Gaussian 09 GINC-KIMIK2027 CBGUSER 000200272 EM64L-G09RevD.01 5-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 321.67579999999975 0 1 AuxInfo=1/0/N:18,19,24,22,23,8,20,21,17,15,11,12,13,9,14,16,7,6,10,1,4,5,3,2/E:(1,2)(4,5)(7,8)/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,13.3,15.3,16.3,17.3,18.3,19.3,21.2/rA:46ClONN2NC3C3CCC3CCC3C3C3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s3;s6;;s3;s2s4s7;s5s8;s2s8;s6;s9;s7;s1s13;s15s16;s5;s5;s14;s14;s20;s21;s22s23;s8;s8;s9;s9;s11;s11;s12;s12;s13;s15;s17;s18;s18;s18;s19;s19;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7648.inp" -scrdir="/scratch/" chk=000200272.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 000200272 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 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 2 2 3 3 3 4 5 5 5 6 6 7 7 8 8 8 8 9 9 9 11 11 12 12 13 13 14 14 15 15 16 17 18 18 18 19 19 19 20 20 21 21 22 22 23 23 24 16 10 12 4 6 9 10 11 18 19 7 13 10 15 11 12 25 26 14 27 28 29 30 31 32 16 33 20 21 17 34 17 35 36 37 38 39 40 41 22 42 23 43 24 44 24 45 46 1.7321 1.3486 1.4778 1.3863 1.3964 1.476 1.3626 1.5008 1.4931 1.4939 1.4415 1.4136 1.4477 1.4038 1.5373 1.5227 1.1097 1.1111 1.5112 1.1162 1.1206 1.1107 1.1127 1.1028 1.1028 1.3798 1.0854 1.4024 1.4012 1.3842 1.0905 1.4187 1.0886 1.0995 1.1021 1.1022 1.102 1.0993 1.1023 1.3968 1.0912 1.3984 1.0882 1.3992 1.089 1.3982 1.089 1.0886 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 10 4 4 6 3 11 11 18 3 3 7 6 6 10 11 11 11 12 12 25 3 3 3 14 14 27 2 2 4 5 5 5 8 8 29 2 2 2 8 8 31 6 6 16 9 9 20 7 7 17 1 1 13 15 15 16 5 5 5 36 36 37 5 5 5 39 39 40 14 14 22 14 14 23 20 20 24 21 21 24 22 22 23 2 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 12 6 9 9 10 18 19 19 7 13 13 10 15 15 12 25 26 25 26 26 14 27 28 27 28 28 4 7 7 8 29 30 29 30 30 8 31 32 31 32 32 16 33 33 20 21 21 17 34 34 13 17 17 16 35 35 36 37 38 37 38 38 39 40 41 40 41 41 22 42 42 23 43 43 24 44 44 24 45 45 23 46 46 115.8711 111.3164 119.5529 127.7632 106.2707 111.1644 110.3748 110.1427 106.8375 131.897 121.2132 104.0497 120.402 135.5466 110.7567 110.9191 109.95 109.7996 110.5302 104.7318 112.0905 107.8499 108.7172 111.6496 109.8491 106.4798 126.1214 122.5146 111.3637 108.6554 113.2489 108.5256 110.3711 109.2861 106.6701 102.2527 107.9049 108.1804 113.8543 113.7744 110.272 115.7328 121.4156 122.8471 119.9052 120.0851 120.0065 118.5638 119.7348 121.7014 118.358 117.3224 124.3195 119.7663 120.8726 119.3611 115.0217 108.8017 109.1547 108.3516 108.3066 106.9051 108.9966 115.103 108.8678 108.5932 106.7616 108.2017 119.8983 119.799 120.3006 119.8368 120.4894 119.6738 120.1399 119.8697 119.9903 120.1825 119.8191 119.9981 119.9354 120.0208 120.0436 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 10 10 10 6 9 4 4 9 9 4 4 4 6 6 6 3 3 18 18 18 19 19 19 11 11 11 19 19 19 11 11 11 18 18 18 3 3 13 13 3 3 7 7 6 6 15 15 6 6 10 10 12 12 12 25 25 25 26 26 26 11 11 11 25 25 25 26 26 26 3 3 27 27 28 28 6 6 33 33 9 9 21 21 9 9 20 20 7 7 34 34 1 1 13 13 14 14 42 42 14 14 43 43 20 20 44 44 21 21 45 45 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 10 10 12 12 12 4 4 6 6 6 6 9 9 9 9 9 9 10 10 11 11 11 11 11 11 18 18 18 18 18 18 19 19 19 19 19 19 7 7 7 7 13 13 13 13 10 10 10 10 15 15 15 15 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 16 16 16 16 20 20 20 20 21 21 21 21 17 17 17 17 17 17 17 17 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 4 7 8 31 32 10 10 7 13 7 13 14 27 28 14 27 28 2 7 8 29 30 8 29 30 36 37 38 36 37 38 39 40 41 39 40 41 10 15 10 15 16 33 16 33 2 4 2 4 17 34 17 34 5 29 30 5 29 30 5 29 30 2 31 32 2 31 32 2 31 32 20 21 20 21 20 21 1 17 1 17 22 42 22 42 23 43 23 43 16 35 16 35 15 35 15 35 24 44 24 44 24 45 24 45 23 46 23 46 22 46 22 46 -1.3339 178.451 -178.9195 60.7446 -58.5531 3.9532 171.6234 -4.1202 178.5633 -170.5302 12.1532 -99.1874 137.5147 22.4418 66.2384 -57.0595 -172.1324 177.5907 -2.2145 -77.511 45.5079 163.7524 