Gaussian 09 GINC-KIMIK2022 CBGUSER 000282069 EM64L-G09RevD.01 25-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 334.26229999999975 0 1 AuxInfo=1/0/N:27,26,23,24,19,20,17,18,21,22,14,16,12,13,25,15,8,9,6,7,4,11,5,10,3,2,1/E:(3,4)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,26.1/rA:44OO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s5;s6;s7s8;s1s4;s3s10;s6;s7;s8;s11;s9;s12;s13;s14s17;s16s18;s15;s15;s21;s22;s1s2;s23s24;s25;s3;s12;s13;s14;s16;s17;s18;s19;s20;s21;s22;s23;s24;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21884.inp" -scrdir="/scratch/" chk=000282069.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000282069 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 2 3 3 3 4 4 4 5 6 6 7 7 8 8 9 10 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 21 21 22 22 23 23 24 24 25 26 27 27 27 10 25 25 5 11 28 5 6 10 7 8 12 9 13 9 14 16 11 15 17 29 18 30 19 31 21 22 20 32 19 33 20 34 35 36 23 37 24 38 26 39 26 40 27 41 42 43 44 1.381 1.4059 1.1986 1.3959 1.4089 1.0024 1.4188 1.4392 1.4269 1.4437 1.4193 1.4141 1.4199 1.4127 1.4681 1.4158 1.4161 1.4048 1.4591 1.3848 1.0913 1.3862 1.0872 1.386 1.0916 1.4063 1.405 1.386 1.0922 1.4089 1.0884 1.408 1.0885 1.0882 1.0891 1.3959 1.091 1.3972 1.088 1.3991 1.089 1.3985 1.0891 1.4879 1.0883 1.1025 1.1018 1.102 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 5 5 11 5 5 6 3 3 4 4 4 8 5 5 9 6 6 9 7 7 8 1 1 4 3 3 10 6 6 17 7 7 18 8 8 19 11 11 21 9 9 20 12 12 19 13 13 20 14 14 17 16 16 18 15 15 23 15 15 24 21 21 26 22 22 26 1 1 2 23 23 24 25 25 25 42 42 43 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 25 11 28 28 6 10 10 4 7 7 8 12 12 9 13 13 9 14 14 8 16 16 4 11 11 10 15 15 17 29 29 18 30 30 19 31 31 21 22 22 20 32 32 19 33 33 20 34 34 17 35 35 18 36 36 23 37 37 24 38 38 26 39 39 26 40 40 2 27 27 24 41 41 42 43 44 43 44 44 118.909 109.1603 126.1496 124.6794 120.4606 106.1626 133.3735 108.5307 128.9854 122.4826 118.2948 121.4668 120.2381 117.0629 122.534 120.4028 120.7617 118.0742 121.1636 120.9289 117.8978 121.1731 124.5778 126.0484 109.2693 106.8763 122.9891 130.1282 120.3286 118.6171 121.053 120.2894 119.8544 119.8562 121.1815 119.2398 119.5787 119.1347 121.0423 119.8221 121.2424 119.1198 119.6377 119.9457 120.4749 119.5793 119.8828 120.4541 119.6631 120.228 120.2543 119.5177 120.2846 120.2122 119.5032 119.9216 119.5171 120.5613 119.8254 120.2873 119.8679 120.2076 119.8522 119.9402 120.2886 119.7747 119.9353 122.6887 106.733 130.5783 119.9309 120.0369 120.0317 112.6351 110.6672 110.606 107.8017 107.6982 107.2179 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D116 D117 D118 25 25 10 10 11 11 28 28 5 5 28 28 6 6 10 10 5 5 10 10 5 5 6 6 3 3 4 4 4 4 12 12 4 4 8 8 5 5 13 13 5 5 9 9 6 6 14 14 6 6 9 9 7 7 8 8 1 1 4 4 3 3 10 10 6 6 29 29 7 7 30 30 8 8 31 31 11 11 22 22 11 11 21 21 9 9 32 32 12 12 33 33 13 13 34 34 15 15 37 37 15 15 38 38 21 21 39 39 22 22 40 40 1 1 1 2 2 2 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 10 10 25 25 5 5 5 5 11 11 11 11 5 5 5 5 6 6 6 6 10 10 10 10 7 7 7 7 8 8 8 8 12 12 12 12 9 9 9 9 13 13 13 13 9 9 9 9 14 14 14 14 16 16 16 16 11 11 11 11 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 20 20 20 20 19 19 19 19 20 20 20 20 23 23 23 23 24 24 24 24 26 26 26 26 26 26 26 26 27 27 27 27 27 27 4 11 2 27 4 7 4 7 10 15 10 15 3 7 3 7 8 12 8 12 1 11 1 11 9 13 9 13 9 14 9 14 17 29 17 29 8 16 8 16 18 30 18 30 7 16 7 16 19 31 19 31 20 32 20 32 3 15 3 15 21 22 21 22 19 33 19 33 20 34 20 34 17 35 17 35 23 37 23 37 24 38 24 38 18 36 18 36 14 35 14 35 16 36 16 36 26 39 26 39 26 40 26 40 24 41 24 41 23 41 23 41 42 43 44 42 43 44 -109.8879 74.233 0.0542 -179.9987 0.2076 179.8073 179.0566 -1.3436 -0.0284 179.1349 -178.8982 0.2651 -179.7214 0.6475 -0.2989 -179.9301 -1.0727 178.7112 179.6905 -0.5257 -176.1871 0.2841 3.128 179.5993 -179.4056 0.4293 0.1445 179.9794 0.7352 -179.5056 -179.0514 0.7078 179.5836 -0.833 -0.6367 178.9467 -0.4852 179.6876 179.6762 -0.151 -179.727 0.2376 0.1025 -179.9328 0.0458 179.8673 -179.7058 0.1157 -0.2998 179.7305 179.4583 -0.5113 0.095 -179.8939 -179.7317 0.2794 176.2452 -2.8369 -0.1612 -179.2433 -138.3478 41.9818 40.605 -139.0654 0.1379 -179.9316 -179.4353 0.4953 0.0066 179.9752 -179.958 0.0106 -0.1896 179.9222 179.7799 -0.1082 179.7296 -0.2531 -0.5959 179.4214 -179.6887 1.9137 0.6431 -177.7545 0.0112 -179.9848 -179.9999 0.0041 0.2752 -179.8358 -179.656 0.2331 -0.0636 179.9323 179.9675 -0.0365 0.0965 -179.8186 -179.9209 0.164 -0.1923 -179.7684 178.2121 -1.364 0.356 -179.9233 -179.729 -0.0083 -0.308 179.9713 179.2674 -0.4533 -0.543 -121.2941 120.0322 179.3983 58.6472 -60.0265 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 255 264 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 44 44 44 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= 19306 NPrTT= 100299 LenC2= 16373 LenP2D= 51189. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 6.48D-05 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 Using GEDIIS/GDIIS optimizer. local minimum Step number 32 out of a maximum of 255 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00024 0.00462 0.00773 0.01158 0.01491 0.01609 0.01629 0.01658 0.01661 0.01721 0.01737 0.01769 0.01781 0.01812 0.01838 0.01863 0.02019 0.02023 0.02025 0.02031 0.02035 0.02060 0.02081 0.02086 0.02096 0.02104 0.02112 0.02116 0.02119 0.02123 0.02125 0.02137 0.02140 0.02155 0.02189 0.02196 0.03425 0.03806 0.04362 0.06633 0.07166 0.14935 0.15418 0.15546 0.15858 0.15982 0.15990 0.15998 0.15999 0.16000 0.16000 0.16001 0.16003 0.16008 0.16018 0.16074 0.16244 0.16571 0.20384 0.21819 0.21974 0.22001 0.22014 0.22475 0.22589 0.22834 0.23487 0.24030 0.24425 0.24538 0.24881 0.24997 0.25016 0.25130 0.25317 0.26005 0.26990 0.27370 0.33161 0.33414 0.33462 0.34403 0.34558 0.34619 0.34715 0.34854 0.34921 0.34928 0.34967 0.34986 0.35001 0.35021 0.35056 0.35132 0.35289 0.35372 0.36486 0.37134 0.37511 0.38354 0.38814 0.39815 0.39957 0.40554 0.40614 0.41085 0.41638 0.41765 0.42862 0.42988 0.43602 0.43750 0.43998 0.44705 0.45414 0.45758 0.45808 0.46087 0.46590 0.46616 0.46767 0.47268 0.47572 0.47688 0.49578 0.91675 RFO step: Lambda=-1.17298270D-08. 1 2 3 0.00094065 0.00000185 0.00000000 0.00000179 0.00000011 0.00000011 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 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 D116 D117 D118 2.68312 2.71043 2.34376 2.63315 2.65248 1.92295 2.68076 2.73994 2.71375 2.71877 2.72952 2.69590 2.72861 2.69710 2.79091 2.69807 2.69671 2.66031 2.77080 2.64842 2.06597 2.64663 2.07267 2.65095 2.06689 2.69210 2.69221 2.65206 2.06641 2.68474 2.07020 2.68636 2.06959 2.07009 2.06963 2.66333 2.06865 2.66506 2.07334 2.67441 2.07085 2.67279 2.07058 2.85447 2.06994 2.08339 2.07760 2.08846 2.05701 1.92730 2.18983 2.16038 2.09605 1.85018 2.33692 1.88519 2.24220 2.15579 2.06485 2.12876 2.08952 2.04515 2.14072 2.09730 2.10456 2.05516 2.12346 2.09990 2.04795 2.13533 2.19975 2.17235 1.91091 1.85113 2.13683 2.29520 2.11232 2.07229 2.09846 2.10993 2.09467 2.07859 2.12561 2.09452 2.06305 2.10472 2.11164 2.06670 2.12803 2.09091 2.06424 2.08907 2.09794 2.09618 2.08608 2.09945 2.09765 2.09461 2.09246 2.09610 2.09708 2.09249 2.09361 2.10490 2.08028 2.09769 2.10810 2.09429 2.07983 2.10344 2.08697 2.09270 2.09980 2.08871 2.09456 2.15048 1.90293 2.22966 2.08338 2.10056 2.09924 1.93272 1.91577 1.90933 1.92710 1.87451 1.90372 -1.71839 1.40111 