Gaussian 09 GINC-KIMIK2020 CBGUSER 000292207 EM64L-G09RevD.01 10-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 258.20939999999985 0 1 AuxInfo=1/0/N:21,9,17,8,10,14,16,18,20,4,5,6,7,15,3,11,13,19,12,2,1/E:(10,11)(12,13)/CRV:2.3,3.3,5.3,6.3,7.3,8.3,9.3,14.3,16.3,17.3,18.3,19.3/rA:44ONCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s2s4;s2s5;s3;s8;s9;s10;s11;s12;s11;s12;s13;s14s16;s13;s1s15;s18s19;s1;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s2;s9;s10;s14;s15;s16;s17;s18;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16970.inp" -scrdir="/scratch/" chk=000292207.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 000292207 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 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 2 3 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 18 19 20 21 21 21 19 21 6 7 33 4 5 8 22 6 23 24 7 25 26 27 28 29 30 9 31 32 10 34 11 35 12 14 13 15 16 18 17 36 19 37 17 38 39 20 40 20 41 42 43 44 1.3803 1.4465 1.4963 1.496 1.0264 1.5407 1.5416 1.5429 1.1169 1.5366 1.1084 1.1047 1.5374 1.104 1.1085 1.1113 1.1124 1.1124 1.1114 1.4978 1.1114 1.1089 1.338 1.0917 1.4729 1.0924 1.4452 1.377 1.4226 1.4213 1.432 1.4289 1.4251 1.0894 1.3844 1.0882 1.37 1.0886 1.0882 1.3737 1.0908 1.4248 1.0849 1.0983 1.0935 1.0935 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 6 6 7 4 4 4 5 5 8 3 3 3 6 6 23 3 3 3 7 7 25 2 2 2 4 4 27 2 2 2 5 5 29 3 3 3 9 9 31 8 8 10 9 9 11 10 10 12 11 11 13 12 12 16 11 11 17 12 12 19 13 13 17 14 14 16 13 13 20 1 1 15 18 18 19 1 1 1 42 42 43 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 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 21 21 21 21 7 33 33 5 8 22 8 22 22 6 23 24 23 24 24 7 25 26 25 26 26 4 27 28 27 28 28 5 29 30 29 30 30 9 31 32 31 32 32 10 34 34 11 35 35 12 14 14 13 15 15 16 18 18 17 36 36 19 37 37 17 38 38 16 39 39 20 40 40 15 20 20 19 41 41 42 43 44 43 44 44 118.1274 112.0835 109.0551 109.0416 109.1696 110.9993 108.8594 110.3592 108.6657 108.74 110.9105 109.7293 110.4592 109.3031 110.0765 106.2479 110.7478 110.7517 109.7623 109.7777 109.1538 106.5464 110.2284 112.9124 107.0866 109.8206 109.6153 107.0566 110.2468 107.1082 112.9347 109.6046 109.7585 107.0682 112.041 109.646 109.7649 108.5465 111.419 105.179 123.346 115.1274 121.5166 123.1893 122.1936 114.6171 119.6354 120.503 119.8526 118.7088 122.1319 119.1579 119.6928 119.415 120.8921 121.0026 120.4764 118.5188 119.4869 120.5831 119.9283 120.4106 118.6224 120.967 120.3301 118.585 121.0847 121.3041 118.5021 120.1938 113.4034 124.462 122.1346 118.4985 120.888 120.6134 101.6815 110.4463 110.4271 110.8786 110.8771 112.0724 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D119 D120 21 21 19 19 19 7 7 7 33 33 33 6 6 6 33 33 33 5 5 5 8 8 8 22 22 22 4 4 4 8 8 8 22 22 22 4 4 4 5 5 5 22 22 22 3 3 3 23 23 23 24 24 24 3 3 3 25 25 25 26 26 26 3 3 31 31 32 32 8 8 34 34 9 9 35 35 10 10 14 14 10 10 12 12 11 11 15 15 11 11 13 13 12 12 18 18 12 12 16 16 11 11 36 36 12 12 37 37 13 13 38 38 13 13 40 40 1 1 15 15 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 19 19 21 21 21 6 6 6 6 6 6 7 7 7 7 7 7 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 17 17 17 17 19 19 19 19 17 17 17 17 20 20 20 20 20 20 20 20 15 20 42 43 44 4 27 28 4 27 28 5 29 30 5 29 30 6 23 24 6 23 24 6 23 24 7 25 26 7 25 26 7 25 26 9 31 32 9 31 32 9 31 32 2 27 28 2 27 28 2 27 28 2 29 30 2 29 30 2 29 30 10 34 10 34 10 34 11 35 11 35 12 14 12 14 13 15 13 15 17 36 17 36 16 18 16 18 19 37 19 37 17 38 17 38 20 40 20 40 16 39 16 39 1 20 1 20 14 39 14 39 19 41 19 41 18 41 18 41 -179.6704 0.2928 179.8291 62.0879 -62.4398 58.0033 -65.2313 177.1834 178.8427 55.6081 -61.9772 -58.1467 -177.3372 65.0368 -178.9939 61.8156 -55.8104 56.4036 -64.4578 178.7312 178.2722 57.4108 -59.4002 -62.0733 177.0653 60.2543 -56.4403 -178.4779 64.1517 -178.6946 59.2678 -58.1026 62.1576 -59.88 -177.2504 67.3371 -172.0726 -57.0041 -171.4913 -50.9011 64.1674 -52.3887 68.2016 -176.7299 -57.0804 67.9393 -174.7094 64.0325 -170.9478 -53.5965 -179.6303 -54.6107 62.7406 57.2634 174.9234 -67.7539 179.8694 -62.4706 54.8521 -63.6896 53.9704 171.2931 -134.3534 46.7829 104.4205 -74.4432 -10.9378 170.1985 -179.3079 0.7527 -0.5146 179.546 126.2921 -54.7995 -53.7643 125.1441 178.3332 -2.1035 -0.5824 178.9809 -178.4845 0.9684 0.4216 179.8745 0.3255 -179.8006 -179.251 0.6229 179.8464 -0.6252 -0.5923 178.9361 0.0965 -179.9448 -179.7755 0.1832 -0.2528 179.7682 179.6196 -0.3594 0.0088 179.8451 -179.4546 0.3817 -179.8442 0.1917 0.6242 -179.3399 -0.2711 179.8968 179.7712 -0.061 -0.1501 179.9232 179.8286 -0.0981 -179.7762 0.1508 0.1839 -179.8892 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 258 264 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= 14878 NPrTT= 75201 LenC2= 12136 LenP2D= 38073. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 3.58D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 258 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00179 0.00366 0.00479 0.00491 0.00596 0.00760 0.01075 0.01394 0.01658 0.01675 0.01709 0.01722 0.01758 0.01899 0.01929 0.01950 0.01952 0.01984 0.02040 0.02063 0.02077 0.02103 0.02121 0.02133 0.02164 0.02229 0.02274 0.02856 0.02985 0.03730 0.04086 0.04281 0.04529 0.04739 0.04824 0.05016 0.05477 0.05655 0.05911 0.06120 0.06841 0.07973 0.07983 0.08392 0.08601 0.08775 0.08992 0.09428 0.09909 0.10611 0.11953 0.12082 0.13020 0.14132 0.14318 0.15612 0.15779 0.15994 0.15998 0.16000 0.16004 0.16024 0.16033 0.16067 0.16200 0.16591 0.17577 0.20803 0.21484 0.22049 0.22111 0.22415 0.22443 0.23398 0.23514 0.24380 0.24822 0.25473 0.25704 0.27404 0.27491 0.27768 0.28186 0.28615 0.29407 0.31878 0.31968 0.32115 0.32348 0.32396 0.32447 0.32459 0.32735 0.32768 0.32785 0.32837 0.33022 0.33191 0.33270 0.33888 0.34408 0.34433 0.34590 0.34713 0.34745 0.34945 0.34992 0.35050 0.35189 0.35418 0.36759 0.37699 0.38611 0.39212 0.39604 0.40116 0.41125 0.41998 0.42555 0.44174 0.47075 0.48235 0.49415 0.50150 0.51365 0.58224 RFO step: Lambda=-2.91972490D-08. 1 2 0.00068873 0.00000066 0.00000036 0.00000010 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 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 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 D119 D120 2.65764 2.76682 2.79683 2.79515 1.94228 2.92791 2.92890 2.94240 2.10521 2.91644 2.09423 2.09153 2.91746 2.09477 2.09372 2.12025 2.08964 2.08993 2.12047 2.85645 2.10108 2.09478 2.57860 2.08253 2.79707 2.07748 2.75021 2.66067 2.74693 2.69988 2.70694 2.70461 2.69405 2.07040 2.64798 2.06535 2.63784 2.07219 2.07012 2.63730 2.07239 2.70649 2.06729 2.07873 2.09300 2.09303 2.05779 1.97111 1.96512 1.96433 1.91539 1.95832 1.88235 1.94077 1.88021 1.88393 1.93727 1.90457 1.92529 1.89696 1.92026 1.87823 1.93915 1.92408 1.90770 1.91411 1.89613 1.88153 1.91347 1.96132 1.89791 1.89171 1.92270 1.87646 1.91300 1.89805 1.96253 1.92312 1.89107 1.87580 1.98091 1.88049 1.90646 1.90652 1.92118 1.86428 2.18377 2.01762 2.08172 2.19794 2.04636 2.03886 2.10862 2.10623 2.06800 2.07778 2.14017 2.06513 2.09346 2.07621 2.11348 2.13172 2.07649 2.07440 2.11508 2.11535 2.05256 2.09845 2.07757 2.10715 2.09677 2.08518 2.10101 2.12593 2.06874 2.08851 2.01774 2.15914 2.10629 2.07749 2.09413 2.11155 1.83260 1.94600 1.94640 1.91235 1.91192 1.91286 -3.12545 0.01136 3.13226 1.06282 -1.08179 1.05362 -1.05123 -3.12648 -2.98098 1.19735 -0.87790 -1.05108 3.12871 1.05344 2.98311 0.87971 -1.19556 0.94260 -1.14757 3.07568 3.10952 1.01935 -1.04058 -1.10109 3.09193 1.03200 -0.94143 -3.06716 1.15089 -3.11853 1.03892 -1.02622 1.10359 -1.02214 -3.08727 1.14188 -3.02798 -1.00900 -2.98857 -0.87524 1.14374 -0.92976 1.18357 -3.08064 -0.98645 