159.9617 -77.0195 41.2251 -62.724 175.5431 59.2195 59.9373 -61.7955 -178.1192 -61.9098 60.344 -178.0119 174.9658 -62.7803 58.8638 2.55 -177.0529 -179.7853 0.6118 176.5374 -4.2139 -0.4591 178.7895 179.9687 -0.2178 -0.5204 179.293 -0.3329 179.6048 -179.7828 0.1549 -172.3597 62.9059 -54.1028 65.4539 -59.2805 -176.2892 -49.91 -174.6445 68.3468 -169.6803 -53.5751 73.9247 -46.8421 69.2631 -163.2371 68.2088 -175.6861 -48.1862 63.0094 -117.6472 -175.8584 3.4851 -57.9686 121.3748 179.9184 0.0627 0.6816 -179.1741 179.2428 -1.2935 -0.1011 179.3625 -179.0745 0.9383 0.2683 -179.7189 -0.0567 -179.9634 -179.9931 0.1001 -179.6566 0.2516 0.2005 -179.8913 -0.1107 179.7869 -179.5716 0.3261 -0.2245 179.9901 179.7628 -0.0226 0.1549 179.9984 -179.7426 0.1008 0.0133 -179.8302 179.7983 -0.0452 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 254 276 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 46 46 46 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= 18528 NPrTT= 93234 LenC2= 14690 LenP2D= 44666. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 4.61D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Using GEDIIS/GDIIS optimizer. local minimum Step number 31 out of a maximum of 254 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00080 0.00165 0.00197 0.00269 0.00377 0.00460 0.00541 0.00588 0.00911 0.01456 0.01672 0.01734 0.01830 0.01956 0.01978 0.02010 0.02039 0.02082 0.02096 0.02103 0.02104 0.02109 0.02111 0.02118 0.02150 0.02167 0.02174 0.02201 0.02305 0.03119 0.03688 0.03722 0.04293 0.04744 0.04951 0.05415 0.05521 0.05688 0.06334 0.06857 0.06896 0.07157 0.07296 0.08078 0.09223 0.10039 0.11034 0.11812 0.12710 0.13024 0.13574 0.14757 0.15411 0.15890 0.15968 0.15980 0.15994 0.15998 0.16002 0.16014 0.16021 0.16036 0.16060 0.16082 0.16206 0.17616 0.18549 0.19665 0.20629 0.20987 0.21884 0.21967 0.22200 0.22750 0.23044 0.23488 0.23662 0.24377 0.24548 0.24981 0.25088 0.25227 0.26264 0.26742 0.27886 0.29510 0.30744 0.31322 0.31679 0.31989 0.32350 0.32421 0.32498 0.32559 0.32798 0.33234 0.33343 0.33397 0.33406 0.33436 0.33460 0.33569 0.33746 0.34444 0.34668 0.34766 0.34929 0.34937 0.34967 0.35002 0.35043 0.35204 0.35418 0.35554 0.35987 0.36037 0.37285 0.41254 0.41600 0.41686 0.41735 0.43699 0.44361 0.44977 0.45340 0.45804 0.45970 0.46865 0.47313 0.49817 0.50807 0.53445 RFO step: Lambda=-1.70052726D-08. 1 2 3 0.00164139 0.00000175 0.00000000 0.00000101 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 A80 A81 A82 A83 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 3.45427 2.60288 2.81166 2.67541 2.62111 2.76687 2.56427 2.80022 2.79199 2.79294 2.71705 2.68008 2.72406 2.67609 2.91796 2.88857 2.08858 2.08776 2.88915 2.09277 2.08686 2.12465 2.09434 2.09351 2.09292 2.64671 2.06405 2.67872 2.67500 2.65740 2.06704 2.69262 2.06555 2.11859 2.08703 2.08385 2.08768 2.11774 2.08756 2.66744 2.07190 2.67261 2.07449 2.67452 2.07083 2.67028 2.07064 2.07049 2.02074 1.94686 2.08128 2.25505 1.83089 1.97746 1.94819 1.94741 1.86526 2.29076 2.12715 1.82116 2.09988 2.36213 1.93668 1.93834 1.90044 1.89188 1.91789 1.87772 1.99068 1.91304 1.83567 1.91634 1.92838 1.87507 2.15611 2.16650 1.96058 1.97211 1.94729 1.87207 1.90802 1.89821 1.86195 1.86243 1.89638 1.89531 1.96024 1.96059 1.88706 2.01877 2.14105 2.12325 2.10568 2.09754 2.07958 2.07030 2.10629 2.10660 2.06334 2.05389 2.16596 2.08430 2.11272 2.08616 1.97284 1.90765 1.92911 1.88550 1.88761 1.87832 1.91500 1.98105 1.91283 1.88499 1.88436 1.88293 2.10066 2.08449 2.09801 2.10441 2.08927 2.08950 2.09887 2.09131 2.09301 2.09461 2.09261 2.09594 2.08822 2.09746 2.09749 -0.02724 3.11339 3.14146 1.02412 -1.02457 0.00500 -3.13643 -0.00700 3.14016 3.13441 -0.00162 -1.95899 2.16766 0.15660 1.18280 -0.97374 -2.98479 3.13977 -0.00096 -1.15187 1.00641 3.03959 2.91521 -1.20970 0.82349 -1.05361 3.12906 1.06488 1.16291 -0.93761 -3.00179 -0.99739 1.11317 -3.06366 3.05348 -1.11915 0.98721 0.00595 -3.13090 -3.14057 0.00577 3.12860 -0.02967 -0.00672 3.11819 3.13935 -0.00311 -0.00808 3.13265 -0.00085 3.13918 -3.13590 0.00413 -3.01481 1.08862 -0.93815 1.16278 -1.01698 -3.04375 -0.90174 -3.08150 1.17491 -3.10375 -1.02751 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0.00001 0.00002 -0.00002 0.00000 -0.00003 0.00001 0.00002 0.00008 0.00001 -0.00002 0.00000 0.00003 -0.00010 0.00009 0.00006 -0.00001 -0.00002 -0.00006 -0.00007 0.00002 -0.00006 0.00004 -0.00013 0.00003 0.00006 0.00002 0.00002 0.00001 -0.00003 -0.00001 -0.00003 0.00000 0.00000 0.00005 0.00000 -0.00004 0.00005 0.00007 -0.00007 -0.00001 0.00000 -0.00003 0.00003 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00001 0.00004 -0.00003 0.00001 -0.00004 0.00001 0.00001 0.00004 -0.00006 -0.00001 0.00005 -0.00004 0.00000 -0.00003 0.00003 0.00002 -0.00001 -0.00001 -0.00002 0.00003 0.00000 0.00048 0.00014 -0.00021 -0.00019 -0.00023 -0.00014 -0.00011 -0.00005 0.00011 -0.00009 0.00007 -0.00086 -0.00095 -0.00089 -0.00082 -0.00091 -0.00085 -0.00002 0.00028 -0.00074 -0.00079 -0.00073 -0.00075 -0.00080 -0.00074 -0.00041 -0.00043 -0.00041 -0.00038 -0.00039 -0.00037 -0.00004 0.00001 0.00002 -0.00001 0.00004 0.00005 0.00020 0.00019 0.00006 0.00005 -0.00017 -0.00019 0.00001 -0.00002 -0.00001 -0.00031 0.00001 -0.00029 -0.00009 0.00001 -0.00011 -0.00001 -0.00045 -0.00041 -0.00044 -0.00051 -0.00047 -0.00050 -0.00037 -0.00033 -0.00037 0.00008 0.00005 0.00013 0.00013 0.00011 0.00018 0.00003 0.00001 0.00008 -0.00202 -0.00228 -0.00188 -0.00215 -0.00202 -0.00228 -0.00001 -0.00003 0.00002 0.00000 -0.00023 -0.00030 0.00003 -0.00004 0.00034 0.00037 0.00008 0.00011 0.00007 0.00006 -0.00003 -0.00004 -0.00003 -0.00002 -0.00001 0.00000 -0.00012 -0.00004 -0.00006 0.00002 -0.00009 0.00001 -0.00012 -0.00002 0.00011 0.00005 0.00003 -0.00003 0.00000 0.00006 -0.00010 -0.00004 3.45426 2.60284 2.81168 2.67547 2.62109 2.76683 2.56426 2.80020 2.79200 2.79296 2.71703 2.68010 2.72409 2.67608 2.91795 2.88857 2.08860 2.08777 2.88916 2.09280 2.08686 2.12463 2.09434 2.09351 2.09291 2.64671 2.06404 2.67870 2.67501 2.65742 2.06704 2.69262 2.06554 2.11856 2.08703 2.08387 2.08769 2.11771 2.08757 2.66747 2.07190 2.67261 2.07448 2.67451 2.07083 2.67029 2.07065 2.07049 2.02073 1.94687 2.08133 2.25498 1.83085 1.97738 1.94825 1.94741 1.86528 2.29074 2.12715 1.82113 2.09989 2.36215 1.93676 1.93835 1.90042 1.89188 1.91792 1.87762 1.99077 1.91311 1.83566 1.91632 1.92831 1.87500 2.15612 2.16644 1.96062 1.97198 1.94732 1.87213 1.90804 1.89823 1.86196 1.86240 1.89637 1.89528 1.96025 1.96059 1.88711 2.01876 2.14100 2.12329 2.10575 2.09747 2.07957 2.07030 2.10625 2.10663 2.06335 2.05388 2.16595 2.08429 2.11272 2.08617 1.97283 1.90765 1.92911 1.88551 1.88761 1.87830 1.91502 1.98109 1.91280 1.88500 1.88432 1.88294 2.10067 2.08454 2.09796 2.10441 2.08931 2.08947 2.09887 2.09128 2.09304 2.09463 2.09260 2.09593 2.08820 2.09749 2.09749 -0.02676 3.11353 3.14125 1.02393 -1.02480 0.00485 -3.13654 -0.00704 3.14027 3.13433 -0.00155 -1.95985 2.16671 0.15572 1.18198 -0.97464 -2.98564 3.13975 -0.00068 -1.15261 1.00562 3.03886 2.91446 -1.21050 0.82275 -1.05403 3.12863 1.06447 1.16253 -0.93800 -3.00216 -0.99743 1.11318 -3.06364 3.05347 -1.11910 0.98726 0.00615 -3.13071 -3.14051 0.00582 3.12844 -0.02986 -0.00671 3.11818 3.13934 -0.00342 -0.00807 3.13235 -0.00094 3.13919 -3.13601 0.00413 -3.01526 1.08821 -0.93860 1.16227 -1.01745 -3.04425 -0.90212 -3.08184 1.17455 -3.10367 -1.02746 1.10443 -0.97074 1.10547 -3.04582 1.07671 -3.13026 -0.99837 0.77731 -2.39455 2.93220 -0.23966 -1.28601 1.82531 3.14103 0.00320 0.01595 -3.12187 3.11125 -0.03783 -0.00038 3.13373 -3.10604 0.03603 0.00574 -3.13538 -0.00251 3.14110 3.14054 0.00097 -3.13647 0.00314 0.00138 3.14098 -0.00455 3.13709 -3.13859 0.00305 -0.00617 -3.13971 3.13494 0.00141 0.00413 3.14034 -3.13752 -0.00130 0.00120 -3.13501 3.13472 -0.00149 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000005 0.008244 0.001641 