0.02197 -3.10417 0.01141 -3.13250 3.04186 -0.10205 -0.01076 3.13799 -3.04346 0.10529 -3.14108 0.00269 -0.00724 3.13653 -0.01004 3.12090 -3.14128 -0.01034 3.12295 0.00068 -0.02796 3.13296 -3.13253 0.00197 0.00642 3.14092 0.00833 -3.13837 -3.12286 0.01363 3.14119 -0.01663 -0.01120 3.11417 -0.00798 3.13558 3.14052 0.00090 -3.13561 0.00273 -0.00132 3.13702 0.00075 3.14027 -3.13554 0.00398 -0.00573 3.13830 3.13070 -0.00845 0.00005 -3.14088 -3.13953 0.00273 -3.11661 0.01691 0.00603 3.13955 -2.65174 0.47238 0.49904 -2.66003 0.00037 3.14011 -3.12476 0.01499 0.00074 3.14127 -3.13762 0.00290 -0.00496 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0.00001 -0.00001 -0.00003 -0.00005 0.00001 0.00002 -0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00002 0.00004 0.00000 0.00005 0.00001 -0.00004 -0.00010 -0.00005 -0.00011 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00003 -0.00001 -0.00002 -0.00001 -0.00002 -0.00003 -0.00002 0.00001 0.00002 0.00004 0.00003 0.00010 0.00010 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00130 -0.00128 -0.00123 -0.00140 -0.00137 -0.00133 -0.00002 0.00002 -0.00005 -0.00003 0.00004 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00005 0.00000 0.00002 0.00000 -0.00002 0.00007 -0.00002 0.00002 0.00003 0.00000 0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00009 0.00011 -0.00002 0.00001 -0.00004 0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00002 -0.00002 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00003 0.00001 0.00003 -0.00003 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00003 0.00002 -0.00005 -0.00001 0.00002 -0.00001 -0.00006 -0.00002 0.00014 -0.00011 -0.00007 0.00013 -0.00001 0.00007 -0.00026 -0.00036 0.00001 0.00006 0.00032 0.00037 0.00006 0.00002 -0.00025 -0.00029 0.00007 0.00003 -0.00006 -0.00011 -0.00005 -0.00008 0.00013 0.00011 0.00017 0.00010 0.00000 -0.00006 -0.00004 -0.00006 0.00001 0.00000 0.00004 -0.00002 0.00006 0.00000 0.00001 0.00002 -0.00001 0.00000 -0.00003 -0.00002 -0.00001 0.00000 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00006 0.00006 0.00001 0.00001 -0.00005 -0.00005 0.00001 0.00000 0.00002 0.00001 -0.00016 -0.00012 -0.00010 -0.00005 0.00015 0.00015 0.00010 0.00010 0.00001 -0.00002 0.00000 -0.00003 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00002 -0.00002 -0.00002 0.00004 0.00000 0.00004 0.00000 -0.00004 -0.00008 -0.00004 -0.00008 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00003 0.00003 0.00000 -0.00001 -0.00001 -0.00001 -0.00004 -0.00002 0.00001 0.00002 0.00002 0.00004 0.00007 0.00008 0.00002 0.00000 0.00001 -0.00001 -0.00002 0.00000 -0.00003 -0.00001 -0.00404 -0.00384 -0.00408 -0.00415 -0.00396 -0.00419 2.68310 2.71045 2.34371 2.63311 2.65252 1.92295 2.68076 2.73993 2.71375 2.71879 2.72951 2.69590 2.72859 2.69710 2.79092 2.69807 2.69672 2.66032 2.77079 2.64842 2.06598 2.64664 2.07266 2.65095 2.06689 2.69211 2.69220 2.65206 2.06641 2.68475 2.07020 2.68636 2.06959 2.07009 2.06963 2.66333 2.06865 2.66506 2.07335 2.67440 2.07085 2.67280 2.07058 2.85452 2.06994 2.08341 2.07760 2.08844 2.05708 1.92728 2.18985 2.16041 2.09606 1.85019 2.33691 1.88521 2.24219 2.15578 2.06486 2.12875 2.08953 2.04515 2.14071 2.09731 2.10456 2.05516 2.12345 2.09990 2.04796 2.13533 2.19966 2.17247 1.91089 1.85114 2.13679 2.29522 2.11231 2.07228 2.09848 2.10991 2.09468 2.07859 2.12560 2.09451 2.06307 2.10471 2.11166 2.06669 2.12801 2.09092 2.06425 2.08907 2.09794 2.09617 2.08609 2.09946 2.09764 2.09461 2.09247 2.09609 2.09709 2.09249 2.09361 2.10492 2.08030 2.09766 2.10811 2.09432 2.07980 2.10343 2.08696 2.09271 2.09981 2.08871 2.09456 2.15051 1.90295 2.22961 2.08337 2.10058 2.09923 1.93266 1.91574 1.90947 1.92699 1.87444 1.90386 -1.71840 1.40117 0.02172 -3.10453 0.01141 -3.13245 3.04218 -0.10168 -0.01071 3.13801 -3.04372 0.10500 -3.14100 0.00272 -0.00730 3.13642 -0.01009 3.12083 -3.14115 -0.01024 3.12312 0.00078 -0.02795 3.13290 -3.13257 0.00191 0.00643 3.14091 0.00836 -3.13839 -3.12280 0.01363 3.14121 -0.01661 -0.01121 3.11416 -0.00801 3.13556 3.14051 0.00090 -3.13559 0.00275 -0.00132 3.13702 0.00075 3.14026 -3.13548 0.00404 -0.00572 3.13831 3.13065 -0.00850 0.00006 -3.14087 -3.13951 0.00274 -3.11677 0.01679 0.00593 3.13949 -2.65159 0.47253 0.49915 -2.65992 0.00037 3.14009 -3.12476 0.01496 0.00075 3.14128 -3.13762 0.00290 -0.00497 3.14105 3.13422 -0.00294 3.12500 0.01015 0.00044 -3.11442 -3.11734 0.07168 0.00716 -3.08701 -0.00062 -3.14122 3.14032 -0.00028 0.00775 -3.13828 -3.13197 0.00519 0.00021 3.14082 -3.14031 0.00029 -0.00681 -3.13514 3.10777 -0.02055 -0.00843 -3.13442 3.08613 -0.03986 0.00560 -3.13852 3.13387 -0.01024 0.00199 -3.13708 3.12792 -0.01115 -0.80814 -2.94014 1.25454 2.34969 0.21769 -1.87081 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000028 0.000005 0.007935 0.000941 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.598116e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 2 3 3 3 4 4 4 5 6 6 7 7 8 8 9 10 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 21 21 22 22 23 23 24 24 25 26 27 27 27 10 25 25 5 11 28 5 6 10 7 8 12 9 13 9 14 16 11 15 17 29 18 30 19 31 21 22 20 32 19 33 20 34 35 36 23 37 24 38 26 39 26 40 27 41 42 43 44 1.4198 1.4343 1.2403 1.3934 1.4036 1.0176 1.4186 1.4499 1.4361 1.4387 1.4444 1.4266 1.4439 1.4272 1.4769 1.4278 1.427 1.4078 1.4662 1.4015 1.0933 1.4005 1.0968 1.4028 1.0938 1.4246 1.4247 1.4034 1.0935 1.4207 1.0955 1.4216 1.0952 1.0954 1.0952 1.4094 1.0947 1.4103 1.0972 1.4152 1.0958 1.4144 1.0957 1.5105 1.0954 1.1025 1.0994 1.1052 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 5 5 11 5 5 6 3 3 4 4 4 8 5 5 9 6 6 9 7 7 8 1 1 4 3 3 10 6 6 17 7 7 18 8 8 19 11 11 21 9 9 20 12 12 19 13 13 20 14 14 17 16 16 18 15 15 23 15 15 24 21 21 26 22 22 26 1 1 2 23 23 24 25 25 25 42 42 43 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 25 11 28 28 6 10 10 4 7 7 8 12 12 9 13 13 9 14 14 8 16 16 4 11 11 10 15 15 17 29 29 18 30 30 19 31 31 21 22 22 20 32 32 19 33 33 20 34 34 17 35 35 18 36 36 23 37 37 24 38 38 26 39 39 26 40 40 2 27 27 24 41 41 42 43 44 43 44 44 117.858 110.4264 125.468 123.7804 120.0951 106.0073 133.8957 108.0136 128.4687 123.5176 118.3073 121.9691 119.7208 117.1783 122.6541 120.1663 120.5825 117.7518 121.665 120.3156 117.3389 122.3454 126.0365 124.4667 109.487 106.0618 122.4313 131.5053 121.0268 118.7336 120.233 120.8899 120.0155 119.0943 121.7884 120.0072 118.2043 120.5916 120.9879 118.4133 121.9271 119.8005 118.2724 119.6946 120.2032 120.1021 119.5238 120.2899 120.1863 120.0124 119.8893 120.0978 120.1539 119.8909 119.9552 120.602 119.1914 120.1888 120.7854 119.9941 119.1655 120.518 119.5747 119.9029 120.3098 119.6745 120.0096 123.2133 109.0299 127.7499 119.3691 120.3533 120.2775 110.7369 109.7654 109.3966 110.4146 107.4013 109.0752 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D115 D116 D117 25 25 10 10 11 11 28 28 5 5 28 28 6 6 10 10 5 5 10 10 5 5 6 6 3 3 4 4 4 4 12 12 4 4 8 8 5 5 13 13 5 5 9 9 6 6 14 14 6 6 9 9 7 7 8 8 1 1 4 4 3 3 10 10 6 6 29 29 7 7 30 30 8 8 31 31 11 11 22 22 11 11 21 21 9 9 32 32 12 12 33 33 13 13 34 34 15 15 37 37 15 15 38 38 21 21 39 39 22 22 40 40 1 1 1 2 2 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 10 10 25 25 5 5 5 5 11 11 11 11 5 5 5 5 6 6 6 6 10 10 10 10 7 7 7 7 8 8 8 8 12 12 12 12 9 9 9 9 13 13 13 13 9 9 9 9 14 14 14 14 16 16 16 16 11 11 11 11 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 