1.16013 -3.07440 1.10825 -3.02835 -0.97970 -3.12246 -0.97588 1.07277 0.98302 3.07112 -1.16435 3.11456 -1.08053 0.96719 -1.11616 0.97194 3.01965 -2.14861 1.00711 2.03593 -1.09154 -0.00582 -3.13329 3.10269 -0.03106 -0.05351 3.09593 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0.00011 0.00002 0.00009 0.00010 0.00001 0.00011 0.00012 0.00003 -0.00005 -0.00004 -0.00010 -0.00011 -0.00010 -0.00016 -0.00006 -0.00005 -0.00011 0.00077 0.00069 0.00073 0.00065 0.00071 0.00063 -0.00027 -0.00014 -0.00019 -0.00006 -0.00045 -0.00036 -0.00058 -0.00049 0.00006 -0.00008 -0.00003 -0.00017 -0.00006 -0.00016 0.00003 -0.00006 -0.00002 -0.00002 0.00011 0.00011 0.00004 0.00000 -0.00010 -0.00013 0.00007 -0.00001 0.00007 -0.00001 -0.00003 -0.00006 -0.00002 -0.00006 0.00002 -0.00008 0.00012 0.00001 0.00010 -0.00001 0.00014 0.00003 -0.00007 0.00003 0.00001 0.00012 -0.00008 -0.00002 -0.00004 0.00001 -0.00002 -0.00008 0.00009 0.00004 0.00001 -0.00003 0.00005 0.00004 -0.00005 0.00000 0.00001 0.00006 -0.00002 -0.00001 -0.00001 -0.00001 -0.00003 -0.00001 0.00000 -0.00003 0.00002 0.00001 -0.00002 -0.00004 0.00000 0.00000 0.00002 -0.00004 0.00005 -0.00002 -0.00003 0.00006 0.00008 0.00005 -0.00004 -0.00003 -0.00003 -0.00001 -0.00001 -0.00002 0.00002 0.00000 0.00000 0.00003 0.00000 -0.00007 0.00000 0.00000 -0.00001 -0.00001 -0.00012 0.00006 0.00008 0.00008 0.00003 -0.00001 0.00000 -0.00013 0.00002 0.00009 0.00002 0.00001 -0.00001 -0.00007 0.00004 0.00001 0.00003 -0.00006 -0.00003 0.00004 0.00002 0.00001 0.00004 -0.00005 -0.00002 0.00008 -0.00001 -0.00005 -0.00001 -0.00002 -0.00002 -0.00004 0.00010 -0.00001 0.00010 0.00003 -0.00010 0.00002 0.00000 -0.00006 -0.00004 0.00017 -0.00012 -0.00013 0.00012 0.00001 0.00010 -0.00012 0.00002 0.00001 0.00000 -0.00001 -0.00004 -0.00003 0.00007 -0.00005 -0.00004 0.00009 -0.00002 -0.00007 0.00009 0.00002 0.00006 -0.00008 0.00003 0.00007 -0.00010 0.00003 0.00006 -0.00009 0.00003 -0.00006 0.00004 -0.00001 -0.00006 0.00007 0.00000 -0.00002 0.00004 0.00001 -0.00002 -0.00001 0.00002 0.00012 0.00003 0.00003 0.00003 -0.00012 -0.00021 -0.00012 0.00011 0.00002 0.00012 0.00009 0.00015 0.00019 -0.00015 -0.00009 -0.00004 -0.00007 0.00000 -0.00001 -0.00022 -0.00016 -0.00017 -0.00011 -0.00005 -0.00006 -0.00001 -0.00003 0.00001 0.00008 0.00005 0.00010 0.00003 0.00001 0.00005 0.00007 0.00017 0.00007 0.00000 0.00011 0.00000 0.00001 0.00012 0.00001 0.00013 0.00015 0.00013 0.00011 0.00013 0.00011 0.00010 0.00012 0.00010 -0.00003 -0.00008 -0.00006 -0.00006 -0.00012 -0.00010 -0.00001 -0.00007 -0.00005 0.00179 0.00160 0.00167 0.00148 0.00173 0.00154 -0.00031 -0.00034 -0.00011 -0.00014 -0.00202 -0.00193 -0.00199 -0.00190 0.00015 0.00010 0.00006 0.00002 -0.00018 -0.00029 -0.00009 -0.00020 -0.00001 0.00002 0.00004 0.00007 -0.00007 -0.00004 -0.00012 -0.00009 -0.00003 -0.00013 -0.00006 -0.00016 0.00002 -0.00001 0.00005 0.00002 0.00006 0.00007 0.00017 0.00018 0.00016 0.00007 0.00014 0.00004 0.00000 -0.00001 0.00011 0.00009 -0.00007 -0.00002 -0.00004 0.00001 -0.00008 -0.00013 0.00002 -0.00002 2.65765 2.76679 2.79688 2.79519 1.94223 2.92792 2.92891 2.94246 2.10518 2.91643 2.09422 2.09152 2.91743 2.09477 2.09371 2.12021 2.08966 2.08994 2.12045 2.85642 2.10108 2.09478 2.57863 2.08249 2.79712 2.07746 2.75018 2.66072 2.74701 2.69993 2.70690 2.70458 2.69402 2.07039 2.64797 2.06533 2.63786 2.07219 2.07012 2.63733 2.07239 2.70642 2.06728 2.07873 2.09299 2.09302 2.05767 1.97117 1.96521 1.96440 1.91542 1.95831 1.88235 1.94064 1.88023 1.88402 1.93729 1.90458 1.92529 1.89689 1.92030 1.87823 1.93918 1.92402 1.90767 1.91415 1.89615 1.88154 1.91351 1.96127 1.89789 1.89178 1.92270 1.87641 1.91299 1.89803 1.96251 1.92309 1.89116 1.87579 1.98100 1.88053 1.90636 1.90653 1.92119 1.86422 2.18373 2.01778 2.08159 2.19781 2.04648 2.03887 2.10872 2.10611 2.06802 2.07779 2.14017 2.06512 2.09342 2.07618 2.11355 2.13167 2.07645 2.07448 2.11506 2.11528 2.05265 2.09847 2.07763 2.10708 2.09680 2.08525 2.10091 2.12596 2.06880 2.08842 2.01777 2.15908 2.10632 2.07748 2.09406 2.11162 1.83260 1.94598 1.94644 1.91236 1.91191 1.91285 -3.12543 0.01148 3.13229 1.06285 -1.08176 1.05350 -1.05144 -3.12660 -2.98087 1.19737 -0.87778 -1.05099 3.12885 1.05363 2.98296 0.87963 -1.19560 0.94253 -1.14757 3.07567 3.10930 1.01920 -1.04075 -1.10120 3.09188 1.03194 -0.94144 -3.06719 1.15090 -3.11846 1.03897 -1.02612 1.10362 -1.02213 -3.08723 1.14195 -3.02780 -1.00893 -2.98856 -0.87513 1.14374 -0.92975 1.18368 -3.08063 -0.98632 1.16028 -3.07427 1.10836 -3.02823 -0.97959 -3.12236 -0.97576 1.07287 0.98300 3.07104 -1.16441 3.11450 -1.08065 0.96709 -1.11618 0.97186 3.01960 -2.14681 1.00871 2.03760 -1.09006 -0.00409 -3.13175 3.10238 -0.03140 -0.05362 3.09579 2.67916 -0.49080 -0.47022 2.64300 3.10409 -0.05315 -0.00974 3.11620 -3.12107 -0.01662 -0.00719 3.09726 0.01574 -3.13433 -3.11088 0.02224 3.13656 -0.02650 -0.02058 3.09955 -0.00477 -3.14143 -3.13770 0.00883 -0.00826 3.13648 3.12476 -0.01369 0.01854 3.13752 -3.08595 0.03304 3.14155 0.00448 0.02068 -3.11639 -0.01217 -3.13095 3.12441 0.00562 -0.00801 3.14037 3.13041 -0.00440 -3.12657 0.00816 0.01011 -3.13834 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000033 0.000007 0.004186 0.000689 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.525288e-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 1 1 2 2 2 3 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 18 19 20 21 21 21 19 21 6 7 33 4 5 8 22 6 23 24 7 25 26 27 28 29 30 9 31 32 10 34 11 35 12 14 13 15 16 18 17 36 19 37 17 38 39 20 40 20 41 42 43 44 1.4064 1.4641 1.48 1.4791 1.0278 1.5494 1.5499 1.5571 1.114 1.5433 1.1082 1.1068 1.5439 1.1085 1.1079 1.122 1.1058 1.1059 1.1221 1.5116 1.1118 1.1085 1.3645 1.102 1.4801 1.0994 1.4553 1.408 1.4536 1.4287 1.4325 1.4312 1.4256 1.0956 1.4013 1.0929 1.3959 1.0966 1.0955 1.3956 1.0967 1.4322 1.094 1.1 1.1076 1.1076 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 6 6 7 4 4 4 5 5 8 3 3 3 6 6 23 3 3 3 7 7 25 2 2 2 4 4 27 2 2 2 5 5 29 3 3 3 9 9 31 8 8 10 9 9 11 10 10 12 11 11 13 12 12 16 11 11 17 12 12 19 13 13 17 14 14 16 13 13 20 1 1 15 18 18 19 1 1 1 42 42 43 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 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 21 21 21 21 7 33 33 5 8 22 8 22 22 6 23 24 23 24 24 7 25 26 25 26 26 4 27 28 27 28 28 5 29 30 29 30 30 9 31 32 31 32 32 10 34 34 11 35 35 12 14 14 13 15 15 16 18 18 17 36 36 19 37 37 17 38 38 16 39 39 20 40 40 15 20 20 19 41 41 42 43 44 43 44 44 117.9027 112.9364 112.5934 112.5476 109.7436 112.2034 107.8505 111.1982 107.7279 107.9415 110.9973 109.1237 110.3112 108.6879 110.0229 107.6144 111.1049 110.2417 109.3032 109.6705 108.6402 107.8034 109.6335 112.3753 108.7421 108.387 110.1628 107.5133 109.607 108.7505 112.4445 110.1868 108.3501 107.4754 113.4976 107.7443 109.232 109.2355 110.0756 106.8155 125.1207 115.6009 119.2735 125.9326 117.2477 116.8183 120.815 120.678 118.4874 119.0483 122.6228 118.3231 119.9465 118.9582 121.0935 122.1386 118.974 118.8541 121.1853 121.2005 117.6033 120.2323 119.0361 120.731 120.1358 119.4722 120.3793 121.8067 118.5301 119.663 115.6082 123.7097 120.6814 119.0315 119.9845 120.9828 105.0004 111.4977 111.5204 109.5699 109.5451 109.5987 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D118 D119 21 21 19 19 19 7 7 7 33 33 33 6 6 6 33 33 33 5 5 5 8 8 8 22 22 22 4 4 4 8 8 8 22 22 22 4 4 4 5 5 5 22 22 22 3 3 3 23 23 23 24 24 24 3 3 3 25 25 25 26 26 26 3 3 31 31 32 32 8 8 34 34 9 9 35 35 10 10 14 14 10 10 12 12 11 11 15 15 11 11 13 13 12 12 18 18 12 12 16 16 11 11 36 36 12 12 37 37 13 13 38 38 13 13 40 40 1 1 15 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 19 21 21 21 