048351 4.557834 2.744109 5.445912 3.169346 4.145511 2.182729 3.670305 6.879081 4.878803 3.414428 5.184058 1.103627 3.581461 4.599393 7.534926 7.828316 8.902645 9.578196 3.165325 2.773798 4.874893 5.081770 5.520276 5.266029 3.605540 5.955071 3.721375 5.214826 5.344812 6.167182 1.778460 0.000000 5.624307 3.941334 6.361688 10.362859 4.420351 5.794746 3.434446 6.636997 4.706579 4.623951 2.170338 4.904705 8.003467 4.846006 2.678056 5.970705 1.103657 4.786102 4.064926 8.412138 9.114316 9.776694 10.636052 4.764545 3.831931 5.844107 6.465885 6.884017 6.241325 4.483766 5.918921 2.453696 6.170494 6.302566 6.781090 1.778064 1.791445 0.000000 2.748562 3.884199 2.838883 9.774341 4.838062 5.912055 4.686230 7.035564 2.716625 5.461245 5.193800 2.192883 8.231480 6.539030 6.325738 5.566718 5.014820 1.104451 6.924378 9.249902 8.585747 10.395060 10.589988 4.469138 5.497948 6.495350 5.617818 6.769095 7.473853 3.092794 7.290144 6.940907 4.797156 5.824705 6.511253 5.775741 4.053380 5.468191 0.000000 3.455697 3.416726 3.507965 10.184043 4.511665 5.827218 3.778218 6.999572 2.811819 4.732774 3.859344 2.218645 8.310904 5.572902 4.873055 5.315750 3.577507 1.107192 5.643623 9.150967 8.943606 10.398139 10.826673 4.391993 4.853338 6.231307 5.841842 6.913547 7.198159 2.517788 6.448776 5.339882 4.790459 5.734759 6.249591 4.494666 2.738266 3.830416 1.795087 0.000000 4.031454 4.433358 2.809237 10.872204 5.713423 6.784895 4.703410 8.096842 3.479783 5.225346 5.063800 2.194481 9.253278 6.004121 5.871416 5.471573 5.155052 1.105911 6.303940 10.096853 9.733058 11.229648 11.546170 5.644986 6.246361 7.118158 6.553875 8.030686 8.463841 2.538672 6.659310 6.437620 4.672812 6.049725 6.240475 6.132674 4.433841 5.375406 1.798123 1.788891 0.000000 7.517912 5.370156 6.914170 10.599368 6.185709 6.665316 3.917138 7.831781 6.283240 3.454126 3.450096 6.086859 8.574262 2.177687 2.176637 4.720864 4.716658 6.899127 1.095724 8.366885 9.742521 9.358029 10.405705 7.149686 5.839007 5.940878 7.192731 8.615582 7.595939 5.068302 2.506885 2.508669 5.377663 5.436355 4.708210 5.194536 5.545147 4.760879 7.895954 6.556304 7.133836 0.000000 2.458242 3.810898 1.028585 8.340773 4.803418 5.185024 4.593107 6.482537 2.528712 4.706641 5.712282 2.088078 7.264984 5.911584 6.727758 4.052143 6.172968 2.889046 6.819877 8.202598 7.389861 9.093325 9.118056 4.734465 5.768894 5.594731 4.481631 6.401153 7.217889 2.969563 6.336455 7.642822 3.043014 4.217698 4.807243 6.848262 5.467713 6.897403 2.769613 3.880600 3.275000 7.789436 0.000000 3.800199 4.430476 1.025925 9.677394 5.727216 6.236138 4.724292 7.675480 3.350640 4.608927 5.684531 2.111120 8.480254 5.509784 6.423448 4.125626 6.321212 2.792063 6.355492 9.251689 8.756196 10.151675 10.312721 5.855302 6.534541 6.420346 5.680709 7.743375 8.295007 2.490495 5.822044 7.293065 3.056596 4.696669 4.667044 7.185506 5.753575 6.849936 3.150974 3.802773 2.626732 7.190952 1.705814 0.000000 6.820031 5.604681 8.379858 3.934854 4.570350 3.409871 5.768417 2.787057 6.650546 5.821750 6.346744 7.927071 2.183861 6.425660 6.895530 5.807052 6.842886 9.066207 6.931164 1.097011 3.424108 2.182639 3.432599 5.229823 4.421440 2.933735 4.077985 3.793406 2.586049 7.874807 6.787113 