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.282931e-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 2 2 3 3 3 4 5 5 5 6 6 7 7 8 8 8 8 9 9 9 11 11 12 12 13 13 14 14 15 15 16 17 18 18 18 19 19 19 20 20 21 21 22 22 23 23 24 16 10 12 4 6 9 10 11 18 19 7 13 10 15 11 12 25 26 14 27 28 29 30 31 32 16 33 20 21 17 34 17 35 36 37 38 39 40 41 22 42 23 43 24 44 24 45 46 1.8279 1.3774 1.4879 1.4158 1.387 1.4642 1.357 1.4818 1.4775 1.478 1.4378 1.4182 1.4415 1.4161 1.5441 1.5286 1.1052 1.1048 1.5289 1.1074 1.1043 1.1243 1.1083 1.1078 1.1075 1.4006 1.0922 1.4175 1.4156 1.4062 1.0938 1.4249 1.093 1.1211 1.1044 1.1027 1.1048 1.1207 1.1047 1.4115 1.0964 1.4143 1.0978 1.4153 1.0958 1.4131 1.0957 1.0957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 10 4 4 6 3 11 11 18 3 3 7 6 6 10 11 11 11 12 12 25 3 3 3 14 14 27 2 2 4 5 5 5 8 8 29 2 2 2 8 8 31 6 6 16 9 9 20 7 7 17 1 1 13 15 15 16 5 5 5 36 36 37 5 5 5 39 39 40 14 14 22 14 14 23 20 20 24 21 21 24 22 22 23 2 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 12 6 9 9 10 18 19 19 7 13 13 10 15 15 12 25 26 25 26 26 14 27 28 27 28 28 4 7 7 8 29 30 29 30 30 8 31 32 31 32 32 16 33 33 20 21 21 17 34 34 13 17 17 16 35 35 36 37 38 37 38 38 39 40 41 40 41 41 22 42 42 23 43 43 24 44 44 24 45 45 23 46 46 115.7796 111.547 119.2484 129.2046 104.9025 113.2999 111.6228 111.5782 106.8715 131.2511 121.8767 104.3448 120.3144 135.3401 110.9635 111.0588 108.8869 108.3965 109.8868 107.5856 114.0574 109.6093 105.1762 109.7982 110.4878 107.4335 123.5357 124.1314 112.3328 112.9936 111.5716 107.262 109.3216 108.7592 106.6819 106.7094 108.6543 108.5934 112.3137 112.3333 108.1203 115.6667 122.6731 121.6531 120.6467 120.1802 119.1511 118.6196 120.6812 120.6991 118.2205 117.679 124.1002 119.4214 121.0502 119.5284 113.0352 109.3002 110.5296 108.0312 108.1521 107.6198 109.7217 113.506 109.5972 108.0021 107.966 107.884 120.3588 119.4326 120.2072 120.574 119.7062 119.7198 120.2561 119.8233 119.9206 120.0122 119.8977 120.0886 119.6464 120.1757 120.1772 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 10 10 10 6 9 4 4 9 9 4 4 4 6 6 6 3 3 18 18 18 19 19 19 11 11 11 19 19 19 11 11 11 18 18 18 3 3 13 13 3 3 7 7 6 6 15 15 6 6 10 10 12 12 12 25 25 25 26 26 26 11 11 11 25 25 25 26 26 26 3 3 27 27 28 28 6 6 33 33 9 9 21 21 9 9 20 20 7 7 34 34 1 1 13 13 14 14 42 42 14 14 43 43 20 20 44 44 21 21 45 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 10 10 12 12 12 4 4 6 6 6 6 9 9 9 9 9 9 10 10 11 11 11 11 11 11 18 18 18 18 18 18 19 19 19 19 19 19 7 7 7 7 13 13 13 13 10 10 10 10 15 15 15 15 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 16 16 16 16 20 20 20 20 21 21 21 21 17 17 17 17 17 17 17 17 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 4 7 8 31 32 10 10 7 13 7 13 14 27 28 14 27 28 2 7 8 29 30 8 29 30 36 37 38 36 37 38 39 40 41 39 40 41 10 15 10 15 16 33 16 33 2 4 2 4 17 34 17 34 5 29 30 5 29 30 5 29 30 2 31 32 2 31 32 2 31 32 20 21 20 21 20 21 1 17 1 17 22 42 22 42 23 43 23 43 16 35 16 35 15 35 15 35 24 44 24 44 24 45 24 45 23 46 23 46 22 46 22 -1.5607 178.3839 179.9923 58.6776 -58.7034 0.2862 -179.7044 -0.4009 179.9178 179.5886 -0.0928 -112.242 124.1977 8.9727 67.7692 -55.7911 -171.016 179.8954 -0.055 -65.9971 57.663 174.156 167.0292 -69.3107 47.1823 -60.3675 179.282 61.0129 66.6296 -53.7209 -171.99 -57.1462 63.7801 -175.5348 174.9515 -64.1223 56.5629 0.3407 -179.3872 -179.9415 0.3306 179.2556 -1.6998 -0.3853 178.6593 179.8714 -0.1785 -0.4628 179.4874 -0.0489 179.8619 -179.6739 0.2369 -172.7358 62.3732 -53.7523 66.6223 -58.2687 -174.3942 -51.666 -176.557 67.3175 -177.8316 -58.872 63.2721 -55.6269 63.3327 -174.5232 61.6894 -179.351 -57.2069 44.6523 -137.0669 168.1104 -13.6088 -73.5675 104.7133 179.9681 0.1853 0.9129 -178.87 178.2749 -2.1504 -0.0234 179.5513 -177.9823 2.0432 0.3241 -179.6504 -0.1475 179.9687 179.9417 0.058 -179.7048 0.1808 0.0792 179.9648 -0.2535 179.7448 -179.8249 0.1735 -0.3485 -179.8926 179.626 0.0819 0.2301 179.9254 -179.7682 -0.0729 0.0692 -179.6261 179.6124 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 321.67579999999975 AuxInfo=1/0/N:18,19,24,22,23,8,20,21,17,15,11,12,13,9,14,16,7,6,10,1,4,5,3,2/E:(1,2)(4,5)(7,8)/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,13.3,15.3,16.3,17.3,18.3,19.3,21.2/rA:46ClONN2NC3C3CCC3CCC3C3C3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s3;s6;;s3;s2s4s7;s5s8;s2s8;s6;s9;s7;s1s13;s15s16;s5;s5;s14;s14;s20;s21;s22s23;s8;s8;s9;s9;s11;s11;s12;s12;s13;s15;s17;s18;s18;s18;s19;s19;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.910585 0.000000 5.237656 3.512372 0.000000 6.260584 2.417014 1.386320 0.000000 11.618889 4.801458 7.978896 6.624760 0.000000 3.969659 3.576646 1.396423 2.297682 8.344679 0.000000 4.490899 2.452194 2.279074 2.321593 7.240822 1.441534 0.000000 9.202703 2.336194 5.589692 4.278642 2.468094 5.880430 4.782926 0.000000 5.841589 4.841473 1.476026 2.473675 9.012865 2.579371 3.718638 6.730758 0.000000 5.895901 1.348577 2.199358 1.362631 6.068074 2.277512 1.447687 3.606466 3.593533 0.000000 10.637052 3.729172 6.643183 5.266423 1.500775 7.141193 6.169712 1.537269 7.596139 4.877852 0.000000 8.256785 1.477841 4.158887 2.806202 3.821094 4.638360 3.766367 1.522708 5.229710 2.396235 2.518135 0.000000 2.678504 4.870327 2.566058 3.685429 9.669375 1.413592 2.487624 7.201523 3.254819 3.634268 8.510763 6.021970 0.000000 5.951306 5.571813 2.477893 3.375911 9.694100 3.215706 4.360679 7.447482 1.511168 4.361313 8.262373 5.986101 3.609588 0.000000 3.990681 3.178371 3.608308 3.708303 7.682994 2.469169 1.403790 5.328733 4.990101 2.639648 6.820539 4.642236 2.884527 5.511150 0.000000 1.732129 5.189405 3.725388 4.607297 9.928221 2.365517 2.759727 7.495700 4.603282 4.165936 8.916077 6.524964 1.379771 4.895650 2.424593 0.000000 2.696115 4.532962 4.162511 4.652585 9.062402 2.795266 2.396803 6.712488 5.342532 3.817681 8.200927 5.978573 2.474664 5.727718 1.384169 1.418746 0.000000 11.799128 5.229878 8.533199 7.222392 1.493149 8.755626 7.569048 3.097115 9.622490 6.527058 2.469805 4.495310 10.018366 10.128695 7.848131 10.155310 9.194781 0.000000 12.969020 6.087145 9.040121 7.661990 1.493879 9.549655 8.536773 3.772038 9.945476 7.281461 2.458686 4.927863 10.911089 10.648901 9.074672 11.261181 10.457461 2.448963 0.000000 6.754275 5.398810 3.080109 3.486324 9.142246 3.832922 4.636820 7.035410 2.522639 4.394281 7.711241 5.652450 4.451613 1.402438 5.784188 5.588098 6.187675 9.450401 10.067167 0.000000 5.711907 6.789859 3.541899 4.647838 11.056891 3.940583 5.241799 8.771626 2.523883 5.522576 9.639504 7.324906 3.826352 1.401223 6.207887 5.046141 6.121933 11.455624 12.038203 2.428122 0.000000 7.279808 6.502628 4.382043 4.804729 10.072507 4.918891 5.693666 8.061563 3.806462 5.572161 8.677542 6.772382 5.308524 2.422991 6.684445 6.320617 6.957930 10.231256 10.991074 1.396825 2.799453 0.000000 6.330590 7.695861 4.718912 5.703121 11.834792 5.005508 6.197666 9.612157 3.808008 6.498907 10.425702 8.218103 4.800572 2.422507 7.056358 5.851449 6.902955 12.104892 12.817536 2.798310 1.398350 2.421828 0.000000 7.089351 7.572795 5.060829 5.769671 11.389292 5.422307 6.395301 9.298310 4.309551 6.521858 9.996626 7.979841 5.460896 2.798458 7.271950 6.441138 7.288958 11.545851 12.340628 2.423148 2.424090 1.399216 1.398181 0.000000 9.005042 2.450921 5.856939 4.632211 2.774348 5.951545 4.737424 1.109727 7.072663 3.757958 2.193833 2.166773 7.193280 7.629575 5.073840 7.340220 6.439581 2.832249 4.218575 7.129018 8.904960 8.032319 9.641342 9.252370 0.000000 9.228287 2.647211 5.930334 4.699439 2.634921 6.106131 4.939152 1.111083 7.146841 3.910017 2.182491 2.177112 7.367043 8.013848 5.329762 7.556476 6.690672 3.422530 3.909893 7.762748 9.299034 8.861310 10.232505 10.038491 1.758718 0.000000 5.550983 5.554351 2.105823 3.276053 9.820298 2.866812 4.158279 7.513151 1.116172 4.268464 8.436470 6.033048 3.164381 2.184956 5.300593 4.522699 5.443411 10.491362 10.751750 3.456270 2.632080 