6 6 6 6 6 6 7 7 7 7 7 7 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 17 17 17 17 19 19 19 19 17 17 17 17 20 20 20 20 20 20 20 15 20 42 43 44 4 27 28 4 27 28 5 29 30 5 29 30 6 23 24 6 23 24 6 23 24 7 25 26 7 25 26 7 25 26 9 31 32 9 31 32 9 31 32 2 27 28 2 27 28 2 27 28 2 29 30 2 29 30 2 29 30 10 34 10 34 10 34 11 35 11 35 12 14 12 14 13 15 13 15 17 36 17 36 16 18 16 18 19 37 19 37 17 38 17 38 20 40 20 40 16 39 16 39 1 20 1 20 14 39 14 39 19 41 19 41 18 41 18 -179.0752 0.6511 179.4656 60.8951 -61.9817 60.3683 -60.2311 -179.1341 -170.7976 68.6031 -50.3 -60.2224 179.2616 60.3575 170.9198 50.4038 -68.5003 54.0067 -65.751 176.2237 178.1623 58.4046 -59.6208 -63.0878 177.1545 59.1292 -53.9401 -175.7356 65.941 -178.6789 59.5257 -58.7978 63.2312 -58.5643 -176.8877 65.4249 -173.4903 -57.8114 -171.2322 -50.1474 65.5315 -53.2714 67.8134 -176.5077 -56.5195 66.4708 -176.1502 63.498 -173.5118 -56.1328 -178.9039 -55.9136 61.4654 56.3231 175.9624 -66.7122 178.451 -61.9097 55.4156 -63.9515 55.6878 173.0131 -123.106 57.7032 116.6503 -62.5405 -0.3335 -179.5243 177.7708 -1.7796 -3.0657 177.3839 153.6202 -28.0103 -26.8277 151.5418 177.8426 -3.0513 -0.5619 178.5441 -178.8135 -0.9357 -0.4067 177.4711 0.9019 -179.5852 -178.2427 1.2701 179.7155 -1.5161 -1.1723 177.596 -0.2716 -179.9828 -179.7738 0.515 -0.4745 179.7073 179.0325 -0.7857 1.0586 179.7627 -176.8217 1.8824 179.9881 0.2528 1.1769 -178.5584 -0.6973 -179.3895 179.009 0.3168 -0.4548 179.9311 179.3614 -0.2527 -179.1351 0.4751 0.5779 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 258.20939999999985 AuxInfo=1/0/N:21,9,17,8,10,14,16,18,20,4,5,6,7,15,3,11,13,19,12,2,1/E:(10,11)(12,13)/CRV:2.3,3.3,5.3,6.3,7.3,8.3,9.3,14.3,16.3,17.3,18.3,19.3/rA:44ONCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s2s4;s2s5;s3;s8;s9;s10;s11;s12;s11;s12;s13;s14s16;s13;s1s15;s18s19;s1;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s2;s9;s10;s14;s15;s16;s17;s18;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.919387 0.000000 8.179394 2.937031 0.000000 8.749549 2.487944 1.540670 0.000000 9.041764 2.488670 1.541582 2.511955 0.000000 10.271599 1.496260 2.534700 1.536602 2.933110 0.000000 10.518692 1.496024 2.533607 2.930963 1.537376 2.481934 0.000000 6.661620 4.351999 1.542939 2.541273 2.532225 3.904995 3.898438 0.000000 5.966564 5.316250 2.521645 3.085108 3.868086 4.488735 5.051540 1.497829 0.000000 5.040288 6.276624 3.665951 3.892386 4.956618 5.372395 6.177504 2.497433 1.338037 0.000000 4.818834 7.428357 4.889433 4.976108 6.286870 6.348651 7.408247 3.869939 2.473357 1.472914 0.000000 3.632931 8.753477 6.108891 6.324616 7.410830 7.741759 8.641014 4.898839 3.608799 2.522574 1.445234 0.000000 4.172383 9.888565 7.314610 7.431671 8.686698 8.768223 9.841556 6.210104 4.830059 3.814587 2.467311 1.422578 0.000000 6.045281 7.453826 5.191020 5.022192 6.699910 6.191675 7.599597 4.532249 3.092730 2.474814 1.377032 2.442576 2.814561 0.000000 2.310788 9.122563 6.390391 6.800921 7.495244 8.296077 8.867229 4.978305 3.980661 2.930851 2.508732 1.421277 2.452335 3.752593 0.000000 5.603687 9.872361 7.495939 7.429988 8.969427 8.615395 9.957508 6.631734 5.162889 4.298876 2.826244 2.468286 1.431977 2.424849 3.762006 0.000000 6.380108 8.769031 6.576098 6.371144 8.096028 7.446866 8.949512 5.932064 4.465910 3.791337 2.439020 2.830671 2.431811 1.425125 4.251496 1.370033 0.000000 3.699622 11.189283 8.542313 8.744570 9.845665 10.122071 11.075620 7.327888 6.026949 4.984482 3.775667 2.462114 1.428867 4.243406 2.816846 2.488625 3.737838 0.000000 1.380267 10.488255 7.738256 8.181829 8.791842 9.679816 10.194371 6.296694 5.340300 4.314913 3.760945 2.423566 2.796103 4.865835 1.384414 4.228050 5.058762 2.405169 0.000000 2.482109 11.471387 8.741614 9.084834 9.909206 10.538921 11.248653 7.382700 6.253613 5.200431 4.286674 2.842040 2.443024 5.089871 2.458676 3.748864 4.874493 1.373690 1.424807 0.000000 1.446502 12.357557 9.611903 10.195830 10.444073 11.717973 11.932089 8.090432 7.395808 6.467816 6.138210 4.845240 5.083528 7.287577 3.647747 6.490905 7.442662 4.241688 2.424871 2.870219 0.000000 8.504925 3.321581 1.116927 2.175704 2.173967 2.785612 2.781575 2.176125 2.706384 3.995080 5.004896 6.240947 7.338100 5.136388 6.646084 7.401565 6.433871 8.589803 7.975619 8.882030 9.917890 0.000000 8.609071 2.763577 2.180624 1.108387 2.785697 2.171560 3.342261 2.763035 3.452303 3.985170 5.168128 6.430852 7.597022 5.368789 6.778962 7.706438 6.732157 8.853152 8.132779 9.101190 10.043508 3.096440 0.000000 8.396252 3.446901 2.187169 1.104656 3.481982 2.178709 3.938646 2.788782 2.751261 3.380869 4.222958 5.633726 6.622320 4.068675 6.299986 6.488297 5.367267 7.983626 7.679547 8.452845 9.832039 2.517345 1.770294 0.000000 8.922140 3.444373 2.191156 3.483375 1.103951 3.939921 2.175040 2.780383 4.126008 5.269389 6.589471 7.590537 8.883731 7.114072 7.546127 9.264302 8.486137 9.961857 8.774268 9.931870 10.279373 2.516767 3.799176 4.343060 0.000000 8.920465 2.759382 2.181907 2.783819 1.108465 3.339458 2.170366 2.757545 4.192261 5.065134 6.482370 7.539473 8.871414 7.014365 7.502248 9.249820 8.436624 9.981412 8.770858 9.955479 10.308596 3.095727 2.598088 3.796302 1.773245 0.000000 10.576506 2.183702 2.846386 2.180413 3.406237 1.111313 2.826204 4.262705 4.638108 5.626058 6.446198 7.861459 8.791780 6.131771 8.525637 8.520415 7.298371 10.171780 9.903036 10.677970 12.014732 2.640475 3.089485 2.483793 4.241528 4.075348 0.000000 10.787026 2.110546 3.496275 2.178606 3.915056 1.112432 3.418749 4.711396 5.161822 5.853257 6.729942 8.137125 9.092203 6.455898 8.766878 8.847417 7.637079 10.464021 10.144181 10.944840 12.227454 3.816112 2.464435 2.533625 4.969105 4.122152 1.788225 0.000000 11.185448 2.110616 3.495927 3.914433 2.179137 3.419036 1.112417 4.703613 5.980544 7.075032 8.369070 9.551491 10.797208 8.639130 9.670498 10.981125 10.006907 11.992373 10.967592 12.085437 12.575604 3.811289 4.127759 4.969163 2.527534 2.465002 3.827465 4.210967 0.000000 10.836239 2.183855 2.842240 3.400988 2.180380 2.824982 1.111427 4.253013 5.230910 6.465556 7.581622 8.825615 9.956020 7.670223 9.130780 9.992690 8.956255 11.204664 10.450365 11.440770 12.240349 2.632308 4.074963 4.236586 2.480106 3.088623 2.719184 3.827211 1.788439 0.000000 6.500594 4.930627 2.183802 3.498759 2.700589 4.707779 4.155329 1.111414 2.130197 3.104521 4.402972 5.218189 6.546765 5.200231 5.081256 7.103527 6.537266 7.540366 6.296421 7.453476 7.879186 2.563158 3.743496 3.833076 2.485062 2.986315 4.982435 5.614841 4.820015 4.408001 0.000000 6.493534 4.505338 2.183441 2.761172 2.808334 4.182535 4.213544 1.108878 2.164760 2.647598 4.117738 5.042888 6.412153 4.911316 4.961700 6.940725 6.315608 7.464485 6.246848 7.413875 7.914959 3.097637 2.518491 3.100535 3.178484 2.575103 4.779732 4.833927 4.881366 4.806806 1.763587 0.000000 11.922003 1.026435 3.866466 3.376309 3.376970 2.072481 2.072108 5.332044 6.238295 7.219101 8.310133 9.665431 10.754833 8.232079 10.090947 10.655536 9.497910 12.081634 11.462505 12.413881 13.361945 4.076013 3.695249 4.221982 4.218518 3.690929 2.448058 2.400099 2.398950 2.449222 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1.549385 0.000000 9.400206 2.470605 1.549909 2.534809 0.000000 10.005038 1.480018 2.548736 1.543314 2.937565 0.000000 10.760676 1.479132 2.551255 2.939585 1.543853 2.466686 0.000000 7.075255 4.357614 1.557052 2.578436 2.563571 3.942922 3.935122 0.000000 6.368730 5.350184 2.566333 3.140338 3.920275 4.557704 5.113691 1.511571 0.000000 5.154703 6.232068 3.679257 3.850386 5.007077 5.338353 6.203601 2.553437 1.364539 0.000000 4.904845 7.401516 4.932437 4.953156 6.357745 6.332514 7.455379 3.943773 