7.568620 6.645252 4.922659 6.173440 6.255630 7.136456 7.810244 9.281130 8.969357 10.005795 7.618542 8.416256 9.323776 0.000000 5.340825 5.800613 7.431718 2.089272 4.740798 3.575240 6.847754 2.778700 6.001221 7.134924 7.843863 7.410228 2.186866 8.343423 8.946060 6.521631 8.024185 8.347697 9.169696 3.425204 1.097727 3.859285 3.307279 4.579461 5.364602 4.213405 3.209111 2.481271 3.724067 7.940812 8.781877 9.781710 6.720185 5.461633 7.167053 7.669066 7.683354 9.117080 8.052675 8.584992 9.334816 10.138856 6.931362 8.418776 4.348825 0.000000 8.635510 7.733209 9.965517 3.422210 6.804997 5.405545 7.911973 4.751352 8.595983 7.662737 8.657245 9.809286 3.448790 8.188110 9.107323 7.279818 9.295530 11.082276 8.888423 2.189213 3.856423 1.094879 2.180244 7.389725 6.848274 4.927818 5.687242 5.565800 4.864071 9.789677 8.270704 9.838091 8.094593 6.331779 7.368803 8.767966 9.552974 10.273950 11.243878 11.142164 11.974832 9.467231 9.919300 10.871625 2.533333 4.953033 0.000000 8.829210 8.582338 10.229516 2.092056 7.649884 6.140319 9.092422 5.405475 9.108889 8.859526 10.065565 10.348829 3.889088 9.643642 10.740792 8.129304 10.635545 11.601743 10.547008 3.435878 3.308227 2.191076 1.096081 7.974058 7.992873 5.998275 6.013015 5.852227 5.913637 10.558619 9.706204 11.579077 8.692325 7.072676 8.262149 10.191095 10.652494 11.696827 11.557809 11.843286 12.494821 11.250903 9.953120 11.132776 4.356287 4.174938 2.529508 0.000000 C19H25N3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 286.22279999999984 AuxInfo=1/0/N:16,17,18,19,22,6,14,15,20,8,23,5,21,10,11,12,13,7,9,3,4,2,1/E:(1,2)(7,8)(14,15)/CRV:4.3,5.3,7.3,8.3,9.3,11.3,13.3,14.3,15.3,17.3,18.3,19.3,21.2,23.1/rA:48O1NNN2CCC3CC3C3C3CC3C3C3CCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s5;s2;s6;s1s2;s7;s7;s3s9;s8;s10;s11;s10;s11;s12;s14s15;s13;s4s13;s20;s4s22;s5;s5;s6;s6;s8;s8;s12;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s3;s3;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3726580 0.1341639 0.1186969 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= 17766 NPrTT= 89811 LenC2= 15302 LenP2D= 47470. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 5.72D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 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= 269 269 269 271 271 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -976.756765563739 -976.725116212054 0.031649351685 -977.004281551031 -0.279165338978 -976.938203623055 0.066077927976 -977.161565949407 -0.223362326352 -977.197861972172 -0.036296022766 -977.199045617292 -0.001183645119 -977.199453192320 -0.000407575028 -977.199498895117 -0.000045702796 -977.199506423290 -0.000007528174 -977.199716317321 -0.000209894031 -977.199716434228 -0.000000116907 -977.199716625817 -0.000000191589 -977.199716920936 -0.000000295119 -977.199716962965 -0.000000042029 -977.199716965541 -0.000000002576 -977.199716965625 -0.000000000085 -977.199716965688 -0.000000000063 -977.199716965651 0.000000000037 -977.199716966 19 9.721797455704e+02 -6.042537531555e+03 2.208068001970e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=785189024. IVT= 257674 IEndB= 257674 NGot= 939524096 MDV= 165428953 LenX= 165428953 LenY= 165350112 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= 39340 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= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 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= 939523332 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=784945418. 