20 20 20 20 19 19 19 19 20 20 20 20 23 23 23 23 24 24 24 24 26 26 26 26 26 26 26 26 27 27 27 27 27 4 11 2 27 4 7 4 7 10 15 10 15 3 7 3 7 8 12 8 12 1 11 1 11 9 13 9 13 9 14 9 14 17 29 17 29 8 16 8 16 18 30 18 30 7 16 7 16 19 31 19 31 20 32 20 32 3 15 3 15 21 22 21 22 19 33 19 33 20 34 20 34 17 35 17 35 23 37 23 37 24 38 24 38 18 36 18 36 14 35 14 35 16 36 16 36 26 39 26 39 26 40 26 40 24 41 24 41 23 41 23 41 42 43 44 42 43 -98.4564 80.2774 1.2588 -177.8559 0.6536 -179.4793 174.2858 -5.8471 -0.6168 179.7937 -174.3777 6.0327 -179.9704 0.1544 -0.4148 179.71 -0.5751 178.8146 -179.9824 -0.5927 178.9318 0.0391 -1.6018 179.5055 -179.4807 0.1128 0.3678 179.9613 0.4771 -179.8151 -178.9267 0.781 179.9771 -0.9528 -0.6416 178.4285 -0.4571 179.6558 179.9388 0.0516 -179.6571 0.1564 -0.0754 179.7381 0.0429 179.9242 -179.6533 0.228 -0.3284 179.8114 179.376 -0.4842 0.0027 -179.9591 -179.882 0.1563 -178.5686 0.9689 0.3454 179.8828 -151.9337 27.0651 28.5929 -152.4082 0.0209 179.9149 -179.0353 0.8587 0.0427 179.9812 -179.7725 0.1661 -0.2841 179.9697 179.5786 -0.1676 179.0468 0.5813 0.0226 -178.4429 -178.6081 4.1115 0.4121 -176.8683 -0.035 -179.9786 179.9273 -0.0163 0.4438 -179.8105 -179.4503 0.2954 0.0122 179.9558 -179.9264 0.0172 -0.3883 -179.6287 178.0619 -1.1785 -0.4845 -179.5909 176.8182 -2.2882 0.3192 -179.8242 179.5572 -0.5863 0.115 -179.7417 179.2184 -0.6383 -46.0716 -168.2374 72.1137 134.8652 12.6994 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 334.26229999999975 AuxInfo=1/0/N:27,26,23,24,19,20,17,18,21,22,14,16,12,13,25,15,8,9,6,7,4,11,5,10,3,2,1/E:(3,4)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,26.1/rA:44OO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s5;s6;s7s8;s1s4;s3s10;s6;s7;s8;s11;s9;s12;s13;s14s17;s16s18;s15;s15;s21;s22;s1s2;s23s24;s25;s3;s12;s13;s14;s16;s17;s18;s19;s20;s21;s22;s23;s24;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.287697 0.000000 3.601023 4.304313 0.000000 2.485873 3.703697 2.284750 0.000000 3.609777 4.534181 1.395852 1.418766 0.000000 3.200804 4.433547 3.645890 1.439183 2.480801 0.000000 4.935672 5.801606 2.562831 2.509387 1.443662 2.923785 0.000000 4.592833 5.676867 4.208789 2.454001 2.831402 1.419303 2.512780 0.000000 5.307654 6.264475 3.785190 2.852411 2.442431 2.510195 1.419888 1.468070 0.000000 1.380959 2.728206 2.260074 1.426871 2.275059 2.632059 3.662493 3.845703 4.246912 0.000000 2.482725 3.236147 1.408943 2.309235 2.285716 3.730326 3.697452 4.697724 4.683455 1.404843 0.000000 3.103914 4.382897 4.769533 2.489141 3.780246 1.414143 4.337782 2.456776 3.804462 3.161813 4.501288 0.000000 6.113999 6.831493 3.083420 3.807244 2.504718 4.336459 1.412719 3.806289 2.458076 4.768400 4.445540 5.750381 0.000000 5.567955 6.627769 5.621304 3.740735 4.247131 2.431115 3.806614 1.415813 2.512161 5.052094 6.036576 2.797937 4.970168 0.000000 3.158357 3.494150 2.520454 3.740902 3.680619 5.134095 5.034869 6.153507 6.111087 2.597052 1.459084 5.754519 5.577401 7.480040 0.000000 6.719158 7.611928 4.983388 4.268444 3.733701 3.805013 2.429596 2.512508 1.416080 5.658090 6.014558 4.969164 2.797607 2.933730 7.410387 0.000000 4.423237 5.560862 6.029171 3.751814 4.908700 2.427978 5.170385 2.828349 4.296374 4.543953 5.867830 1.384771 6.549575 2.423264 7.138450 5.174452 0.000000 7.346306 8.060543 4.466975 4.936791 3.764257 5.170048 2.427467 4.298627 2.830565 6.037497 5.816271 6.550287 1.386164 5.175481 6.963445 2.423203 7.126845 0.000000 5.505558 6.583505 6.386478 4.241137 5.095546 2.802156 4.953432 2.440797 3.785929 5.333837 6.523710 2.418769 6.218062 1.385997 7.901609 4.319702 1.408912 6.530976 0.000000 7.604900 8.402292 5.257555 5.120150 4.243110 4.951896 2.800199 3.786745 2.441807 6.409712 6.485083 6.217316 2.418411 4.319768 7.774011 1.386050 6.530041 1.407999 5.705724 0.000000 3.185737 3.851399 3.680748 4.466640 4.685421 5.735754 6.076738 6.893308 7.037476 3.155398 2.470710 6.099666 6.717596 8.135229 1.406252 8.378667 7.462350 8.094708 8.382225 8.837668 0.000000 4.401939 4.147522 3.072059 4.731208 4.384593 6.147245 5.580183 7.032805 6.790122 3.754810 2.493429 6.879142 5.847751 8.397893 1.404994 7.988725 8.249149 7.197314 8.927662 8.165546 2.432425 0.000000 4.436698 4.738808 4.867703 5.845312 5.989611 7.121753 7.353773 8.280333 8.380573 4.521171 3.752945 7.442252 7.873220 9.527183 2.425813 9.701119 8.795962 9.250661 9.755357 10.084595 1.395938 2.801324 0.000000 5.373893 4.982205 4.427588 6.049657 5.758831 7.456527 6.951381 8.397121 8.175544 4.956846 3.768062 8.091613 7.149100 9.752363 2.424630 9.368545 9.470766 8.480415 10.226798 9.504241 2.799286 1.397193 2.421993 0.000000 1.405937 1.198609 4.416845 3.481073 4.542148 4.101525 5.857068 5.471945 6.221561 2.400180 3.222078 3.827085 6.998652 6.359690 3.555671 7.613114 5.021486 8.233156 6.179535 8.500339 3.573539 4.537590 4.565925 5.351712 0.000000 5.392099 5.243206 5.171228 6.520776 6.442553 7.880711 7.733302 8.949846 8.884028 5.269965 4.260297 8.340290 8.062528 10.260411 2.801361 10.145626 9.716943 9.423342 10.600882 10.384937 2.423122 2.424678 1.399124 1.398528 5.368140 0.000000 2.322719 2.443487 5.768414 4.653813 5.841355 5.022542 7.130426 6.425553 7.357815 3.632659 4.518355 4.371647 8.333875 7.117977 4.684063 8.737437 5.354358 9.543534 6.674054 9.720704 4.300996 5.715958 5.082226 6.320574 1.487889 6.048755 0.000000 4.526814 5.064820 1.002388 3.253644 2.145678 4.561274 2.912327 4.955539 4.284769 3.225057 2.144076 5.742504 2.953433 6.368833 2.802357 5.308307 6.971910 4.308432 7.239100 5.322774 4.027735 2.955151 5.032441 4.226986 5.274513 5.115018 6.634468 0.000000 2.338040 3.710702 4.832010 2.701618 4.113694 2.160808 4.959313 3.435290 4.668941 2.841088 4.245627 1.091317 6.353780 3.889076 5.314861 5.925032 2.160471 7.296210 3.416861 7.109422 5.471893 6.502632 6.752240 7.608861 2.963894 7.720482 3.322351 5.833480 0.000000 6.214210 6.822252 2.790760 4.158076 2.744077 4.972767 2.169573 4.679841 3.441042 4.835237 4.198651 6.369407 1.087235 5.932449 5.109070 3.884840 7.308237 2.145707 7.119027 3.404845 6.295528 5.189214 7.332053 6.411691 7.053291 7.383556 8.428526 2.322885 6.831472 0.000000 6.605178 7.607587 6.277481 4.619279 4.881689 3.421950 4.139352 2.169328 2.725717 5.990987 6.862577 3.889497 5.079255 1.091604 8.320002 2.575847 3.410746 4.985546 2.146214 3.897572 9.046435 9.163375 10.437426 10.539400 7.402660 11.117929 8.200021 6.920879 4.980661 6.121924 0.000000 7.249433 8.168378 5.926507 4.898933 4.608030 4.137067 3.420825 2.724285 2.168754 6.323178 6.849596 5.076904 3.889772 2.573744 8.279819 1.092201 4.983221 3.411377 3.895664 2.147387 9.184959 8.928653 10.537416 10.316510 8.115131 11.050520 9.135227 6.329705 6.117345 4.976997 1.853382 0.000000 4.833699 5.903250 6.920667 4.637910 5.883601 3.418623 6.236059 3.916708 5.384716 5.222741 6.602087 2.152000 7.624082 3.404081 7.774104 6.235057 1.088436 8.215152 2.164184 7.599933 7.955339 8.925689 9.233368 10.078923 5.273619 10.220177 5.313785 7.889470 2.499732 8.358258 4.300956 5.977582 0.000000 8.262662 8.903435 5.146531 5.911722 4.653760 6.235714 3.417979 5.387084 3.919029 6.921261 6.541881 7.624856 2.153110 6.236278 7.563621 3.404576 8.215287 1.088526 7.601060 2.164338 8.725249 7.644826 9.796218 8.852137 9.130539 9.854260 10.473548 4.797746 8.345538 2.479138 5.980202 4.302334 9.303564 0.000000 6.503727 7.530853 7.464181 5.329322 6.157253 3.890327 5.917806 3.426725 