2.534418 1.480146 0.000000 3.709306 8.643781 6.211706 6.192036 7.558288 7.610208 8.730288 5.079946 3.796922 2.552617 1.455348 0.000000 4.249293 9.805496 7.434009 7.335519 8.848118 8.664164 9.945615 6.398356 5.016728 3.870659 2.507069 1.453614 0.000000 6.144836 7.550017 5.212556 5.162549 6.733249 6.335152 7.638318 4.539898 3.052911 2.509931 1.407963 2.460707 2.832919 0.000000 2.375892 8.963789 6.560029 6.599139 7.729823 8.094115 9.016471 5.266321 4.272845 2.985308 2.530054 1.428717 2.474849 3.788132 0.000000 5.681219 9.875654 7.583546 7.441906 9.081322 8.624678 10.038775 6.750459 5.269095 4.355182 2.875556 2.498753 1.432451 2.445221 3.787568 0.000000 6.478681 8.846589 6.607777 6.482243 8.137625 7.563208 8.988061 5.961215 4.465801 3.832233 2.479992 2.861426 2.452341 1.425631 4.288800 1.395887 0.000000 3.750270 11.037952 8.683982 8.572645 10.042029 9.933607 11.194595 7.560479 6.259025 5.037314 3.809741 2.485149 1.431219 4.264052 2.824558 2.493561 3.764980 0.000000 1.406363 10.286734 7.937834 7.940094 9.065117 9.426125 10.367467 6.623878 5.668776 4.386208 3.809890 2.465365 2.845213 4.925329 1.401250 4.277510 5.124148 2.436989 0.000000 2.502958 11.268161 8.919085 8.850603 10.155731 10.285100 11.399234 7.675268 6.546405 5.261047 4.326834 2.871878 2.470136 5.129620 2.462279 3.777375 4.922308 1.395599 1.432211 0.000000 1.464138 12.139540 9.910520 9.935169 10.845101 11.428680 12.207565 8.535265 7.818749 6.593672 6.228705 4.923133 5.150094 7.383613 3.716895 6.554072 7.532464 4.282692 2.459425 2.888250 0.000000 9.019324 3.311005 1.114027 2.167912 2.166745 2.791040 2.793191 2.175808 2.748127 4.010666 5.060181 6.441559 7.542556 5.065779 6.982167 7.502320 6.394489 8.868760 8.381290 9.249476 10.481263 0.000000 8.073867 2.734696 2.180320 1.108220 2.811403 2.169331 3.347184 2.801275 3.497964 3.936152 5.129110 6.194182 7.413282 5.582202 6.388016 7.702988 6.901736 8.538493 7.659557 8.662018 9.479969 3.085267 0.000000 8.077103 3.431829 2.194558 1.106790 3.502121 2.185524 3.940787 2.828866 2.812205 3.321981 4.182112 5.451639 6.479373 4.237992 6.033922 6.480628 5.494298 7.753338 7.370076 8.151272 9.495029 2.499644 1.787589 0.000000 9.645734 3.429722 2.195416 3.502766 1.108507 3.936763 2.182750 2.808908 4.169482 5.354465 6.694341 7.876926 9.169766 7.075880 8.019773 9.410607 8.471655 10.352402 9.342337 10.447472 11.080505 2.494283 3.832697 4.355456 0.000000 9.053165 2.737097 2.182907 2.815704 1.107948 3.350194 2.168980 2.788255 4.239367 5.114824 6.545704 7.610686 8.968562 7.114137 7.594149 9.355733 8.533711 10.068410 8.864598 10.042279 10.466574 3.085776 2.638557 3.833727 1.790912 0.000000 10.504166 2.171074 2.830301 2.175561 3.367161 1.121986 2.774283 4.269044 4.689592 5.587000 6.436311 7.801568 8.752679 6.209819 8.448948 8.541976 7.365168 10.090940 9.809695 10.573656 11.937699 2.609712 3.087022 2.480923 4.179839 4.051942 0.000000 10.225233 2.113038 3.509238 2.186566 3.932578 1.105790 3.408980 4.755364 5.226032 5.795309 6.675306 7.873993 8.856283 6.653516 8.363600 8.801383 7.789559 10.082445 9.638344 10.444011 11.607520 3.809030 2.482219 2.536412 4.978111 4.159215 1.796755 0.000000 11.460064 2.112491 3.511518 3.933772 2.187464 3.409399 1.105946 4.742982 6.040572 7.115934 8.426283 9.656978 10.916402 8.682129 9.843449 11.070355 10.048422 12.130981 11.167252 12.261028 12.890012 3.811416 4.154337 4.980707 2.535817 2.479459 3.773202 4.216033 0.000000 11.268614 2.171243 2.834683 3.371959 2.175633 2.776134 1.122106 4.263189 5.263407 6.465944 7.605325 8.959299 10.093923 7.606863 9.387295 10.046719 8.901681 11.404703 10.769766 11.722370 12.729271 2.614315 4.052044 4.189501 2.473026 3.086131 2.611923 3.773956 1.796543 0.000000 7.407697 4.906087 2.171598 3.514981 2.698513 4.713784 4.159148 1.111843 2.151375 3.238795 4.551320 5.614434 6.922761 5.144443 5.723470 7.293818 6.526326 8.044186 7.033823 8.111768 8.841692 2.531896 3.772542 3.854758 2.481772 2.992797 4.944396 5.630752 4.825025 4.387751 0.000000 6.556702 4.510119 2.188671 2.800385 2.845023 4.221469 4.251283 1.108511 2.159622 2.678154 4.157671 5.078064 6.481766 5.005698 4.996797 7.030588 6.407971 7.516596 6.282513 7.453229 8.000157 3.092747 2.565987 3.148954 3.222860 2.618112 4.792503 4.889906 4.932208 4.821891 1.782719 0.000000 11.681724 1.027813 3.912648 3.386031 3.385408 2.101355 2.100030 5.375994 6.330506 7.204959 8.324702 9.577264 10.698513 8.395020 9.930241 10.709284 9.646109 11.940930 11.245875 12.202071 13.098398 4.171716 3.635741 4.246128 4.243179 3.637715 2.560809 2.387740 2.387029 2.559817 5.898172 5.533925 0.000000 7.086268 5.636275 2.883549 3.558198 4.271569 4.765519 5.307509 2.222362 1.102028 2.132380 2.782729 4.151032 5.158734 2.810571 4.881141 5.138814 4.143872 6.488671 6.252241 6.963578 8.503537 2.613023 4.179397 3.126670 4.401003 4.825400 4.633064 5.491560 6.283186 5.221479 2.582466 3.122468 6.556912 0.000000 4.569679 6.284913 3.941795 3.990566 5.079332 5.521468 6.333023 2.749911 2.108119 1.099356 2.206284 2.782745 4.205427 3.431935 2.707060 4.952684 4.649461 5.161465 4.039073 5.116640 6.025546 4.530897 3.764958 3.627021 5.492921 4.945580 5.972124 5.897757 7.155788 6.772910 3.466776 2.408238 7.267861 3.090116 0.000000 7.060164 6.794320 4.555867 4.521163 6.092192 5.554159 6.863088 4.155836 2.768071 2.712239 2.162687 3.454912 3.927631 1.095611 4.684415 3.426567 2.177225 5.358718 5.909183 6.203018 8.355332 4.248090 5.122155 3.592879 6.445640 6.602625 5.298608 5.930451 7.933541 6.730812 4.775195 4.796451 7.597075 2.268169 3.728536 0.000000 2.533400 8.330694 5.945163 6.074005 6.978524 7.601853 8.324025 4.583508 3.847919 2.665476 2.794805 2.203078 3.479726 4.187756 1.092935 4.692914 4.968750 3.916295 2.139443 3.435387 3.994450 6.486929 5.766621 5.671507 7.247553 6.748679 8.048457 7.927652 9.081563 8.773828 4.999523 4.167282 9.317155 4.631796 2.087671 4.909110 0.000000 6.301767 10.871350 8.633573 8.455617 10.143151 9.581940 11.063061 7.835000 6.346251 5.451627 3.972083 3.486908 2.186122 3.445573 4.658653 1.096558 2.171477 2.716963 4.904463 4.109106 6.987838 8.507476 8.732959 7.462908 10.470760 10.436960 9.453268 9.713359 12.107500 11.034911 8.365181 8.126536 11.677023 6.157609 6.030313 4.337489 5.636576 0.000000 7.560710 9.139516 7.045964 6.889059 8.583620 7.803649 9.297735 6.585056 5.120974 4.693291 3.459551 3.956685 3.449475 2.183847 5.384243 2.166833 1.095458 4.656859 6.194768 5.898968 8.580718 6.685943 7.430395 5.868619 8.914651 9.083017 7.462204 8.008265 10.382362 9.097346 7.136659 7.142117 9.870188 4.617457 5.579831 2.493523 6.047808 2.510241 0.000000 4.654325 11.924608 9.603478 9.453928 11.001748 10.761324 12.109749 8.534499 7.179699 6.002947 4.683283 3.473626 2.179534 4.891246 3.921196 2.707636 4.097705 1.096663 3.434739 2.159919 4.944055 9.720742 9.468228 8.577929 11.315467 11.072428 10.857450 10.873496 13.073324 12.270717 9.019640 8.544621 12.802732 7.309822 6.198734 5.965577 5.012860 2.467976 4.805503 0.000000 2.785566 12.296478 9.974907 9.894153 11.181068 11.328582 12.439845 8.710470 7.618185 6.331093 5.420724 3.965828 3.457477 6.193762 3.455204 4.653342 5.887938 2.161126 2.204785 1.093960 2.576220 10.328697 9.660303 9.206208 11.465393 11.024884 11.641562 11.459398 13.282343 12.787741 9.122667 8.440302 13.228262 8.046702 6.127341 7.274601 4.335523 4.796816 6.812772 2.485069 0.000000 2.046329 12.370829 10.218551 10.282588 11.022661 11.774127 12.408820 8.828638 8.280272 7.118812 6.949618 5.740693 6.129666 8.186434 4.421834 7.551105 8.456390 5.349517 3.332918 3.961251 1.100018 10.866189 9.743988 9.946956 11.233102 10.552522 12.354911 11.965959 13.014099 12.997239 9.081974 8.195644 13.328406 9.041449 6.437061 