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= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 1.65D-14 1.00D-09 XBig12= 4.19D+02 7.26D+00. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 1.65D-14 1.00D-09 XBig12= 1.05D+02 1.96D+00. 144 vectors produced by pass 2 Test12= 1.65D-14 1.00D-09 XBig12= 3.59D-01 5.33D-02. 144 vectors produced by pass 3 Test12= 1.65D-14 1.00D-09 XBig12= 7.59D-05 7.59D-04. 83 vectors produced by pass 4 Test12= 1.65D-14 1.00D-09 XBig12= 1.49D-08 8.66D-06. 4 vectors produced by pass 5 Test12= 1.65D-14 1.00D-09 XBig12= 1.23D-12 8.97D-08. 3 vectors produced by pass 6 Test12= 1.65D-14 1.00D-09 XBig12= 8.18D-16 2.76D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 666 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 223.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 236.747 -15.148 238.488 26.055 5.967 196.286 356.313 -57.613 474.367 63.776 16.434 366.965 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5755.400S Thu Jul 6 00:07:15 2017 -18.73119 -14.03777 -13.99561 -13.97339 -9.99450 -9.94801 -9.93665 -9.93415 -9.93260 -9.93101 -9.92603 -9.92482 -9.92325 -9.92165 -9.91666 -9.91209 -9.90971 -9.90897 -9.90725 -9.90145 -9.90139 -9.88601 -9.88171 -0.94602 -0.86242 -0.86004 -0.80300 -0.78095 -0.74966 -0.71701 -0.71573 -0.69494 -0.68503 -0.66726 -0.63749 -0.62808 -0.61697 -0.58200 -0.56920 -0.56113 -0.55136 -0.53371 -0.52507 -0.49585 -0.47294 -0.46609 -0.44986 -0.44392 -0.43808 -0.42594 -0.41439 -0.40727 -0.40094 -0.39108 -0.38696 -0.38313 -0.38218 -0.37558 -0.36593 -0.36440 -0.36127 -0.35974 -0.35433 -0.35167 -0.34751 -0.34120 -0.33296 -0.32573 -0.32309 -0.31892 -0.31082 -0.31008 -0.30686 -0.30458 -0.30152 -0.29396 -0.25435 -0.23837 -0.23182 -0.22102 -0.20656 -0.20199 -0.19661 -0.17828 -0.05966 -0.04987 -0.04669 -0.04073 -0.02209 0.05909 0.07283 0.07666 0.08087 0.08471 0.08934 0.09364 0.09524 0.10993 0.11246 0.11639 0.12163 0.12691 0.13011 0.13097 0.13419 0.14127 0.14220 0.14664 0.14818 0.15074 0.15176 0.15493 0.15712 0.16338 0.17380 0.17426 0.17848 0.18122 0.18307 0.18859 0.19563 0.19739 0.20036 0.21005 0.21210 0.21645 0.22150 0.22718 0.23377 0.23919 0.24414 0.25098 0.25654 0.26420 0.26581 0.27554 0.28074 0.28521 0.29130 0.29693 0.30007 0.31046 0.31237 0.32278 0.32462 0.33361 0.33630 0.34358 0.34492 0.35125 0.35311 0.35621 0.35923 0.36523 0.37057 0.37260 0.37318 0.38562 0.39370 0.39505 0.40220 0.40656 0.41001 0.41530 0.41747 0.42370 0.42892 0.43900 0.44228 0.44842 0.45491 0.46312 0.46975 0.48356 0.49614 0.49993 0.50832 0.51047 0.51950 0.52625 0.53495 0.54801 0.54992 0.56257 0.56521 0.57861 0.59282 0.60038 0.60991 0.61865 0.62725 0.63141 0.63892 0.64490 0.65092 0.65644 0.68550 0.69831 0.70229 0.70609 0.72233 0.74099 0.74943 0.77093 0.78897 0.81755 0.84566 0.85662 0.86449 0.87408 0.88944 0.90168 0.91430 0.92133 0.92642 0.93950 0.95239 0.95664 0.97660 0.97977 0.99415 1.00233 