4.661245 6.405032 7.609780 3.399867 7.118431 2.150576 8.981196 4.957716 2.163324 7.290610 1.088198 6.323790 9.432665 10.009961 10.799173 11.305780 7.117331 11.666142 7.496502 8.302825 4.312027 8.065639 2.473127 4.326475 2.482343 8.333288 0.000000 8.667060 9.445631 6.329240 6.182124 5.332233 5.916776 3.889324 4.662073 3.428129 7.489781 7.571356 7.117890 3.400701 4.957336 8.848599 2.150965 7.289740 2.163128 6.323391 1.089144 9.916837 9.203008 11.154933 10.528766 9.554120 11.433517 10.758728 6.344969 8.057896 4.298185 4.327605 2.474234 8.332127 2.483084 6.800642 0.000000 2.654222 3.888389 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2.767465 6.051321 6.924574 3.910038 5.160226 1.093753 8.390368 2.655354 3.425324 5.087797 2.148141 3.996946 9.175500 9.226948 10.576671 10.622637 7.371874 11.243091 8.324956 6.967664 5.003153 6.211049 0.000000 7.389131 8.003308 5.951536 4.963093 4.641706 4.212062 3.451905 2.776782 2.187058 6.394518 6.903860 5.163377 3.909816 2.657384 8.330234 1.093499 5.087158 3.428047 3.997356 2.149206 9.328724 8.919271 10.675863 10.321324 8.116899 11.132770 9.289140 6.341188 6.205488 5.006479 1.960021 0.000000 4.930868 5.799933 6.956366 4.682933 5.924012 3.454085 6.289439 3.961092 5.437882 5.282525 6.663806 2.170027 7.693292 3.437272 7.862910 6.319321 1.095502 8.309770 2.186256 7.699554 8.031593 9.094688 9.349905 10.278693 5.274944 10.400691 5.475251 7.935222 2.503112 8.432003 4.324742 6.094554 0.000000 8.340883 8.766234 5.153827 5.951684 4.680794 6.293531 3.453063 5.444200 3.967393 6.948473 6.549429 7.695309 2.169834 6.320924 7.538649 3.440017 8.309526 1.095181 7.701006 2.187668 8.829442 7.463598 9.866795 8.667357 9.109043 9.803039 10.547489 4.779368 8.417407 2.486273 6.095366 4.327379 9.404922 0.000000 6.629156 7.372592 7.507425 5.385730 6.202709 3.936058 5.974483 3.460415 4.703122 6.478109 7.681489 3.433153 7.190143 2.167826 9.072611 5.029683 2.186163 7.382912 1.095445 6.414229 9.551265 10.139440 10.944077 11.462201 7.110597 11.835134 7.658251 8.351561 4.341814 8.145451 2.465677 4.425652 2.519492 8.436548 0.000000 8.781027 9.278296 6.352638 6.236065 5.367029 5.980970 3.929017 4.711014 3.461135 7.542663 7.608504 7.192305 3.430229 5.031846 8.868057 2.168170 7.382356 2.185200 6.415439 1.095202 10.052708 9.111634 11.270390 10.440950 9.539958 11.454567 10.873630 6.350687 8.135019 4.331921 4.427149 2.467189 8.436100 2.519095 6.892656 0.000000 2.527790 3.909916 4.047237 4.274725 4.800013 5.390260 6.209847 6.672355 7.022894 2.905177 2.722036 5.552920 7.033029 7.816319 2.179226 8.409346 6.888079 8.404128 7.918161 9.016671 1.094684 3.439190 2.176300 3.919056 3.190416 3.444128 3.641209 4.586780 4.822480 6.754410 8.795452 9.147913 7.276700 9.120481 8.944677 10.105518 0.000000 4.996734 4.859526 2.738808 4.738214 4.059041 6.151645 5.011295 6.829827 6.346312 4.079939 2.746355 7.105654 5.022010 8.236506 2.190027 7.404995 8.449478 6.317607 8.950168 7.404127 3.446512 1.097167 3.916441 2.168138 5.276113 3.437154 6.543058 2.325418 6.924234 4.246860 8.905810 8.414444 9.233875 6.647744 10.035113 8.403946 4.352875 0.000000 4.881868 5.572821 5.885086 6.640065 6.936223 7.841774 8.317517 9.092861 9.304538 5.253558 4.679851 8.015877 8.900835 10.283307 3.450684 10.652991 9.344051 10.292055 10.403093 11.097623 2.170663 3.916073 1.095848 3.437098 5.088834 2.179473 5.204092 6.103657 7.231054 8.386791 11.245982 11.470222 9.669079 10.851972 11.427512 12.179178 2.500787 5.012265 0.000000 6.516690 6.305950 5.059181 6.939863 6.431401 8.376736 7.447256 9.198405 8.789404 5.980771 4.686553 9.158123 7.391497 10.596795 3.453577 9.861191 10.545819 8.647514 11.202986 9.810315 3.920315 2.172445 3.437796 1.095704 6.620259 2.179731 7.548163 4.627156 8.774849 6.512215 11.320953 10.877397 11.216802 8.847938 12.294446 10.785996 5.014747 2.487730 4.345794 0.000000 6.485987 6.599098 6.276061 7.697672 7.580650 9.073046 8.822990 10.149738 10.040171 6.438222 5.414732 9.542973 9.055275 11.475458 3.948650 11.270953 10.933423 10.402448 11.831998 11.440578 3.445148 3.443012 2.183903 2.182323 6.553777 1.095364 7.012535 6.128522 8.912715 8.299497 12.338302 12.214977 11.414387 10.747347 12.906040 12.478635 4.349237 4.339971 2.515094 2.514685 0.000000 2.563562 3.244690 6.164689 4.770594 6.068460 4.902094 7.280956 6.306212 7.371769 3.947085 5.016970 4.044839 8.564409 6.849447 5.390268 8.737577 4.885164 9.737257 6.265860 9.811263 4.884982 6.662042 5.813909 7.372127 2.162510 7.010145 1.102483 7.099516 2.965970 8.754743 7.940495 9.075130 4.708998 10.707447 7.033714 10.828267 4.061577 7.257312 5.828660 8.390691 7.821332 0.000000 3.343392 2.651551 6.556921 5.492091 6.635118 5.794346 7.875907 7.152328 8.091167 4.564870 5.380939 5.125258 9.062133 7.770893 5.520970 9.447368 5.987721 10.265361 7.282172 10.435981 5.098718 6.544013 5.807485 7.114323 2.147926 6.792023 1.099419 7.417731 4.168389 9.154380 8.828944 9.843156 5.866987 11.180611 8.053738 11.458869 4.581427 7.095780 5.873869 8.022831 7.513940 1.808251 0.000000 2.749002 3.097980 6.024360 5.269589 6.328858 5.840970 7.695625 7.278992 8.100400 4.063091 4.684915 5.329129 8.814502 8.069687 4.561097 9.517663 6.389283 10.108621 7.702211 10.422249 3.776691 5.698897 4.400492 6.132351 2.147528 5.576978 1.105164 6.817865 4.292139 8.783113 9.151174 10.022680 6.370306 10.979587 8.566458 11.489176 3.108564 6.457574 4.308791 7.134738 6.275083 1.779220 1.795628 0.000000 0.2969236 0.1384421 0.0987891 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= 291 291 293 293 293 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 19306 NPrTT= 100299 LenC2= 16327 LenP2D= 50848. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 6.91D-05 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 290 291 292 293 293 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1128.10166657833 -1128.13735793260 -0.035691354272 -1128.34931960056 -0.211961667955 -1127.77531357932 0.574006021237 -1128.46373577425 -0.688422194929 -1128.50198267922 -0.038246904974 -1128.50749621787 -0.005513538641 -1128.50778817892 -0.000291961052 -1128.50781755602 -0.000029377103 -1128.50783251413 -0.000014958112 -1128.50784251337 -0.000009999239 -1128.50785777314 -0.000015259766 -1128.50793894746 -0.000081174325 -1128.50796767306 -0.000028725599 -1128.50796758614 0.000000086919 -1128.50796768707 -0.000000100932 -1128.50796769149 -0.000000004419 -1128.50796769169 -0.000000000194 -1128.50796769178 -0.000000000096 -1128.50796769175 0.000000000036 -1128.50796769 20 1.124047344036e+03 -7.154882794373e+03 2.638330403666e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 299534 IEndB= 299534 NGot= 939524096 MDV= 939333923 LenX= 939333923 LenY= 939241066 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 5.01215232e-01 -3.15510032e-01 4.78556702e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.000756760 0.007182593 0.015873109 0.009447666 -0.026117878 -0.062527274 -0.004367670 0.022918080 -0.002733686 0.001585949 -0.010081213 0.000644339 -0.004437194 -0.001443225 -0.001714177 0.010631776 -0.000779895 -0.000120486 0.018601253 0.003024535 0.001149864 -0.006616332 -0.007554492 -0.000312635 -0.007455594 0.009754088 0.000006724 -0.008196156 -0.021771733 0.003711347 -0.005626302 -0.002227988 0.000507292 0.009698467 0.002064186 -0.000129220 0.004891422 -0.001923260 -0.000096064 -0.006172820 -0.007559024 -0.000629634 -0.012938097 0.003015921 -0.000465268 -0.004097691 0.008357013 0.000260033 -0.001886900 0.010415436 0.000732109 -0.001248088 -0.010550526 -0.000533390 -0.007279936 0.007825707 0.000125652 -0.010001317 -0.006536730 -0.000585571 -0.000046837 0.007318515 0.004416803 -0.000924141 -0.005932444 -0.002284982 0.004676488 0.006647993 0.006015514 0.002895007 -0.008346920 -0.006091207 -0.004456511 0.026136893 0.048701352 0.011113449 -0.001943252 0.000418581 0.008126379 0.019818675 0.003566622 0.003641970 -0.013293894 0.000378834 -0.000026458 0.001184345 0.000462915 0.004539366 -0.004305583 -0.000056236 -0.001709151 0.002529655 0.000176280 -0.001425367 -0.002337297 -0.000138386 0.000759955 0.004876761 0.000363324 0.000020218 -0.004681817 -0.000185837 -0.004462058 0.002434567 0.000017757 -0.003971068 -0.001466681 -0.000168254 -0.001204710 0.000908318 0.002340739 -0.003420423 -0.002097404 -0.003897144 0.002648441 0.002335815 0.003045273 0.001977548 -0.003023335 -0.002767292 0.004947623 -0.000872635 0.000080573 -0.000964112 -0.003609797 -0.001834654 0.000306308 0.000264443 -0.003212398 0.001668889 -0.000556517 -0.002511244 0.062527274 0.009706097 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1128.52049713307 -1128.52051885219 -0.000021719116 -1128.52051881923 0.000000032959 -1128.52051891135 -0.000000092115 -1128.52051893455 -0.000000023206 -1128.52051893656 -0.000000002011 -1128.52051893665 -0.000000000087 -1128.52051893658 0.000000000069 -1128.52051893662 -0.000000000036 -1128.52051894 9 1.122879346813e+03 -7.109009627287e+03 2.616035192857e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 299534 IEndB= 299534 NGot= 939524096 MDV= 939333923 LenX= 939333923 LenY= 939241066 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 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 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 V V V V V V V V V V V V V V V V -18.814481 -18.769947 -14.054255 -10.038070 -9.957154 -9.949583 -9.943894 -9.931020 -9.925210 -9.921109 -9.918399 -9.916532 -9.915391 -9.914916 -9.914290 -9.912954 -9.912281 -9.912005 -9.911525 -9.910827 -9.910262 -9.907499 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0.181853 0.194381 0.200051 0.202324 0.207010 0.208276 0.211970 0.218546 0.223915 0.233160 0.235792 0.238901 0.244378 0.248104 0.253407 0.255037 0.261935 0.262980 0.266454 0.275017 0.276908 0.284596 0.286083 0.292563 0.295549 0.305894 0.307939 0.317746 0.321208 0.322544 0.325576 0.329530 0.332148 0.342384 0.346688 0.351322 0.355856 0.358776 0.363122 0.365122 0.368869 0.371612 0.374698 0.376294 0.378389 0.381896 0.383701 0.385986 0.391358 0.392699 0.398669 0.402967 0.416171 0.418017 0.420818 0.421585 0.423890 0.432993 0.438339 0.441965 0.457376 0.468654 0.471844 0.473070 0.475706 0.481517 0.493861 0.507389 0.507975 0.513652 0.519257 0.526636 0.550744 0.556226 0.561667 0.564359 0.570969 0.583373 0.589925 0.593023 0.611192 0.614394 0.620713 0.621218 0.623891 0.634288 0.644569 0.648183 0.649801 0.662803 0.674048 0.681286 0.692462 0.695916 0.707981 0.716921 0.743742 0.762719 0.795889 0.800167 0.805223 0.833850 0.835469 0.857330 0.866498 0.874001 0.892831 0.894110 0.909837 0.913626 0.935162 0.939998 0.948404 0.958812 0.971843 0.982586 0.990519 0.995483 0.998548 1.009875 1.021429 1.028535 1.045713 1.048765 1.069313 1.079686 1.088852 1.110573 1.119878 1.134200 1.149663 1.162677 1.164970 1.183684 1.193406 1.221183 1.234296 1.239773 1.259994 1.276510 1.288298 1.296336 1.314629 1.317435 1.330199 1.352040 1.412413 1.460544 1.485341 1.508893 1.519176 1.665525 1.785126 22.257525 22.367719 22.411991 22.463893 22.495604 22.519572 22.548221 22.570280 22.591942 22.596941 22.605353 22.625753 22.635510 22.668113 22.677492 22.686638 22.701191 22.744515 22.750499 22.763046 22.777182 22.796163 22.803935 22.837659 31.512711 41.521424 41.551713 29.115330 29.116606 22.044588 15.958163 15.954194 15.953300 15.951855 15.953920 15.952724 15.953564 15.953122 15.953465 15.954443 15.954834 15.955784 15.955500 15.953990 15.956181 15.950970 15.954262 15.955578 15.954737 15.954586 15.955026 15.953827 15.955661 15.953654 2.506999 2.780922 1.867913 1.493588 1.505775 1.505457 1.643474 1.645016 1.581955 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1.629784 1.815805 1.678031 1.388123 1.581374 1.550058 1.525458 1.471510 1.663058 1.559452 1.804719 1.642135 2.084361 1.785392 1.776636 1.676211 1.654443 1.613831 1.604124 1.672779 2.159981 1.825697 1.606111 1.997599 1.955451 1.610184 1.635421 1.962559 1.749301 2.043302 1.802272 2.015659 1.785065 2.011681 1.988732 1.669950 2.258509 2.215945 1.844130 1.862183 2.187160 2.417501 2.014461 2.605632 2.139684 1.851207 1.956146 1.895701 2.391492 2.200915 2.366281 2.280878 2.309369 2.155463 2.066334 1.956384 1.980820 3.164111 2.448368 2.212586 2.898445 2.413732 2.327386 2.425736 2.398535 2.226368 2.534241 2.118702 2.388329 2.873993 2.580242 2.916892 2.883874 2.492887 2.308848 2.491142 2.450337 2.447125 2.363807 2.501411 2.782115 2.814908 2.689542 2.878359 2.823061 2.779094 2.568640 2.837154 2.840705 2.912726 2.904840 2.756094 2.967265 2.903158 2.854467 2.785615 2.740381 2.847883 2.902273 2.870434 2.634521 2.702435 2.703268 2.736645 2.710708 2.669305 2.667327 2.775869 3.021347 2.626552 2.584906 2.795602 3.047025 2.954546 2.935422 3.025909 2.917850 2.846004 3.135960 3.112423 2.881388 2.846883 2.903488 2.870512 2.967648 3.424674 3.261539 3.103757 5.103276 5.388715 57.410995 57.406235 57.407099 57.405696 57.409072 57.415508 57.405768 57.401813 57.404101 57.400998 57.388225 57.409954 57.410397 57.402284 57.397598 57.406008 57.402014 57.399349 57.399867 57.396675 57.383111 57.389790 57.385265 57.384716 80.071907 105.844541 105.842195 1.122879346813D+03 PT26787.500S 2018-04-25T09:31:46.000+02:00 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 O O N C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.293582 -0.153125 -0.450003 -0.196116 -0.186963 0.383666 0.539147 0.209816 0.225643 0.139714 0.164609 -0.442446 -0.492305 -0.404893 0.339008 -0.376946 -0.269350 -0.262105 -0.284968 -0.281979 -0.403211 -0.431912 -0.238527 -0.235147 0.256796 -0.246258 -0.786109 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0.80017 0.80522 0.83385 0.83547 0.85733 0.86650 0.87400 0.89283 0.89411 0.90984 0.91363 0.93516 0.94000 0.94840 0.95881 0.97184 0.98259 0.99052 0.99548 0.99855 1.00987 1.02143 1.02854 1.04571 1.04876 1.06931 1.07969 1.08885 1.11057 1.11988 1.13420 1.14966 1.16268 1.16497 1.18368 1.19341 1.22118 1.23430 1.23977 1.25999 1.27651 1.28830 1.29634 1.31463 1.31743 1.33020 1.35204 1.41241 1.46054 1.48534 1.50889 1.51918 1.66552 1.78513 22.25752 22.36772 22.41199 22.46389 22.49560 22.51957 22.54822 22.57028 22.59194 22.59694 22.60535 22.62575 22.63551 22.66811 22.67749 22.68664 22.70119 22.74451 22.75050 22.76305 22.77718 22.79616 22.80394 22.83766 31.51271 41.52142 41.55171 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 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1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S 1.13236 0.85931 0.94531 0.91042 1.21520 1.06906 1.14574 0.40968 0.28066 0.33394 1.13256 0.85911 0.98157 0.85134 1.06669 1.21353 1.09109 0.37685 0.36699 0.24535 1.15911 0.83112 0.82240 0.75415 0.97675 0.99724 1.15016 0.14796 0.17305 0.45312 1.17422 0.81375 0.74253 0.46759 0.91017 0.91053 0.82879 -0.07769 0.14100 0.24213 1.17424 0.81376 0.75014 0.36484 0.84928 0.91656 0.84746 -0.05965 0.29872 