4.606402 4.027434 4.834614 7.890906 7.806521 0.000000 6.920144 4.961833 2.120381 2.561672 8.683485 3.450630 4.364313 6.552518 1.120621 3.880305 7.227970 5.030644 4.302078 2.165507 5.722151 5.622192 6.244320 9.405632 9.478516 2.818212 3.262060 4.135483 4.449065 4.799989 7.034119 7.002467 1.792005 0.000000 10.814283 4.028516 6.682764 5.315780 2.191320 7.253039 6.372910 2.187584 7.524935 5.058071 1.110687 2.798238 8.625917 8.010887 7.099196 9.098557 8.456069 2.670303 2.899780 7.293462 9.391173 8.138303 10.057865 9.498780 2.537502 3.105505 8.457461 7.135195 0.000000 10.925624 4.083511 6.625981 5.252214 2.133426 7.280127 6.445220 2.175116 7.458728 5.080175 1.112674 2.711452 8.675362 8.247509 7.230271 9.196937 8.591779 3.406028 2.547467 7.790172 9.637091 8.841928 10.502562 10.149108 3.105608 2.569120 8.242666 6.956789 1.783450 0.000000 8.460438 2.098140 4.093375 2.744635 4.199268 4.731411 4.052329 2.211993 4.975612 2.667317 2.771195 1.102769 6.120788 5.512312 5.050186 6.744029 6.327250 4.718095 5.194038 4.964269 6.884843 5.991971 7.656340 7.273619 2.618917 3.123228 5.912812 4.716828 2.599331 3.000154 0.000000 8.429729 2.101709 4.049964 2.734394 4.223324 4.707615 4.030393 2.211047 5.000708 2.655844 2.931227 1.102799 6.094395 5.973957 5.022923 6.713990 6.296304 5.170034 5.127681 5.823872 7.308787 7.059831 8.325444 8.219427 3.101155 2.501227 5.693781 4.655248 3.363125 2.691241 1.809693 0.000000 2.857633 5.760156 2.914947 4.225900 10.527598 2.185345 3.477705 8.064888 3.089415 4.459563 9.302736 6.793380 1.085372 3.285464 3.969820 2.169414 3.464830 10.921616 11.715238 4.353073 3.150703 5.118260 4.149646 5.035517 8.114673 8.269329 2.749773 4.183653 9.368621 9.396590 6.803761 6.782605 0.000000 4.862069 3.034323 4.440546 4.249536 7.082865 3.456594 2.162925 4.871832 5.878898 2.978789 6.394975 4.494647 3.974935 6.417988 1.090468 3.427324 2.165962 7.149929 8.520858 6.546857 7.201024 7.428092 8.012162 8.116461 4.488417 4.779683 6.260568 6.507383 6.744519 6.909414 5.018799 4.992708 5.060233 0.000000 2.810199 5.308365 5.250527 5.694178 9.597750 3.882856 3.395556 7.348241 6.420338 4.764113 8.863720 6.781755 3.437468 6.756859 2.155753 2.170791 1.088578 9.632591 11.030310 7.188545 7.069369 7.873517 7.768553 8.146675 6.977929 7.249258 6.483113 7.331555 9.156183 9.321373 7.183042 7.150502 4.336203 2.515793 0.000000 12.209154 5.670958 8.782179 7.468751 2.197061 9.081662 7.974139 3.647393 9.774244 6.889033 2.814867 4.849979 10.357176 10.146578 8.335755 10.563035 9.670317 1.099477 2.770110 9.337269 11.474854 10.007674 12.023205 11.351376 3.342068 4.216089 10.712160 9.522198 2.565660 3.732547 4.823021 5.581067 11.215652 7.705502 10.149117 0.000000 12.571378 6.129546 9.514405 8.216940 2.122426 9.673574 8.432045 4.005109 10.644032 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AuxInfo=1/0/N:18,19,24,22,23,8,20,21,17,15,11,12,13,9,14,16,7,6,10,1,4,5,3,2/E:(1,2)(4,5)(7,8)/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,13.3,15.3,16.3,17.3,18.3,19.3,21.2/rA:46ClONN2NC3C3CCC3CCC3C3C3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s3;s6;;s3;s2s4s7;s5s8;s2s8;s6;s9;s7;s1s13;s15s16;s5;s5;s14;s14;s20;s21;s22s23;s8;s8;s9;s9;s11;s11;s12;s12;s13;s15;s17;s18;s18;s18;s19;s19;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.071479 0.000000 5.329740 3.534381 0.000000 6.390293 2.409077 1.415766 0.000000 11.978547 4.942407 8.019567 6.618012 0.000000 4.078718 3.608946 1.387029 2.317465 8.469406 0.000000 4.611918 2.490635 2.269074 2.325045 7.431470 1.437800 0.000000 9.469760 2.420343 5.640838 4.283811 2.523420 5.974884 4.910380 0.000000 5.926869 4.847961 1.464164 2.484716 8.967730 2.575845 3.708675 6.734724 0.000000 6.010705 1.377385 2.198601 1.356954 6.198543 2.274253 1.441511 3.700814 3.585097 0.000000 10.875254 3.809269 6.634546 5.221739 1.481812 7.190942 6.271594 1.544117 7.523827 4.947427 0.000000 8.410944 1.487868 4.168498 2.782175 3.858631 4.659515 3.800314 1.528563 5.211720 