1.01755 1.02215 1.03063 1.05338 1.06187 1.07738 1.08729 1.08954 1.10060 1.10952 1.12026 1.12592 1.14484 1.16194 1.16871 1.17796 1.18515 1.19703 1.20938 1.23277 1.24986 1.25968 1.26085 1.29644 1.31301 1.32033 1.35127 1.36504 1.39866 1.42587 1.45378 1.47722 1.50474 1.60246 1.76539 22.31088 22.35319 22.46256 22.48852 22.54283 22.56053 22.58398 22.59604 22.60499 22.62521 22.63755 22.65246 22.66275 22.66654 22.68178 22.69067 22.70204 22.72404 22.79762 31.47998 31.51885 31.57729 41.59204 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 O N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.277916 -0.246885 -0.601636 0.001899 -0.378533 -0.378400 0.081797 -0.549445 0.154795 0.379126 0.358716 -0.194045 0.488119 -0.433697 -0.400795 -0.866783 -0.818283 -0.709569 -0.236408 -0.343442 -0.502407 -0.188251 -0.335184 0.246906 0.214870 0.212037 0.250736 0.214459 0.203257 0.259630 0.236323 0.234665 0.321243 0.250487 0.218608 0.233475 0.241861 0.229636 0.243054 0.211417 0.214018 0.227005 0.299954 0.270864 0.242664 0.251684 0.228130 0.240244 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 N N N C C C C C C C C C C C C C C C C C C C -0.277916 -0.246885 -0.030817 0.001899 0.083243 0.084372 0.081797 -0.131729 0.154795 0.379126 0.358716 0.065585 0.488119 -0.197374 -0.166130 -0.076445 -0.113310 -0.041081 -0.009403 -0.100777 -0.250723 0.039880 -0.094941 0.00000 -1.44418514e+00 1.69190381e+00 -3.86445790e-01 2.36746745e+02 -1.51483593e+01 2.38488362e+02 2.60546925e+01 5.96744898e+00 1.96286475e+02 -10.1660 -2.2090 0.0002 0.0003 0.0006 5.3368 9.8100 14.1010 33.5771 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 7.3581 13.9210 33.5707 47.7756 59.5198 63.9964 73.6912 77.0636 103.0764 116.6275 126.3179 149.4875 181.8646 211.1139 215.6373 229.8412 233.1212 250.5703 254.0385 278.2478 294.9244 308.7090 325.0204 331.0981 355.6571 384.9754 395.7509 402.2332 422.6525 487.1124 487.9656 522.3935 524.0568 550.5163 562.1937 586.3349 610.2364 629.6224 675.0460 698.9387 724.2647 726.4811 748.1770 752.9782 763.9176 781.8603 799.4748 822.1473 830.5378 884.1208 898.0902 918.1390 924.5228 927.7440 939.4128 978.8061 985.3590 987.5315 1001.7538 1002.8811 1010.0805 1028.5339 1033.5750 1037.9134 1043.0870 1051.6940 1056.7388 1061.5367 1067.7772 1100.7711 1119.9631 1124.6436 1158.8551 1178.4347 1191.2848 1193.0495 1232.1975 1236.3474 1255.5900 1258.7437 1266.7666 1270.9151 1287.9050 1311.0826 1323.0754 1329.8452 1341.0170 1353.2859 1359.1740 1369.4638 1370.6757 1397.8183 1400.6339 1415.2590 1423.0906 1438.0228 1442.9751 1453.8863 1457.9740 1460.2861 1467.2026 1468.5374 1475.0174 1478.0648 1483.3992 1484.5107 1499.3043 1557.4820 1566.2873 1586.7037 1593.6419 1599.0205 1630.8886 2945.2128 2969.6575 2973.6257 2974.5956 2993.2969 3005.3990 3028.2771 3039.8694 3043.9090 3055.2997 3055.8048 3063.9150 3080.9406 3085.8484 3091.1002 3091.3773 3114.1802 3120.1254 3121.9793 3130.1689 3132.1702 3155.7934 3162.1610 3427.8712 3559.8448 5.1965 4.6176 4.7566 4.0173 5.2073 3.3248 3.7266 3.9665 3.4646 1.3901 1.4528 3.4274 3.9974 2.9139 1.4774 1.4140 1.7397 2.9745 2.0381 2.7339 3.2733 3.3281 2.4490 1.7009 1.8800 2.9954 3.1632 4.2908 3.1583 3.9619 3.6975 3.1966 3.5806 