0.21680 1.17432 0.81373 0.74970 0.48872 0.90700 0.92427 0.78145 -0.32660 -0.10342 0.20388 1.17429 0.81376 0.74794 0.47085 0.90803 0.92342 0.79472 -0.37748 -0.16660 0.20743 1.17432 0.81375 0.74692 0.48483 0.91884 0.90291 0.78557 -0.19201 -0.05787 0.22137 1.17433 0.81374 0.74816 0.50168 0.91602 0.90704 0.78115 -0.18345 -0.10115 0.21723 1.17425 0.81386 0.74475 0.37314 0.89925 0.77440 0.90738 -0.01094 -0.01493 0.21098 1.17427 0.81384 0.75305 0.36484 0.89261 0.85158 0.85677 -0.10604 -0.02626 0.23390 1.17435 0.81395 0.75018 0.56587 0.94940 0.91160 0.76213 0.19169 0.07560 0.24483 1.17434 0.81400 0.74818 0.54794 0.93439 0.91230 0.77882 0.22974 0.07418 0.26186 1.17435 0.81397 0.74900 0.56648 0.93245 0.92506 0.76235 0.15510 0.07870 0.24925 1.17433 0.81384 0.75202 0.45659 0.89865 0.88582 0.82822 -0.10392 -0.07609 0.03275 1.17436 0.81397 0.75023 0.55723 0.93168 0.92899 0.75851 0.14130 0.07964 0.24496 1.17440 0.81409 0.75284 0.54062 0.91487 0.93756 0.75472 -0.03460 0.16220 0.24702 1.17440 0.81412 0.75319 0.54025 0.91353 0.93853 0.75522 -0.02557 0.15461 0.24174 1.17440 0.81410 0.75188 0.54159 0.92737 0.92102 0.76094 0.08787 0.04758 0.24610 1.17439 0.81411 0.75238 0.53578 0.93006 0.91782 0.76136 0.11024 0.02714 0.24746 1.17437 0.81398 0.75114 0.57216 0.91713 0.88717 0.81030 0.03513 0.22109 0.21479 1.17436 0.81402 0.74852 0.55464 0.92304 0.87334 0.81993 0.11486 0.17974 0.21160 1.17441 0.81411 0.75422 0.52965 0.92259 0.87520 0.80679 0.05355 0.10307 0.20072 1.17441 0.81412 0.75424 0.53532 0.91272 0.88403 0.80723 0.00395 0.16075 0.19279 1.17473 0.81399 0.81308 0.24534 0.74304 0.86123 0.80494 0.13871 0.08579 0.06452 1.17442 0.81416 0.75466 0.53654 0.93462 0.86581 0.80177 0.14477 0.06056 0.16017 1.17417 0.81432 0.72736 0.71701 0.92303 0.87080 0.95265 0.19912 0.15448 0.21954 0.49354 0.18288 0.51665 0.22160 0.51955 0.25851 0.52027 0.25189 0.51970 0.25256 0.51654 0.25558 0.51641 0.25262 0.51646 0.25682 0.51610 0.25482 0.51454 0.22193 0.51724 0.25938 0.51616 0.25686 0.51614 0.25680 0.51567 0.25299 0.50372 0.24681 0.50498 0.24370 0.50170 0.24548 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 O O N C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.301664 -0.185075 -0.465048 -0.153015 -0.172147 0.386946 0.503618 0.201368 0.225250 0.127871 0.191443 -0.439593 -0.475750 -0.406706 0.337796 -0.380849 -0.263721 -0.260021 -0.272840 -0.270742 -0.397257 -0.414047 -0.234308 -0.239561 0.254631 -0.247460 -0.752491 0.323573 0.261754 0.221931 0.227839 0.227733 0.227876 0.230975 0.226715 0.229082 0.263535 0.223378 0.226972 0.227058 0.231342 0.249468 0.251316 0.252821 0.00000 4.89521075e-01 -3.75673814e-01 5.16648022e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2442 -0.9549 1.3132 2.0456 -130.6406 -126.6626 -169.6589 1.8286 4.2826 7.0706 11.6801 15.6581 -27.3382 1.8286 4.2826 7.0706 -1.6970 8.9643 11.0882 11.4040 -3.2493 11.8158 1.8083 -8.0555 -10.9035 13.5776 -8414.2050 -3847.5474 -504.6919 -58.4003 112.6444 66.3073 25.9787 26.4063 -15.2226 -2052.2851 -1831.5389 -881.3397 95.4470 -45.6070 -15.6294 0 -1128.5205189 4.085E-9 7.069E-6 8.6838487,11.6414369,-20.3252857,1.3595458,3.1839853,5.2568285 C01 [X(C24H17N1O2)] 0.4895211 -0.3756738 0.516648 @ -0.000018601 -0.000008681 -0.000002272 0.000004548 0.000020067 0.000008510 -0.000012737 -0.000013974 0.000021248 -0.000002031 0.000006850 -0.000012872 0.000025262 0.000001702 0.000000499 -0.000003052 -0.000006528 -0.000000326 -0.000018658 0.000001377 0.000005825 0.000003747 0.000008461 -0.000000033 0.000006779 -0.000009767 -0.000000750 0.000013713 0.000005319 0.000005289 0.000002028 0.000004095 -0.000009661 0.000001723 0.000000495 0.000005436 0.000008707 -0.000001179 -0.000003030 -0.000001806 -0.000000867 0.000002940 -0.000008438 -0.000007499 -0.000003269 -0.000005506 0.000001509 -0.000001769 0.000001709 -0.000000850 0.000001665 -0.000001057 -0.000001004 -0.000003320 -0.000002999 -0.000001708 0.000002952 0.000002998 0.000002432 -0.000000755 0.000001223 -0.000005814 0.000001316 -0.000001214 0.000012030 -0.000000544 0.000000578 -0.000000568 -0.000003171 -0.000004285 -0.000000840 -0.000005106 -0.000008442 -0.000020311 0.000007320 0.000003817 0.000002723 0.000003649 -0.000022715 0.000018591 0.000011906 -0.000003357 0.000002349 -0.000015890 0.000003331 -0.000000173 0.000000890 -0.000001266 0.000000271 -0.000003412 0.000000805 -0.000002659 0.000001504 0.000000477 0.000000169 -0.000000605 -0.000000822 -0.000000481 0.000005009 -0.000001110 0.000000234 -0.000003290 0.000001223 0.000000731 0.000002855 0.000000255 -0.000001518 -0.000002263 0.000004009 -0.000000659 0.000001462 0.000005067 -0.000005724 -0.000000035 -0.000001082 0.000000228 0.000000343 0.000000234 0.000001802 -0.000004887 -0.000000746 -0.000000969 -0.000003377 0.000007981 -0.000002539 -0.000007572 0.000009955 0.000001300 -0.000000884 0.000009754 0.000001577 -0.000001525 334.26229999999975 AuxInfo=1/0/N:27,26,23,24,19,20,17,18,21,22,14,16,12,13,25,15,8,9,6,7,4,11,5,10,3,2,1/E:(3,4)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,26.1/rA:44OO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s5;s6;s7s8;s1s4;s3s10;s6;s7;s8;s11;s9;s12;s13;s14s17;s16s18;s15;s15;s21;s22;s1s2;s23s24;s25;s3;s12;s13;s14;s16;s17;s18;s19;s20;s21;s22;s23;s24;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000282069 EM64L-G09RevD.01 25-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C24H17NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 334.26229999999975 0 1 AuxInfo=1/0/N:27,26,23,24,19,20,17,18,21,22,14,16,12,13,25,15,8,9,6,7,4,11,5,10,3,2,1/E:(3,4)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,26.1/rA:44OO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s5;s6;s7s8;s1s4;s3s10;s6;s7;s8;s11;s9;s12;s13;s14s17;s16s18;s15;s15;s21;s22;s1s2;s23s24;s25;s3;s12;s13;s14;s16;s17;s18;s19;s20;s21;s22;s23;s24;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23487.inp" -scrdir="/scratch/" chk=000282069-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 000282069 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000049 0.000014 0.012820 0.002880 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.406554e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2241.5745870519 304 716 304 92 92 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 44 44 44 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 0 334.26229999999975 AuxInfo=1/0/N:27,26,23,24,19,20,17,18,21,22,14,16,12,13,25,15,8,9,6,7,4,11,5,10,3,2,1/E:(3,4)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,26.1/rA:44OO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s5;s6;s7s8;s1s4;s3s10;s6;s7;s8;s11;s9;s12;s13;s14s17;s16s18;s15;s15;s21;s22;s1s2;s23s24;s25;s3;s12;s13;s14;s16;s17;s18;s19;s20;s21;s22;s23;s24;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.354634 0.000000 3.620055 4.295875 0.000000 2.545049 3.618334 2.275200 0.000000 3.660253 4.446074 1.393402 1.418599 0.000000 3.278416 4.288027 3.645912 1.449915 2.485445 0.000000 4.994813 5.659086 2.550618 2.517203 1.438710 2.940601 0.000000 4.693784 5.510168 4.222131 2.484904 2.846561 1.444401 2.533553 0.000000 5.402018 6.101531 3.799236 2.883384 2.460185 2.537352 1.443916 1.476885 0.000000 1.419849 2.785762 2.246203 1.436053 2.279960 2.655525 3.669157 3.888469 4.284484 0.000000 2.502035 3.353592 1.403633 2.322258 2.297157 3.754967 3.698802 4.737582 4.717376 1.407774 0.000000 3.196331 4.272214 4.787016 