9.106240 4.456391 8.038983 9.523919 6.040755 3.670117 0.000000 2.135171 12.788763 10.410502 10.537068 11.382235 12.049370 12.776146 8.987488 8.181770 6.995367 6.501774 5.151434 5.193178 7.567345 4.083471 6.536220 7.591273 4.201058 2.784295 2.872993 1.107570 10.896217 10.169580 10.061485 11.540943 11.076920 12.484071 12.285255 13.480217 13.228430 9.209434 8.553797 13.765983 8.761462 6.563864 8.573737 4.485853 6.869841 8.603497 4.728917 2.376267 1.803590 0.000000 2.135462 12.451082 10.353436 10.221096 11.345902 11.670027 12.641351 9.061274 8.288962 6.994126 6.518873 5.167758 5.215972 7.592686 4.097856 6.568827 7.625851 4.218992 2.792298 2.879683 1.107585 10.930350 9.741996 9.715727 11.671070 10.961551 12.188725 11.749044 13.354879 13.175772 9.477477 8.514560 13.377304 8.972029 6.423685 8.589641 4.508885 6.904397 8.640328 4.748530 2.370043 1.803327 1.810088 0.000000 0.5709169 0.1101948 0.0971269 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= 246 246 246 246 246 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 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= 14878 NPrTT= 75201 LenC2= 12098 LenP2D= 37790. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 3.59D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 247 247 247 247 247 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -866.228217641400 -866.345266303721 -0.117048662320 -866.564423134792 -0.219156831071 -866.572878366302 -0.008455231510 -866.584231561163 -0.011353194861 -866.585546278841 -0.001314717679 -866.585608127401 -0.000061848560 -866.585622106433 -0.000013979032 -866.585485165464 0.000136940969 -866.585485015386 0.000000150078 -866.585485509041 -0.000000493655 -866.585485671979 -0.000000162938 -866.585485697021 -0.000000025042 -866.585485698352 -0.000000001332 -866.585485698479 -0.000000000126 -866.585485698501 -0.000000000022 -866.585485699 16 8.628020076650e+02 -5.068507017479e+03 1.812469478519e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=549795342. IVT= 218318 IEndB= 218318 NGot= 939524096 MDV= 398215923 LenX= 398215923 LenY= 398149946 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.17770668e-01 7.05250357e-02 4.79049653e-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 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 0.002802731 0.010050725 -0.001944122 -0.008163241 -0.000221001 0.008689370 -0.000807151 0.006120981 -0.001882524 0.000758279 -0.003687720 -0.000211562 0.003552322 -0.000593775 0.000626568 0.005226964 -0.000755935 -0.012255158 0.007751019 0.005851372 -0.009653437 0.002663195 0.005669778 0.002673665 0.015395563 0.009207112 -0.000419676 -0.018417765 -0.008440628 -0.005690276 -0.002837658 0.014531655 -0.003292905 0.010463767 0.005211274 -0.004177843 -0.013011025 -0.012093642 0.002915033 0.001362919 -0.016603380 0.005287930 0.008808760 -0.011957963 0.001154511 -0.016275934 0.005308615 0.000037380 0.015780568 -0.007968175 0.001667217 0.004363316 -0.016051331 0.002735421 0.001464372 0.002376055 -0.000681637 -0.002162120 0.013152799 -0.002290711 0.009057699 0.010046119 -0.002495420 0.000289217 0.000958857 -0.002321534 0.001426371 0.001661328 0.000797975 -0.000505489 -0.001907851 0.001093087 -0.000248851 0.001067725 0.003051824 0.000086700 -0.001872164 -0.000660833 -0.000940947 -0.000635100 0.005246430 -0.000972094 0.001215976 0.002890407 -0.001922052 -0.002063112 0.001444455 -0.001719717 -0.002540047 0.004351106 0.002652779 0.000050481 0.002151081 -0.000626214 -0.002096369 -0.000330975 0.005525913 -0.000567870 -0.003318137 -0.003373538 -0.003851139 0.004740152 0.003926440 0.006793966 -0.002488252 0.004443749 0.000558935 -0.001520517 0.000400148 0.003346882 0.000012142 -0.004010593 -0.003725061 0.000797086 0.000044658 -0.005247523 0.000748326 -0.002790093 -0.002639599 0.000758122 -0.005948883 0.001379918 0.000214988 -0.007851608 0.002721719 0.000082904 -0.007455790 0.000036392 0.005978174 -0.008206687 -0.001799278 -0.004509836 0.018417765 0.005960762 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -866.596853178110 -866.596869515404 -0.000016337294 -866.596869337222 0.000000178182 -866.596869591481 -0.000000254259 -866.596869611896 -0.000000020415 -866.596869615752 -0.000000003856 -866.596869615892 -0.000000000140 -866.596869615936 -0.000000000045 -866.596869616 8 8.620501362425e+02 -5.038831835513e+03 1.798053463726e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=549795342. IVT= 218318 IEndB= 218318 NGot= 939524096 MDV= 398215923 LenX= 398215923 LenY= 398149946 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.789862 -13.970074 -9.962248 -9.950538 -9.914330 -9.911152 -9.910606 -9.909576 -9.909562 -9.908342 -9.907610 -9.899805 -9.899087 -9.898129 -9.897901 -9.895882 -9.895592 -9.895303 -9.891541 -9.882783 -9.878687 -0.964999 -0.816455 -0.790788 -0.746624 -0.732036 -0.711673 -0.685173 -0.672898 -0.669563 -0.657656 -0.628186 -0.607428 -0.567020 -0.552021 -0.548452 -0.542366 -0.523040 -0.490890 -0.483315 -0.475009 -0.454996 -0.451787 -0.447034 -0.416202 -0.411550 -0.404907 -0.396037 -0.392588 -0.388657 -0.383207 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15.954243 15.954161 15.955488 15.954418 15.955360 15.959174 15.954541 15.952773 15.956788 15.957122 15.957115 2.537392 1.691267 1.495844 1.536580 1.454371 1.541336 1.585099 1.664746 1.443730 1.594966 1.617731 1.591826 1.519247 1.423279 1.442421 1.582839 1.468685 1.160674 1.294538 1.533814 1.311782 1.170001 1.132432 1.388811 1.152682 1.260946 1.284828 1.080566 1.158417 1.164198 1.203924 1.352359 1.214851 1.404511 1.034125 1.301245 1.279105 1.279066 1.215871 1.304125 1.224590 1.268664 1.536506 1.143771 1.513179 1.695463 1.461416 1.183154 1.352428 1.402520 1.328022 1.177857 1.457676 1.441113 1.638600 1.399675 1.498346 1.431191 1.489195 1.911580 1.650493 1.122382 1.183200 1.226188 1.132274 1.156040 1.237542 1.049753 1.249492 1.134304 1.144768 1.122935 1.168616 1.545070 1.338612 1.363571 1.290531 1.482457 1.296937 1.348573 1.192769 1.278411 1.240349 1.376014 1.633940 1.286213 1.360545 1.260983 1.347449 1.323219 1.367068 1.103933 1.429310 1.115874 1.547436 1.195644 1.193795 1.297206 1.341303 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3.002946 3.495153 2.907482 5.384166 57.409753 57.412561 57.409608 57.390608 57.403516 57.402427 57.408640 57.411671 57.402279 57.404636 57.393508 57.383032 57.390226 57.393513 57.403931 57.402168 57.394951 57.389644 57.375700 80.073948 105.841684 8.620501362425D+02 PT3783.900S 2018-04-10T07:12:38.000+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 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 -0.259638 -0.270969 -0.003777 -0.394562 -0.413137 -0.444489 -0.447572 -0.522916 -0.162964 -0.370816 0.313288 0.165039 0.409768 -0.444741 -0.549049 -0.461928 -0.253835 -0.438066 0.333931 -0.384077 -0.540791 0.194397 0.205696 0.207337 0.192447 0.209164 0.179917 0.213201 0.212591 0.181710 0.207405 0.214192 0.257857 0.252033 0.246291 0.248625 0.277781 0.241344 0.227187 0.236891 0.247190 0.244349 0.221997 0.221701 0.00000 -9.91115 -9.91061 -9.90958 -9.90956 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22.69953 22.71967 22.75249 22.76378 22.77473 22.80609 31.50432 41.56019 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 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0.00620 -0.00861 -0.00304 0.00009 0.04791 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 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 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|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 1.13233 0.85937 0.94505 0.90129 1.07708 1.06334 1.28855 0.26004 0.28261 0.45851 