2.427658 2.531737 0.000000 2.779230 4.914568 2.555260 3.709014 9.828933 1.418237 2.496473 7.318360 3.248363 3.638161 8.581362 6.052745 0.000000 5.990894 5.778838 2.511236 3.536117 9.891276 3.279475 4.487166 7.667949 1.528874 4.525931 8.437270 6.174750 3.591213 0.000000 4.108026 3.224891 3.609727 3.721918 7.965117 2.475500 1.416125 5.500049 4.993178 2.643363 6.985295 4.693909 2.901606 5.643362 0.000000 1.827922 5.252797 3.735493 4.646877 10.174670 2.386154 2.784489 7.659873 4.618115 4.185842 9.051739 6.583040 1.400576 4.928392 2.444649 0.000000 2.791286 4.601326 4.176356 4.689756 9.370503 2.815431 2.427066 6.904820 5.358940 3.841271 8.383275 6.049303 2.495906 5.823286 1.406236 1.424871 0.000000 12.210441 5.348100 8.594439 7.230210 1.477455 8.910875 7.778140 3.068911 9.630985 6.659478 2.471958 4.496113 10.220084 10.408817 8.151161 10.443659 9.536681 0.000000 13.260768 6.199141 9.013151 7.599734 1.477959 9.607843 8.673795 3.824837 9.812134 7.367292 2.448301 4.955690 10.997506 10.745125 9.309905 11.443428 10.713675 2.444049 0.000000 6.427101 5.628254 3.011286 3.683071 9.542526 3.677652 4.599804 7.379012 2.560516 4.530904 8.116143 5.978361 4.128362 1.417518 5.700370 5.291679 5.993364 9.892201 10.421474 0.000000 6.149755 7.122867 3.705563 4.861510 11.275792 4.270017 5.614268 9.056632 2.552884 5.825461 9.815959 7.552946 4.170677 1.415551 6.649452 5.468175 6.584866 11.819560 12.099457 2.442949 0.000000 6.971544 6.865969 4.377650 5.063598 10.646089 4.866557 5.783619 8.551422 3.858229 5.821904 9.247051 7.218189 5.061481 2.454463 6.736851 6.103275 6.875814 10.886336 11.507491 1.411549 2.820529 0.000000 6.724135 8.141039 4.886285 5.979919 12.226817 5.334584 6.625147 10.038637 3.857004 6.882641 10.772674 8.571550 5.103101 2.457767 7.563498 6.264239 7.404245 12.666541 13.048818 2.825504 1.414285 2.445043 0.000000 7.115341 8.032470 5.160019 6.066272 11.943537 5.587018 6.700156 9.817018 4.369583 6.883876 10.520395 8.428726 5.493798 2.841106 7.604267 6.553053 7.537296 12.243113 12.780643 2.451271 2.448696 1.415293 1.413052 0.000000 9.399387 2.599386 5.941325 4.659464 2.856375 6.123734 4.963915 1.105230 7.113662 3.909757 2.198246 2.150434 7.404852 7.887883 5.380622 7.624251 6.770473 2.832514 4.262653 7.435479 9.293263 8.504804 10.173120 9.824286 0.000000 9.464718 2.672980 5.992681 4.709273 2.708849 6.185631 5.031745 1.104797 7.155052 3.973845 2.170092 2.169328 7.468123 8.214163 5.449741 7.689536 6.837005 3.353200 4.019413 8.061974 9.567006 9.291321 10.627632 10.507200 1.783240 0.000000 5.710058 5.494244 2.111531 3.232857 9.669750 2.888027 4.131873 7.434894 1.107445 4.207342 8.251990 5.928861 3.231900 2.170450 5.296426 4.592840 5.481050 10.410351 10.499956 3.458129 2.635523 4.620473 4.045528 4.858473 7.883707 7.728959 0.000000 6.987224 4.845401 2.051797 2.457432 8.462184 3.386878 4.266806 6.407730 1.104320 3.766145 6.996547 4.886583 4.265812 2.176893 5.642504 5.597184 6.198851 9.223629 9.176341 2.966896 3.179898 4.260773 4.413990 4.851857 6.896146 6.885994 1.782908 0.000000 11.073918 4.127458 6.639692 5.242460 2.164470 7.299458 6.490025 2.190256 7.420193 5.130891 1.124318 2.797315 8.697504 8.171043 7.299494 9.254150 8.673690 2.750465 2.813987 7.707408 9.552188 8.737985 10.403992 10.041960 2.527766 3.098780 8.250018 6.846464 0.000000 11.029588 4.091787 6.552828 5.155032 2.097305 7.233888 6.443159 2.171003 7.315552 5.072953 1.108275 2.712402 8.635900 8.345614 7.272586 9.207988 8.643525 3.399302 2.564891 8.182154 9.675042 9.378759 10.708536 10.578613 3.098179 2.539125 7.957068 6.686007 1.791017 0.000000 8.601797 2.120260 4.066311 2.697067 4.221269 4.735174 4.078873 2.202202 4.945759 2.691887 2.803522 1.107836 6.133137 5.706478 5.102486 6.791846 6.395319 4.732923 5.191857 5.330012 7.108172 6.487648 8.016124 7.750978 2.542869 3.108811 5.808884 4.546957 2.607007 3.053534 0.000000 8.576117 2.119247 4.072866 2.717048 4.172382 4.728013 4.063044 2.202209 4.958410 2.690985 2.838870 