2.515511 3.801018 1.426606 4.366982 2.482877 3.837887 3.205755 4.546322 0.000000 6.173065 6.702128 3.077611 3.825980 2.514515 4.367839 1.427244 3.839638 2.488592 4.778642 4.443795 5.794170 0.000000 5.674357 6.443279 5.645629 3.778071 4.274013 2.458725 3.846188 1.427757 2.536443 5.102320 6.085614 2.816658 5.024688 0.000000 3.183852 3.754030 2.515450 3.765975 3.692016 5.174082 5.028847 6.202549 6.144181 2.620584 1.466243 5.823588 5.554685 7.541036 0.000000 6.826997 7.437913 4.995184 4.309914 3.753353 3.853605 2.452332 2.544175 1.427038 5.703540 6.047889 5.026712 2.816696 2.989907 7.437030 0.000000 4.529139 5.434935 6.064107 3.796914 4.947075 2.461800 5.219671 2.865613 4.342428 4.604758 5.929743 1.401482 6.614237 2.445415 7.223991 5.248714 0.000000 7.432079 7.919916 4.475985 4.977064 3.790077 5.224463 2.459869 4.349020 2.872226 6.069597 5.831739 6.616646 1.400535 5.250349 6.954363 2.448407 7.214363 0.000000 5.619962 6.421314 6.424011 4.290332 5.136086 2.840619 5.006680 2.473170 3.828190 5.397479 6.587428 2.440336 6.286911 1.402820 7.983644 4.392698 1.420706 6.621564 0.000000 7.711870 8.241526 5.273672 5.168903 4.271926 5.012027 2.833818 3.834819 2.474717 6.456546 6.516148 6.288198 2.438147 4.393300 7.788428 1.403407 6.619976 1.421563 5.796077 0.000000 3.151651 4.026913 3.760119 4.529182 4.773423 5.808445 6.166106 7.000200 7.154054 3.178887 2.511057 6.171834 6.811152 8.245838 1.424600 8.502523 7.552354 8.207149 8.491308 8.965312 0.000000 4.519200 4.596173 3.005900 4.774773 4.355908 6.214380 5.502881 7.076925 6.776475 3.833924 2.516042 7.009763 5.703237 8.466114 1.424654 7.945632 8.396372 7.056822 9.046190 8.074873 2.447563 0.000000 4.449938 5.017660 4.939779 5.921822 6.074124 7.213462 7.432402 8.396882 8.494055 4.573570 3.803749 7.547484 7.943777 9.652321 2.461714 9.816004 8.919261 9.336685 9.889043 10.193111 1.409374 2.820243 0.000000 5.505528 5.491113 4.395099 6.113398 5.753589 7.545665 6.893723 8.462388 8.180047 5.052709 3.809306 8.248158 7.018576 9.842497 2.464802 9.339157 9.645640 8.344970 10.370661 9.420813 2.824656 1.410290 2.442691 0.000000 1.434299 1.240266 4.418861 3.464573 4.523804 4.066976 5.820697 5.445165 6.194930 2.444670 3.285034 3.816053 6.969193 6.328501 3.691766 7.591579 5.014494 8.214385 6.162220 8.484889 3.624003 4.820134 4.696789 5.674905 0.000000 5.485144 5.679238 5.204928 6.605014 6.494625 7.986627 7.754947 9.054660 8.954736 5.360287 4.319383 8.490597 8.042556 10.382988 2.853286 10.198558 9.885985 9.406400 10.757252 10.405643 2.452544 2.450047 1.415235 1.414380 5.629817 0.000000 2.398278 2.472619 5.814020 4.743220 5.910096 5.130287 7.199353 6.545694 7.461830 3.729213 4.589930 4.515623 8.395882 7.245872 4.774694 8.853677 5.509150 9.628940 6.820857 9.830443 4.287851 5.934996 5.125140 6.568484 1.510521 6.223871 0.000000 4.553073 5.106693 1.017580 3.255841 2.150001 4.570703 2.895881 4.971712 4.295903 3.222939 2.143354 5.770209 2.929107 6.397312 2.785539 5.309188 7.015956 4.295213 7.283327 5.320982 4.109498 2.819532 5.097542 4.130732 5.305903 5.115197 6.691494 0.000000 2.434130 3.680823 4.860441 2.733417 4.143608 2.174856 4.993248 3.466457 4.708990 2.895315 4.302563 1.093264 6.401671 3.909768 5.402262 5.985709 2.168489 7.365440 3.435022 7.183101 5.536309 6.675706 6.860183 7.810049 2.994039 7.897693 3.497423 5.873393 0.000000 6.262181 6.728248 2.791572 4.180212 2.764589 5.009407 2.192295 4.723055 3.482755 4.842540 4.191828 6.418826 1.096807 5.995230 5.071592 3.913464 7.379115 2.158323 7.195313 3.429238 6.381680 4.997915 7.388304 6.233824 7.033008 7.333519 8.477632 2.297807 6.884946 0.000000 6.718624 7.415436 6.320258 4.669258 4.926954 3.458432 4.202638 2.190146 2.767465 6.051322 6.924574 3.910038 5.160227 1.093753 8.390368 2.655355 3.425324 5.087798 2.148140 3.996946 9.175500 9.226949 10.576671 10.622637 7.371874 11.243091 8.324956 6.967664 5.003153 6.211049 0.000000 7.389131 8.003308 5.951536 4.963093 4.641705 4.212062 3.451904 2.776782 2.187058 6.394518 6.903860 5.163378 3.909816 2.657384 8.330234 1.093499 5.087159 3.428047 3.997356 2.149205 9.328724 8.919271 10.675863 10.321324 8.116899 11.132770 9.289140 6.341189 6.205488 5.006479 1.960022 0.000000 4.930868 5.799933 6.956366 4.682933 5.924012 3.454085 6.289439 3.961093 5.437882 5.282525 6.663806 2.170028 7.693292 3.437272 7.862910 6.319321 1.095502 8.309771 2.186256 7.699554 8.031593 9.094688 9.349905 10.278693 5.274944 10.400691 5.475251 7.935223 2.503113 8.432003 4.324742 6.094555 0.000000 8.340883 8.766234 5.153827 5.951684 4.680793 6.293531 3.453063 5.444200 3.967393 6.948473 6.549429 7.695309 2.169834 6.320923 7.538648 3.440016 8.309526 1.095181 7.701006 2.187667 8.829442 7.463599 9.866794 8.667357 9.109043 9.803039 10.547489 4.779368 8.417407 2.486273 6.095366 4.327379 9.404922 0.000000 6.629156 7.372593 7.507425 5.385730 6.202708 3.936057 5.974482 3.460415 4.703121 6.478109 7.681489 3.433154 7.190143 2.167826 9.072610 5.029683 2.186163 7.382912 1.095445 6.414229 9.551265 10.139440 10.944076 11.462201 7.110597 11.835134 7.658251 8.351561 4.341814 8.145451 2.465676 4.425652 2.519493 8.436548 0.000000 8.781027 9.278295 6.352638 6.236065 5.367028 5.980970 3.929016 4.711013 3.461134 7.542663 7.608504 7.192304 3.430229 5.031845 8.868056 2.168170 7.382355 2.185200 6.415439 1.095202 10.052707 9.111635 11.270390 10.440950 9.539958 11.454567 10.873630 6.350687 8.135019 4.331921 4.427149 2.467188 8.436100 2.519094 6.892655 0.000000 2.527790 3.909916 4.047236 4.274725 4.800013 5.390259 6.209847 6.672354 7.022894 2.905176 2.722036 5.552919 7.033028 7.816318 2.179227 8.409345 6.888078 8.404128 7.918161 9.016670 1.094684 3.439190 2.176300 3.919056 3.190417 3.444128 3.641209 4.586780 4.822480 6.754409 8.795452 9.147913 7.276700 9.120481 8.944677 10.105517 0.000000 4.996734 4.859525 2.738808 4.738214 4.059041 6.151645 5.011295 6.829827 6.346312 4.079939 2.746355 7.105654 5.022009 8.236506 2.190027 7.404994 8.449478 6.317607 8.950167 7.404127 3.446512 1.097167 3.916441 2.168138 5.276113 3.437154 6.543058 2.325418 6.924233 4.246860 8.905810 8.414444 9.233875 6.647744 10.035113 8.403945 4.352875 0.000000 4.881869 5.572821 5.885086 6.640065 6.936223 7.841774 8.317517 9.092861 9.304538 5.253558 4.679851 8.015876 8.900834 10.283307 3.450684 10.652990 9.344051 10.292055 10.403093 11.097623 2.170663 3.916072 1.095849 3.437098 5.088834 2.179473 5.204091 6.103657 7.231054 8.386790 11.245982 11.470222 9.669079 10.851972 11.427512 12.179178 2.500787 5.012265 0.000000 6.516690 6.305949 5.059180 6.939863 6.431402 8.376736 7.447256 9.198405 8.789404 5.980770 4.686553 9.158123 7.391496 10.596795 3.453578 9.861190 10.545819 8.647514 11.202986 9.810315 3.920316 2.172445 3.437796 1.095704 6.620259 2.179731 7.548163 4.627156 8.774849 6.512215 11.320953 10.877397 11.216802 8.847938 12.294446 10.785996 5.014747 2.487730 4.345794 0.000000 6.485986 6.599096 6.276060 7.697672 7.580650 9.073046 8.822990 10.149737 10.040171 6.438221 5.414732 9.542972 9.055274 11.475457 3.948649 11.270952 10.933422 10.402448 11.831997 11.440578 3.445148 3.443011 2.183903 2.182323 6.553776 1.095363 7.012534 6.128521 8.912714 8.299497 12.338301 12.214977 11.414387 10.747347 12.906040 12.478635 4.349236 4.339971 2.515093 2.514685 0.000000 2.563562 3.244691 6.164689 4.770595 6.068460 4.902093 7.280956 6.306212 7.371769 3.947086 5.016970 4.044839 8.564409 6.849447 5.390268 8.737577 4.885164 9.737257 