1.15936 0.83106 0.83289 0.75326 0.95247 1.07393 1.01745 0.13974 0.28660 0.22970 1.17436 0.81414 0.72466 0.55034 0.85014 0.87594 0.87656 0.01152 0.05453 0.06968 1.17429 0.81419 0.72498 0.61929 0.87762 0.90697 0.87647 0.09341 0.18259 0.12015 1.17430 0.81417 0.72425 0.62328 0.85809 0.88251 0.91787 0.05540 0.15819 0.19308 1.17435 0.81425 0.73004 0.63683 0.83378 0.85225 0.93616 0.08888 0.13767 0.22936 1.17435 0.81424 0.72981 0.63623 0.90730 0.90029 0.81435 0.16845 0.18450 0.10737 1.17428 0.81412 0.72270 0.68528 0.86878 0.88205 0.91836 0.09722 0.14267 0.22024 1.17445 0.81401 0.75338 0.50427 0.88877 0.84707 0.83857 0.04980 0.13329 0.16646 1.17438 0.81396 0.75143 0.53379 0.89227 0.87393 0.84697 0.06863 0.19602 0.18110 1.17436 0.81383 0.75372 0.44012 0.90128 0.91121 0.78410 -0.19448 -0.09989 0.18832 1.17436 0.81374 0.74955 0.49892 0.91145 0.90616 0.78204 -0.11745 -0.11956 0.20936 1.17433 0.81383 0.75316 0.44366 0.91013 0.91065 0.79286 -0.23891 -0.18141 0.18446 1.17438 0.81400 0.75094 0.56325 0.93482 0.90720 0.77040 0.19304 0.07405 0.24297 1.17428 0.81396 0.74305 0.57734 0.91374 0.92520 0.80527 0.16595 0.16190 0.24849 1.17437 0.81402 0.75206 0.55739 0.93245 0.90743 0.77408 0.19003 0.11745 0.23953 1.17439 0.81412 0.75111 0.53081 0.91374 0.92367 0.77581 -0.01731 0.15257 0.24522 1.17438 0.81395 0.75036 0.57416 0.92049 0.92243 0.76837 0.08727 0.19361 0.23917 1.17447 0.81393 0.77416 0.32976 0.95571 0.76518 0.80665 -0.11206 -0.01512 0.18719 1.17432 0.81408 0.74533 0.54708 0.92232 0.90790 0.80592 0.15173 0.04056 0.26775 1.17435 0.81432 0.74823 0.68617 0.73458 0.94850 0.95181 0.07762 0.21757 0.18374 0.51583 0.29243 0.51124 0.28608 0.51324 0.27977 0.51376 0.29940 0.51179 0.27911 0.51179 0.31771 0.51683 0.26957 0.51697 0.27034 0.51185 0.31533 0.50968 0.28834 0.51277 0.27683 0.50845 0.22947 0.51661 0.25547 0.51658 0.26672 0.51772 0.24753 0.51287 0.23550 0.51645 0.24468 0.51656 0.25999 0.51600 0.24999 0.51582 0.24288 0.51304 0.24165 0.51190 0.26784 0.51203 0.26825 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 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 -0.268178 -0.276464 -0.001887 -0.389952 -0.401139 -0.433570 -0.436883 -0.525702 -0.170076 -0.332487 0.327421 0.191441 0.437224 -0.425053 -0.529182 -0.458790 -0.264121 -0.444197 0.320136 -0.376974 -0.536895 0.191740 0.202684 0.206986 0.186843 0.209094 0.170498 0.213600 0.212687 0.172825 0.201971 0.210400 0.262082 0.227922 0.216704 0.234749 0.251622 0.238874 0.223449 0.234004 0.241299 0.245317 0.220263 0.219715 0.00000 -3.42943794e-01 -1.59846200e-01 7.63130883e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8717 -0.4063 0.1940 0.9811 -91.2478 -118.7254 -129.9792 -8.9755 8.5432 -2.3532 22.0697 -5.4079 -16.6618 -8.9755 8.5432 -2.3532 -126.3714 -27.8576 -34.1467 -47.8670 13.7319 -30.7552 -3.3030 -5.4386 -5.7319 28.7201 -10051.5184 -1916.2285 -636.4641 -466.0416 111.8446 -56.0681 118.0624 -33.0026 209.2126 -2102.7523 -2136.5521 -447.0080 54.7599 17.4862 -59.0211 0 -866.5968696 7.652E-9 1.312E-5 16.408275,-4.0206667,-12.3876083,-6.673038,6.3516611,-1.749563 C01 [X(C19H23N1O1)] -0.3429438 -0.1598462 0.0763131 @ -0.000004794 0.000008424 -0.000002911 0.000028003 -0.000046287 0.000027429 0.000012939 -0.000006270 0.000004802 -0.000015375 -0.000005318 -0.000005523 0.000007405 0.000013104 -0.000002940 0.000011842 0.000033021 0.000005779 -0.000015086 -0.000008092 -0.000015270 -0.000011388 -0.000014610 -0.000009196 0.000008333 0.000002070 0.000034117 0.000015553 0.000008762 -0.000015756 -0.000017953 0.000028307 -0.000017845 0.000025894 -0.000011856 0.000011883 -0.000021376 -0.000023695 0.000007860 0.000005239 -0.000040111 0.000009833 -0.000013564 0.000034384 -0.000010300 -0.000013912 0.000010712 -0.000013621 0.000024961 0.000017588 0.000000957 0.000015327 -0.000004261 0.000002754 -0.000003523 -0.000030570 0.000007873 -0.000000888 0.000033308 -0.000013281 -0.000000868 -0.000021742 -0.000004523 0.000002662 0.000002970 -0.000006161 0.000003580 -0.000005931 0.000001575 0.000000247 0.000001875 0.000003271 -0.000005590 -0.000001647 -0.000000746 -0.000003499 -0.000001370 0.000001938 0.000000527 -0.000000059 -0.000007120 0.000000777 -0.000008300 -0.000001997 0.000002028 0.000004692 0.000003109 0.000006121 0.000006205 -0.000000185 -0.000001897 0.000009213 0.000000394 0.000003966 0.000007394 0.000005863 -0.000028634 0.000020364 0.000004308 -0.000008053 0.000015262 -0.000003099 0.000001296 -0.000016074 0.000003272 -0.000004932 0.000001419 -0.000006116 -0.000005702 -0.000008090 0.000000565 0.000006401 -0.000001980 0.000008246 -0.000009858 -0.000001078 0.000002902 -0.000003441 0.000003192 -0.000001797 -0.000000108 -0.000005810 -0.000000211 0.000000847 -0.000003014 -0.000005650 0.000005343 -0.000000040 -0.000006212 0.000001151 0.000003940 0.000001734 258.20939999999985 AuxInfo=1/0/N:21,9,17,8,10,14,16,18,20,4,5,6,7,15,3,11,13,19,12,2,1/E:(10,11)(12,13)/CRV:2.3,3.3,5.3,6.3,7.3,8.3,9.3,14.3,16.3,17.3,18.3,19.3/rA:44ONCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s2s4;s2s5;s3;s8;s9;s10;s11;s12;s11;s12;s13;s14s16;s13;s1s15;s18s19;s1;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s2;s9;s10;s14;s15;s16;s17;s18;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000292207 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C19H23NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 258.20939999999985 0 1 AuxInfo=1/0/N:21,9,17,8,10,14,16,18,20,4,5,6,7,15,3,11,13,19,12,2,1/E:(10,11)(12,13)/CRV:2.3,3.3,5.3,6.3,7.3,8.3,9.3,14.3,16.3,17.3,18.3,19.3/rA:44ONCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s2s4;s2s5;s3;s8;s9;s10;s11;s12;s11;s12;s13;s14s16;s13;s1s15;s18s19;s1;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s2;s9;s10;s14;s15;s16;s17;s18;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17693.inp" -scrdir="/scratch/" chk=000292207-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 000292207 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 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000166 0.000048 0.077828 0.026043 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.682275e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1512.1313591270 256 596 256 76 76 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 0 258.20939999999985 AuxInfo=1/0/N:21,9,17,8,10,14,16,18,20,4,5,6,7,15,3,11,13,19,12,2,1/E:(10,11)(12,13)/CRV:2.3,3.3,5.3,6.3,7.3,8.3,9.3,14.3,16.3,17.3,18.3,19.3/rA:44ONCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s2s4;s2s5;s3;s8;s9;s10;s11;s12;s11;s12;s13;s14s16;s13;s1s15;s18s19;s1;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s2;s9;s10;s14;s15;s16;s17;s18;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.713737 0.000000 8.448143 2.923858 0.000000 8.499974 2.471280 1.549385 0.000000 9.400207 2.470604 1.549909 2.534809 0.000000 10.005039 1.480019 2.548736 1.543314 2.937565 0.000000 10.760677 1.479131 2.551256 2.939585 1.543853 2.466686 0.000000 7.075256 4.357613 1.557052 2.578435 2.563571 3.942921 3.935122 0.000000 6.368731 5.350184 2.566333 3.140339 3.920276 4.557704 5.113691 1.511571 0.000000 5.154703 6.232068 3.679257 3.850386 5.007078 5.338353 6.203602 2.553437 1.364540 0.000000 4.904846 7.401516 4.932437 4.953156 6.357745 6.332514 7.455380 3.943773 2.534418 1.480146 0.000000 3.709306 8.643780 6.211706 6.192036 7.558289 7.610208 8.730288 5.079946 3.796922 2.552617 1.455348 0.000000 4.249293 9.805496 7.434009 7.335520 8.848119 8.664164 9.945616 6.398357 5.016728 3.870659 2.507069 1.453615 0.000000 6.144836 7.550017 5.212556 5.162549 6.733250 6.335152 7.638319 4.539898 3.052911 2.509932 1.407963 2.460707 2.832919 0.000000 2.375893 8.963788 6.560028 