5.2494 4.6117 4.9031 4.8612 5.3381 2.8631 1.7687 1.9688 3.5904 1.7707 4.1821 1.9733 1.2318 2.7225 2.0153 1.8402 2.0222 1.3155 2.7171 1.4120 2.1256 1.4878 1.3386 1.3982 1.6576 1.8603 2.3694 4.1532 3.3739 3.3951 1.8259 1.6137 2.8088 1.8090 2.1013 2.1945 1.6571 1.5345 1.3772 1.4559 1.1611 2.0491 1.5040 1.8250 3.9036 1.6665 1.3902 1.7870 2.6435 1.2138 6.0543 1.2741 1.4328 1.2250 1.5257 5.2222 1.2359 1.3284 1.3137 1.9023 2.0644 1.2437 1.7515 1.3564 2.0033 2.1771 1.0597 1.0898 1.0886 1.0964 1.0872 1.2029 1.0978 1.1397 5.4745 3.7600 5.9461 7.2527 5.2114 1.2658 1.0490 1.0350 1.0598 1.0406 1.0602 1.0589 1.0988 1.0858 1.0861 1.0934 1.1012 1.0988 1.1062 1.0989 1.1002 1.0999 1.0908 1.0859 1.0890 1.0917 1.0912 1.0993 1.0998 1.0449 1.0967 0.0002 0.0005 0.0032 0.0054 0.0109 0.0080 0.0119 0.0139 0.0217 0.0111 0.0137 0.0451 0.0779 0.0765 0.0405 0.0440 0.0557 0.1100 0.0775 0.1247 0.1677 0.1869 0.1524 0.1099 0.1401 0.2616 0.2919 0.4090 0.3324 0.5539 0.5187 0.5140 0.5794 0.9374 0.8588 0.9931 1.0666 1.2468 0.7687 0.5091 0.6085 1.1164 0.5840 1.3970 0.6785 0.4437 1.0252 0.8026 0.7479 0.9313 0.6251 1.3495 0.7111 1.0779 0.7736 0.7556 0.7998 0.9524 1.0999 1.4041 2.4966 2.1029 2.1369 1.1589 1.0345 1.8304 1.1902 1.3951 1.4742 1.1830 1.1341 1.0263 1.1520 0.9500 1.7133 1.2613 1.6326 3.5155 1.5480 1.2978 1.6895 2.5157 1.1862 6.1316 1.3141 1.4929 1.2980 1.6462 5.6840 1.3657 1.4704 1.5123 2.1988 2.4363 1.4840 2.1340 1.6640 2.4949 2.7267 1.3314 1.3822 1.3832 1.4055 1.3994 1.5595 1.4254 1.5094 7.8242 5.4348 8.8201 10.8526 7.8508 1.9837 5.3611 5.3779 5.5216 5.4249 5.5966 5.6352 5.9372 5.9115 5.9292 6.0134 6.0583 6.0772 6.1866 6.1654 6.1935 6.1932 6.2328 6.2284 6.2540 6.3019 6.3071 6.4506 6.4795 7.2336 8.1882 0.2399 1.6725 0.3683 0.9140 2.8477 3.1911 0.5095 0.1233 0.2909 0.3430 0.2765 1.1728 1.5978 0.3257 1.8827 1.4434 0.2103 2.3711 2.0565 4.9092 1.6228 19.3899 1.4656 33.8847 16.6367 1.2968 2.8634 10.3842 13.0094 1.2206 6.6637 0.8870 2.8243 1.5641 0.9184 0.9002 4.6203 3.1280 10.9973 180.5092 31.5361 19.5862 3.4637 0.3632 3.9289 50.1073 14.1710 14.3255 3.3855 8.5210 0.0825 2.4519 2.7918 6.2793 1.1823 0.1566 0.1080 6.3949 13.3316 0.9847 4.1205 0.6183 5.9949 7.0903 9.3126 0.9958 10.1546 16.8191 7.2465 27.8909 27.7457 10.4466 26.8116 1.9793 6.1199 2.9228 1.3716 29.9382 6.5202 9.2874 98.0893 13.5244 10.6783 1.3449 9.3103 0.5295 0.5788 10.1107 2.5455 11.3066 5.3408 18.8507 52.4973 20.0445 17.0380 5.5294 27.6067 1.9962 26.7584 16.0790 8.4846 0.3398 20.6030 7.4482 31.8706 10.6154 28.0591 2.1827 306.1644 2.7470 6.8061 13.4748 16.8353 31.3782 27.4143 21.2230 28.3855 10.5631 45.3874 8.5686 11.0937 18.6039 24.6093 1.9041 43.9947 25.5791 17.3763 35.8068 5.6002 22.2901 1.0466 8.3412 22.0682 20.5294 32.8718 28.1125 5.4476 4.3619 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.12 -0.08 -0.02 -0.01 -0.07 -0.01 -0.12 -0.02 -0.03 -0.01 0.14 0.09 -0.01 -0.12 -0.01 -0.01 -0.07 -0.01 0.05 -0.04 0.01 -0.01 -0.07 0.00 -0.07 -0.05 -0.01 0.08 -0.07 0.01 0.09 0.01 0.02 -0.08 0.01 -0.02 -0.02 0.01 0.00 0.15 -0.04 0.02 0.16 0.03 0.03 0.03 -0.12 0.00 0.06 0.03 0.01 -0.11 0.07 -0.03 0.19 0.01 0.04 -0.06 0.06 -0.09 0.00 0.06 0.09 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