6.265859 9.811263 4.884982 6.662042 5.813910 7.372127 2.162510 7.010145 1.102483 7.099516 2.965970 8.754743 7.940494 9.075130 4.708997 10.707447 7.033714 10.828266 4.061577 7.257313 5.828661 8.390691 7.821331 0.000000 3.343392 2.651552 6.556921 5.492091 6.635119 5.794346 7.875907 7.152329 8.091168 4.564870 5.380940 5.125258 9.062133 7.770894 5.520970 9.447369 5.987722 10.265361 7.282173 10.435981 5.098719 6.544013 5.807486 7.114324 2.147926 6.792023 1.099419 7.417732 4.168390 9.154381 8.828944 9.843157 5.866987 11.180611 8.053738 11.458869 4.581428 7.095780 5.873870 8.022831 7.513940 1.808252 0.000000 2.749002 3.097980 6.024360 5.269589 6.328859 5.840970 7.695626 7.278992 8.100400 4.063091 4.684915 5.329129 8.814502 8.069687 4.561097 9.517663 6.389283 10.108621 7.702210 10.422249 3.776692 5.698897 4.400493 6.132352 2.147528 5.576979 1.105163 6.817866 4.292139 8.783113 9.151174 10.022680 6.370305 10.979587 8.566457 11.489176 3.108565 6.457574 4.308792 7.134739 6.275083 1.779220 1.795628 0.000000 C24H17NO2 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 0 334.26229999999975 AuxInfo=1/0/N:27,26,23,24,19,20,17,18,21,22,14,16,12,13,25,15,8,9,6,7,4,11,5,10,3,2,1/E:(3,4)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,26.1/rA:44OO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s5;s6;s7s8;s1s4;s3s10;s6;s7;s8;s11;s9;s12;s13;s14s17;s16s18;s15;s15;s21;s22;s1s2;s23s24;s25;s3;s12;s13;s14;s16;s17;s18;s19;s20;s21;s22;s23;s24;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2969236 0.1384421 0.0987891 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= 19306 NPrTT= 100299 LenC2= 16327 LenP2D= 50848. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 6.91D-05 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 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= 291 291 292 293 293 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1128.12860671333 -1128.10556185847 0.023044854865 -1128.32660593449 -0.221044076025 -1127.86427605892 0.462329875568 -1128.48317245818 -0.618896399259 -1128.51257069499 -0.029398236811 -1128.52011430276 -0.007543607768 -1128.52046410742 -0.000349804657 -1128.52048511250 -0.000021005085 -1128.52049889618 -0.000013783679 -1128.52050737774 -0.000008481559 -1128.52051899592 -0.000011618177 -1128.52047691625 0.000042079664 -1128.52050587799 -0.000028961733 -1128.52050557808 0.000000299911 -1128.52050590714 -0.000000329061 -1128.52050591395 -0.000000006817 -1128.52050591427 -0.000000000313 -1128.52050591438 -0.000000000115 -1128.52050591438 0.000000000004 -1128.52050591 20 1.122879464127e+03 -7.109009948089e+03 2.616035390996e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 300034 IEndB= 300034 NGot= 939524096 MDV= 939333423 LenX= 939333423 LenY= 939240566 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 939523348 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 730000000 NMat= 135 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 135 NMatS0= 135 NMatT0= 0 NMatD0= 135 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.95D-14 1.00D-09 XBig12= 1.32D+03 2.82D+01. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.95D-14 1.00D-09 XBig12= 1.88D+02 2.46D+00. 132 vectors produced by pass 2 Test12= 1.95D-14 1.00D-09 XBig12= 1.13D+00 7.36D-02. 132 vectors produced by pass 3 Test12= 1.95D-14 1.00D-09 XBig12= 5.75D-04 1.17D-03. 111 vectors produced by pass 4 Test12= 1.95D-14 1.00D-09 XBig12= 1.55D-07 2.32D-05. 20 vectors produced by pass 5 Test12= 1.95D-14 1.00D-09 XBig12= 1.77D-11 2.36D-07. 3 vectors produced by pass 6 Test12= 1.95D-14 1.00D-09 XBig12= 6.80D-15 6.83D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 662 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 310.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 456.708 7.724 343.452 10.077 -25.597 130.411 845.546 12.100 717.900 29.174 -87.137 245.080 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8150.700S 2018-04-25T10:05:58.000+02:00 -18.81448 -18.76995 -14.05425 -10.03807 -9.95715 -9.94958 -9.94389 -9.93102 -9.92521 -9.92111 -9.91840 -9.91653 -9.91539 -9.91492 -9.91429 -9.91295 -9.91228 -9.91200 -9.91152 -9.91082 -9.91026 -9.90750 -9.90708 -9.90272 -9.90255 -9.90197 -9.89905 -1.01441 -0.94631 -0.91176 -0.80004 -0.78472 -0.77179 -0.73717 -0.72449 -0.70558 -0.69468 -0.69066 -0.68264 -0.67179 -0.65576 -0.64084 -0.58881 -0.57797 -0.56985 -0.56758 -0.55053 -0.54071 -0.52576 -0.50407 -0.49501 -0.47870 -0.46935 -0.45389 -0.44319 -0.44225 -0.43317 -0.42370 -0.41783 -0.41485 -0.40470 -0.39822 -0.39572 -0.38783 -0.38202 -0.38005 -0.37973 -0.37707 -0.37203 -0.36722 -0.36445 -0.34757 -0.33965 -0.33720 -0.32846 -0.32567 -0.32029 -0.31858 -0.31520 -0.30862 -0.29596 -0.29363 -0.26861 -0.26359 -0.25453 -0.25104 -0.23703 -0.23382 -0.23290 -0.20827 -0.19402 -0.17576 -0.07130 -0.06413 -0.05396 -0.05116 -0.04477 -0.02472 -0.00265 0.02184 0.03292 0.05372 0.06672 0.08972 0.09088 0.09415 0.09627 0.09985 0.10819 0.11776 0.12469 0.12620 0.13078 0.13232 0.13644 0.13670 0.14601 0.14967 0.15680 0.16447 0.16551 0.16884 0.17210 0.17719 0.18186 0.19439 0.20006 0.20233 0.20701 0.20828 0.21197 0.21856 0.22393 0.23317 0.23580 0.23890 0.24439 0.24811 0.25341 0.25504 0.26195 0.26299 0.26646 0.27502 0.27692 0.28461 0.28610 0.29257 0.29555 0.30590 0.30794 0.31775 0.32122 0.32255 0.32558 0.32954 0.33215 0.34239 0.34669 0.35132 0.35586 0.35878 0.36312 0.36512 0.36887 0.37161 0.37471 0.37629 0.37840 0.38190 0.38371 0.38599 0.39136 0.39271 0.39867 0.40298 0.41617 0.41802 0.42082 0.42159 0.42389 0.43300 0.43834 0.44197 0.45738 0.46865 0.47184 0.47307 0.47571 0.48151 0.49386 0.50739 0.50799 0.51366 0.51927 0.52664 0.55075 0.55623 0.56167 0.56436 0.57097 0.58338 0.58992 0.59302 0.61119 0.61439 0.62071 0.62122 0.62389 0.63429 0.64457 0.64818 0.64979 0.66280 0.67405 0.68128 0.69246 0.69592 0.70798 0.71692 0.74374 0.76272 0.79589 0.80017 0.80522 0.83385 0.83548 0.85733 0.86650 0.87400 0.89283 0.89411 0.90985 0.91363 0.93516 0.94000 0.94841 0.95882 0.97184 0.98259 0.99052 0.99549 0.99855 1.00988 1.02143 1.02853 1.04571 1.04876 1.06932 1.07969 1.08885 1.11057 1.11989 1.13421 1.14967 1.16270 1.16497 1.18368 1.19341 1.22118 1.23430 1.23978 1.26000 1.27652 1.28830 1.29634 1.31464 1.31744 1.33020 1.35204 1.41241 1.46055 1.48534 1.50889 1.51917 1.66552 1.78514 22.25753 22.36772 22.41199 22.46389 22.49561 22.51957 22.54822 22.57028 22.59194 22.59694 22.60535 22.62575 22.63551 22.66811 22.67749 22.68664 22.70119 22.74452 22.75050 22.76305 22.77718 22.79616 22.80394 22.83766 31.51271 41.52142 41.55172 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 O O N C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.301687 -0.185095 -0.465051 -0.152927 -0.172151 0.386971 0.503544 0.201476 0.225254 0.127864 0.191441 -0.439651 -0.475745 -0.406732 0.337857 -0.380872 -0.263730 -0.260033 -0.272852 -0.270745 -0.397307 -0.414043 -0.234325 -0.239563 0.254668 -0.247459 -0.752488 0.323580 0.261769 0.221926 0.227842 0.227731 0.227876 0.230980 0.226716 0.229084 0.263523 0.223379 0.226980 0.227060 0.231337 0.249465 0.251313 0.252819 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O O N C C C C C C C C C C C C C C C C C C C C C C C C -0.301687 -0.185095 -0.141470 -0.152927 -0.172151 0.386971 0.503544 0.201476 0.225254 0.127864 0.191441 -0.177882 -0.253819 -0.178891 0.337857 -0.153140 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