6.599139 7.729823 8.094115 9.016471 5.266321 4.272845 2.985307 2.530054 1.428716 2.474848 3.788131 0.000000 5.681219 9.875654 7.583546 7.441907 9.081322 8.624678 10.038776 6.750459 5.269095 4.355182 2.875555 2.498753 1.432450 2.445221 3.787567 0.000000 6.478681 8.846589 6.607777 6.482244 8.137626 7.563208 8.988062 5.961216 4.465801 3.832233 2.479992 2.861426 2.452341 1.425631 4.288799 1.395887 0.000000 3.750270 11.037951 8.683982 8.572645 10.042029 9.933607 11.194595 7.560479 6.259025 5.037314 3.809740 2.485149 1.431219 4.264051 2.824558 2.493560 3.764980 0.000000 1.406363 10.286733 7.937834 7.940094 9.065118 9.426125 10.367467 6.623878 5.668776 4.386208 3.809890 2.465365 2.845213 4.925328 1.401250 4.277510 5.124148 2.436989 0.000000 2.502959 11.268161 8.919086 8.850603 10.155732 10.285100 11.399235 7.675268 6.546405 5.261046 4.326835 2.871878 2.470136 5.129620 2.462279 3.777374 4.922308 1.395599 1.432212 0.000000 1.464138 12.139540 9.910520 9.935170 10.845101 11.428680 12.207565 8.535265 7.818749 6.593672 6.228705 4.923133 5.150094 7.383613 3.716895 6.554072 7.532464 4.282692 2.459425 2.888251 0.000000 9.019324 3.311005 1.114027 2.167912 2.166746 2.791039 2.793192 2.175807 2.748127 4.010667 5.060181 6.441558 7.542556 5.065779 6.982166 7.502319 6.394489 8.868759 8.381289 9.249476 10.481262 0.000000 8.073868 2.734696 2.180321 1.108221 2.811404 2.169332 3.347184 2.801275 3.497965 3.936152 5.129110 6.194182 7.413282 5.582202 6.388015 7.702987 6.901737 8.538493 7.659557 8.662018 9.479969 3.085267 0.000000 8.077104 3.431829 2.194559 1.106790 3.502121 2.185523 3.940787 2.828866 2.812205 3.321982 4.182112 5.451639 6.479374 4.237992 6.033922 6.480628 5.494298 7.753338 7.370077 8.151273 9.495030 2.499643 1.787589 0.000000 9.645735 3.429722 2.195416 3.502766 1.108507 3.936763 2.182750 2.808908 4.169482 5.354465 6.694342 7.876926 9.169766 7.075880 8.019773 9.410607 8.471655 10.352402 9.342337 10.447472 11.080505 2.494282 3.832697 4.355457 0.000000 9.053165 2.737097 2.182907 2.815703 1.107948 3.350194 2.168980 2.788254 4.239367 5.114824 6.545704 7.610686 8.968562 7.114137 7.594148 9.355733 8.533711 10.068410 8.864598 10.042280 10.466574 3.085775 2.638557 3.833728 1.790912 0.000000 10.504166 2.171074 2.830301 2.175560 3.367161 1.121985 2.774283 4.269043 4.689592 5.587000 6.436311 7.801568 8.752679 6.209819 8.448947 8.541976 7.365168 10.090939 9.809694 10.573656 11.937698 2.609712 3.087022 2.480922 4.179839 4.051942 0.000000 10.225233 2.113038 3.509239 2.186566 3.932577 1.105790 3.408980 4.755363 5.226032 5.795309 6.675305 7.873993 8.856283 6.653516 8.363599 8.801382 7.789559 10.082445 9.638344 10.444011 11.607520 3.809030 2.482219 2.536411 4.978111 4.159215 1.796755 0.000000 11.460064 2.112491 3.511518 3.933771 2.187463 3.409399 1.105945 4.742982 6.040572 7.115935 8.426283 9.656978 10.916402 8.682129 9.843449 11.070355 10.048422 12.130980 11.167252 12.261028 12.890012 3.811417 4.154337 4.980707 2.535817 2.479459 3.773203 4.216033 0.000000 11.268615 2.171243 2.834683 3.371960 2.175633 2.776134 1.122107 4.263189 5.263407 6.465945 7.605325 8.959299 10.093923 7.606864 9.387296 10.046719 8.901682 11.404703 10.769766 11.722371 12.729272 2.614315 4.052045 4.189501 2.473027 3.086131 2.611924 3.773956 1.796544 0.000000 7.407698 4.906087 2.171598 3.514981 2.698513 4.713784 4.159149 1.111843 2.151374 3.238795 4.551320 5.614434 6.922761 5.144443 5.723469 7.293817 6.526325 8.044185 7.033823 8.111767 8.841691 2.531896 3.772543 3.854758 2.481773 2.992797 4.944396 5.630752 4.825025 4.387751 0.000000 6.556702 4.510118 2.188672 2.800385 2.845023 4.221470 4.251283 1.108511 2.159623 2.678154 4.157671 5.078064 6.481766 5.005698 4.996797 7.030587 6.407971 7.516596 6.282512 7.453229 8.000157 3.092747 2.565986 3.148955 3.222861 2.618112 4.792502 4.889906 4.932209 4.821892 1.782719 0.000000 11.681724 1.027813 3.912648 3.386030 3.385408 2.101355 2.100030 5.375993 6.330506 7.204959 8.324702 9.577264 10.698513 8.395020 9.930240 10.709283 9.646109 11.940929 11.245875 12.202071 13.098398 4.171716 3.635741 4.246127 4.243178 3.637715 2.560810 2.387740 2.387029 2.559817 5.898172 5.533925 0.000000 7.086268 5.636275 2.883549 3.558198 4.271570 4.765519 5.307509 2.222362 1.102027 2.132381 2.782729 4.151032 5.158734 2.810571 4.881140 5.138814 4.143872 6.488671 6.252240 6.963578 8.503537 2.613023 4.179398 3.126671 4.401003 4.825399 4.633064 5.491560 6.283186 5.221479 2.582466 3.122468 6.556912 0.000000 4.569680 6.284913 3.941795 3.990567 5.079332 5.521468 6.333024 2.749911 2.108119 1.099355 2.206284 2.782745 4.205427 3.431935 2.707060 4.952683 4.649461 5.161465 4.039073 5.116640 6.025547 4.530897 3.764958 3.627021 5.492921 4.945580 5.972123 5.897756 7.155788 6.772910 3.466776 2.408238 7.267860 3.090115 0.000000 7.060164 6.794319 4.555866 4.521162 6.092191 5.554159 6.863088 4.155836 2.768070 2.712239 2.162686 3.454912 3.927631 1.095611 4.684414 3.426567 2.177226 5.358718 5.909183 6.203018 8.355332 4.248089 5.122154 3.592879 6.445639 6.602624 5.298607 5.930451 7.933541 6.730812 4.775194 4.796450 7.597074 2.268169 3.728535 0.000000 2.533401 8.330694 5.945163 6.074005 6.978524 7.601854 8.324025 4.583508 3.847919 2.665476 2.794806 2.203078 3.479727 4.187756 1.092935 4.692914 4.968750 3.916296 2.139443 3.435388 3.994450 6.486928 5.766621 5.671507 7.247553 6.748679 8.048457 7.927652 9.081563 8.773828 4.999522 4.167282 9.317155 4.631796 2.087672 4.909110 0.000000 6.301767 10.871350 8.633573 8.455617 10.143152 9.581940 11.063061 7.835000 6.346251 5.451627 3.972082 3.486908 2.186122 3.445573 4.658653 1.096558 2.171477 2.716963 4.904462 4.109106 6.987838 8.507475 8.732959 7.462909 10.470760 10.436960 9.453268 9.713359 12.107500 11.034911 8.365180 8.126536 11.677022 6.157609 6.030312 4.337490 5.636576 0.000000 7.560710 9.139516 7.045964 6.889059 8.583620 7.803649 9.297736 6.585056 5.120973 4.693291 3.459551 3.956684 3.449475 2.183846 5.384243 2.166833 1.095458 4.656858 6.194768 5.898968 8.580718 6.685943 7.430396 5.868619 8.914651 9.083017 7.462204 8.008266 10.382362 9.097346 7.136658 7.142116 9.870187 4.617457 5.579830 2.493524 6.047808 2.510241 0.000000 4.654325 11.924609 9.603478 9.453928 11.001748 10.761325 12.109749 8.534499 7.179700 6.002947 4.683283 3.473626 2.179534 4.891246 3.921196 2.707636 4.097705 1.096663 3.434739 2.159918 4.944055 9.720742 9.468228 8.577930 11.315468 11.072428 10.857450 10.873496 13.073324 12.270718 9.019640 8.544621 12.802732 7.309823 6.198734 5.965578 5.012861 2.467976 4.805503 0.000000 2.785565 12.296477 9.974907 9.894153 11.181068 11.328582 12.439845 8.710470 7.618185 6.331092 5.420723 3.965828 3.457477 6.193761 3.455204 4.653342 5.887937 2.161126 2.204785 1.093960 2.576220 10.328696 9.660302 9.206208 11.465393 11.024883 11.641562 11.459398 13.282343 12.787742 9.122667 8.440301 13.228261 8.046701 6.127341 7.274601 4.335523 4.796816 6.812772 2.485069 0.000000 2.046328 12.370829 10.218551 10.282588 11.022662 11.774128 12.408820 8.828639 8.280272 7.118811 6.949619 5.740693 6.129666 8.186434 4.421835 7.551105 8.456391 5.349517 3.332919 3.961252 1.100019 10.866189 9.743988 9.946957 11.233102 10.552522 12.354911 11.965959 13.014099 12.997240 9.081973 8.195644 13.328406 9.041449 6.437062 9.106240 4.456391 8.038983 9.523919 6.040756 3.670116 0.000000 2.135171 12.788762 10.410502 10.537068 11.382235 12.049370 12.776146 8.987489 8.181770 6.995367 6.501774 5.151434 5.193178 7.567345 4.083471 6.536220 7.591273 4.201059 2.784295 2.872993 1.107571 10.896216 10.169580 10.061486 11.540943 11.076919 12.484071 12.285255 13.480217 13.228430 9.209433 8.553797 13.765982 8.761462 6.563864 8.573737 4.485853 6.869841 8.603497 4.728917 2.376267 1.803590 0.000000 2.135462 12.451081 10.353436 10.221096 11.345902 11.670027 12.641351 9.061274 8.288962 6.994125 6.518873 5.167758 5.215972 7.592686 4.097856 6.568827 7.625851 4.218992 2.792298 2.879684 1.107584 10.930349 9.741996 9.715727 11.671070 10.961550 12.188724 11.749043 13.354878 13.175772 9.477476 8.514559 13.377304 8.972029 6.423685 8.589641 4.508885 6.904397 8.640327 4.748530 2.370043 1.803327 1.810088 0.000000 C19H23NO 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 0 258.20939999999985 AuxInfo=1/0/N:21,9,17,8,10,14,16,18,20,4,5,6,7,15,3,11,13,19,12,2,1/E:(10,11)(12,13)/CRV:2.3,3.3,5.3,6.3,7.3,8.3,9.3,14.3,16.3,17.3,18.3,19.3/rA:44ONCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s2s4;s2s5;s3;s8;s9;s10;s11;s12;s11;s12;s13;s14s16;s13;s1s15;s18s19;s1;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s2;s9;s10;s14;s15;s16;s17;s18;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5709169 0.1101948 0.0971269 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= 14878 NPrTT= 75201 LenC2= 12098 LenP2D= 37790. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 3.59D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 247 247 247 247 247 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -866.257323674031 -866.364892479694 -0.107568805663 -866.575424552045 -0.210532072351 -866.584487305050 -0.009062753005 -866.595349003945 -0.010861698895 -866.596754857472 -0.001405853527 -866.596800730816 -0.000045873344 -866.596812785368 -0.000012054552 -866.596917841818 -0.000105056450 -866.596917510545 0.000000331273 -866.596918172639 -0.000000662094 -866.596918299048 -0.000000126409 -866.596918326085 -0.000000027037 -866.596918327200 -0.000000001115 -866.596918327303 -0.000000000103 -866.596918327284 0.000000000019 -866.596918327 16 8.620500135640e+02 -5.038831958202e+03 1.798053667184e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=549795770. IVT= 218746 IEndB= 218746 NGot= 939524096 MDV= 398215495 LenX= 398215495 LenY= 398149518 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 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= 939523396 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=549589999. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.37D-14 1.00D-09 XBig12= 7.65D+02 1.89D+01. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.37D-14 1.00D-09 XBig12= 1.86D+02 2.06D+00. 132 vectors produced by pass 2 Test12= 1.37D-14 1.00D-09 XBig12= 9.66D-01 6.82D-02. 132 vectors produced by pass 3 Test12= 1.37D-14 1.00D-09 XBig12= 3.67D-04 1.25D-03. 74 vectors produced by pass 4 Test12= 1.37D-14 1.00D-09 XBig12= 3.45D-08 1.57D-05. 5 vectors produced by pass 5 Test12= 1.37D-14 1.00D-09 XBig12= 3.39D-12 1.06D-07. 2 vectors produced by pass 6 Test12= 1.37D-14 1.00D-09 XBig12= 1.85D-15 2.91D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 609 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 237.25 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 335.455 11.932 243.129 -25.081 2.231 133.158 564.429 24.919 503.161 -71.010 -2.097 221.805 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3703.200S 2018-04-10T07:28:14.000+02:00 -18.78986 -13.97007 -9.96224 -9.95054 -9.91433 -9.91115 -9.91060 -9.90957 -9.90957 -9.90834 -9.90761 -9.89980 -9.89908 -9.89812 -9.89791 -9.89588 -9.89560 -9.89530 -9.89154 -9.88278 -9.87869 -0.96500 -0.81645 -0.79079 -0.74662 -0.73204 -0.71167 -0.68517 -0.67290 -0.66956 -0.65765 -0.62819 -0.60743 -0.56702 -0.55202 -0.54845 -0.54236 -0.52304 -0.49089 -0.48331 -0.47501 -0.45500 -0.45179 -0.44703 -0.41620 -0.41155 -0.40491 -0.39604 -0.39259 -0.38866 -0.38321 -0.37820 -0.37022 -0.36650 -0.35918 -0.34959 -0.34672 -0.33991 -0.33932 -0.33473 -0.31649 -0.30900 -0.30750 -0.29644 -0.29330 -0.28931 -0.27635 -0.27465 -0.26972 -0.26445 -0.25838 -0.24830 -0.22114 -0.20045 -0.17077 -0.15921 -0.07174 -0.03130 -0.02971 0.02268 0.04498 0.06098 0.07182 0.09012 0.09752 0.09795 0.10285 0.10648 0.11449 0.11714 0.11793 0.13144 0.13350 0.13929 0.14476 0.14534 0.15316 0.15452 0.16034 0.16118 0.16675 0.16888 0.17196 0.18282 0.18370 0.19018 0.19104 0.19752 0.20078 0.20633 0.20943 0.21305 0.22513 0.22990 0.23130 0.23301 0.23866 0.24056 0.25021 0.25216 0.25561 0.26640 0.27073 0.27441 0.28932 0.29158 0.29818 0.30341 0.30864 0.31572 0.31804 0.32196 0.33243 0.33600 0.34179 0.35055 0.35573 0.36166 0.36282 0.36583 0.36871 0.37444 0.37779 0.38123 0.38697 0.38810 0.39585 0.39997 0.40536 0.41050 0.41757 0.42539 0.42993 0.43519 0.43741 0.44481 0.45093 0.46273 0.46672 0.47037 0.48141 0.49497 0.50192 0.50488 0.51322 0.51975 0.53460 0.55632 0.56476 0.56891 0.58344 0.59394 0.60555 0.60999 0.61592 0.62618 0.64306 0.65008 0.66621 0.67879 0.69890 0.71641 0.73411 0.76229 0.76693 0.78612 0.79180 0.82810 0.83003 0.84126 0.85106 0.86020 0.89303 0.90690 0.92090 0.93205 0.95370 0.95496 0.96980 0.97702 0.99104 1.00361 1.00818 1.01260 1.02377 1.04396 1.04646 1.04735 1.05459 1.06968 1.09249 1.09921 1.10885 1.13157 1.13518 1.14883 1.16308 1.17765 1.18494 1.19939 1.20993 1.22866 1.23809 1.27611 1.28095 1.30609 1.35921 1.37948 1.41200 1.44058 1.45952 1.47300 1.48238 1.50075 1.78436 22.28809 22.47388 22.48135 22.51294 22.52545 22.56603 22.59124 22.59377 22.60843 22.62985 22.67472 22.69145 22.69574 22.69953 22.71967 22.75249 22.76378 22.77473 22.80609 31.50433 41.56019 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 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 -0.268171 -0.276412 -0.002287 -0.389650 -0.400970 -0.433823 -0.436956 -0.525719 -0.169935 -0.332620 0.327482 0.191518 0.437321 -0.425026 -0.529395 -0.458841 -0.264150 -0.444268 0.320074 -0.376917 -0.536879 0.191845 0.202631 0.206980 0.186833 0.209071 0.170588 0.213629 0.212680 0.172845 0.201960 0.210422 0.262084 0.227925 0.216782 0.234734 0.251655 0.238876 0.223460 0.234036 0.241300 0.245305 0.220264 0.219719 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 O N C C C C C C C C C C C C C C C C C C C -0.268171 -0.014328 0.189558 0.019962 -0.005066 -0.049607 -0.051431 -0.113337 0.057990 -0.115838 0.327482 0.191518 0.437321 -0.190292 -0.277740 -0.219964 -0.040690 -0.210233 0.320074 -0.135617 0.148409 0.00000 -3.40504340e-01 1.77967675e-01 -3.81490588e-02 3.35454879e+02 1.19319020e+01 2.43129202e+02 -2.50809493e+01 2.23094386e+00 1.33158162e+02 -4.6348 -0.0004 0.0003 0.0006 4.6323 7.8792 20.0163 34.3613 38.2629 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.5840 34.0935 38.2030 66.0937 69.1330 85.4649 123.1561 155.3564 179.8427 193.2522 204.6137 222.4770 226.8947 246.5510 265.0145 304.6860 324.2226 340.9077 372.4317 382.2606 419.5423 429.7057 447.5788 451.1517 477.7999 517.9656 530.1192 538.3422 542.5521 561.8948 626.4381 668.9185 683.3379 686.4154 743.7649 757.9519 776.5240 790.0055 808.6599 828.4396 845.5208 848.1915 871.5675 877.8035 886.5590 895.2118 912.5525 937.3630 951.9447 966.3555 977.4056 980.5230 983.1982 1005.4886 1017.5911 1050.2306 1060.7197 1074.6738 1090.0365 1107.5356 1111.0971 1128.0470 1142.3596 1142.6876 1162.7880 1166.4280 1177.0196 1179.6163 1196.5750 1201.7938 1239.2078 1254.8420 1258.5371 1261.7472 1268.4760 1276.5112 1300.8515 1303.3458 1310.0911 1319.0285 1324.5916 1342.4999 1352.0279 1354.2869 1387.9357 1406.4196 1416.8919 1431.9801 1441.9048 1443.1136 1447.8909 1452.4480 1458.0229 1459.5582 1468.2138 1469.3305 1473.8830 1476.9059 1514.2002 1579.0369 1595.2911 1636.0333 1656.2859 2831.3342 2839.0052 2929.6380 2943.4972 2958.1903 2973.8461 2981.7401 3014.6089 3027.6242 3031.8400 3038.3382 3045.7414 3047.8036 3071.5693 3095.5623 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