1.107528 6.120769 6.108674 5.072813 6.767699 6.363349 5.096676 5.064374 6.139508 7.421766 7.458881 8.548686 8.567796 3.093565 2.526389 5.545285 4.504875 3.230742 2.562470 1.793634 0.000000 2.918718 5.815986 2.925183 4.270039 10.665470 2.208375 3.498264 8.179604 3.104689 4.479327 9.361224 6.833385 1.092250 3.194430 3.993574 2.181789 3.483891 11.106516 11.772004 3.953338 3.424229 4.746223 4.322550 4.910304 8.312184 8.377084 2.886653 4.197250 9.417512 9.350724 6.820789 6.818628 0.000000 4.969437 3.096236 4.455545 4.273199 7.437296 3.471412 2.186930 5.082909 5.892708 3.000478 6.618203 4.571613 3.995436 6.584968 1.093830 3.443792 2.178196 7.515635 8.839024 6.533627 7.661342 7.563415 8.562956 8.521392 4.854465 4.923733 6.249903 6.430538 7.015967 7.006261 5.103070 5.067932 5.087379 0.000000 2.890845 5.380967 5.268911 5.734043 9.956260 3.907680 3.429865 7.561211 6.441829 4.791875 9.079103 6.861151 3.465761 6.857802 2.181249 2.181783 1.093040 10.028078 11.343370 6.986258 7.557089 7.781962 8.305533 8.410437 7.344270 7.409512 6.527135 7.291008 9.417182 9.397629 7.263299 7.225749 4.359643 2.528449 0.000000 12.476058 5.668776 8.706944 7.353078 2.176246 9.099767 8.047785 3.517238 9.664092 6.894790 2.790966 4.748353 10.417003 10.306517 8.501881 10.709547 9.873009 1.121111 2.806866 9.667015 11.715157 10.560729 12.465772 11.940603 3.157908 4.079012 10.523283 9.226226 2.596006 3.757679 4.722782 5.425665 11.257599 7.936912 10.406837 0.000000 13.115044 6.324249 9.638639 8.276988 2.116886 9.914974 8.739121 4.045429 10.693332 7.663049 3.416688 5.520469 11.206058 11.498898 9.025455 11.368392 10.398894 1.104407 2.640676 10.992956 12.908654 11.984603 13.766242 13.343888 3.826981 4.133103 11.446757 10.283000 3.761412 4.205200 5.818870 6.059621 12.116030 8.318639 10.825343 1.800864 0.000000 11.398548 4.759503 8.147521 6.843692 2.131103 8.309732 7.091975 2.740886 9.292771 6.102765 2.749620 4.187226 9.559300 10.051838 7.323481 9.668957 8.684796 1.102728 3.400506 9.527080 11.463433 10.519494 12.304397 11.877176 2.211023 2.936185 10.060773 9.005555 3.120685 3.763350 4.519190 4.927817 10.494458 6.616267 9.109105 1.800889 1.781296 0.000000 13.245741 6.267259 8.854835 7.463093 2.122924 9.523520 8.674741 4.039336 9.569805 7.342635 2.677577 4.968381 10.916102 10.599139 9.390236 11.431108 10.776374 3.398156 1.104752 10.409779 11.910203 11.558269 12.928108 12.770004 4.715719 4.122774 10.177263 8.873822 3.173822 2.311967 5.276932 4.831413 11.645007 8.992777 11.451286 3.823544 3.638563 4.229908 0.000000 13.640685 6.586306 9.200258 7.790871 2.182074 9.887032 9.034147 4.282064 9.903170 7.681970 2.794364 5.261627 11.292342 10.720116 9.755817 11.815930 11.155218 2.793515 1.120659 10.300033 12.066517 11.300652 12.932997 12.584486 4.620812 4.717962 10.661458 9.214880 2.699240 2.969276 5.262432 5.427733 12.017650 9.346501 11.830879 2.694537 3.075175 3.827780 1.800444 0.000000 14.058300 7.030171 9.995585 8.585829 2.121305 10.518694 9.512617 4.623821 10.845761 8.259840 3.401895 5.884726 11.889025 11.793530 10.043539 12.255766 11.445549 2.667558 1.104692 11.460862 13.155374 12.541501 14.109220 13.829206 4.950559 4.660430 11.516243 10.236448 3.820213 3.579147 6.188948 6.022876 12.701773 9.486180 12.007054 3.140545 2.383523 3.644855 1.787091 1.799046 0.000000 6.634967 4.746058 2.756892 3.039140 8.525333 3.463516 4.074008 6.384298 2.759584 3.792960 7.120320 5.038509 4.219949 2.176898 5.210821 5.280523 5.729242 8.824148 9.433285 1.096401 3.435323 2.179879 3.921895 3.445515 6.392504 7.117858 3.811776 2.992382 6.690372 7.261456 4.335274 5.315029 4.324647 5.919875 6.723669 8.586025 9.924453 8.457153 9.479732 9.309824 10.458473 0.000000 6.154005 7.514499 3.991698 5.213897 11.700668 4.518094 5.922364 9.478694 2.753169 6.186782 10.244734 7.957662 4.298589 2.179225 6.931980 5.595738 6.790545 12.342267 12.499791 3.438789 1.097773 3.918288 2.178234 3.441358 9.807109 9.894990 2.378331 3.363922 10.070845 10.009561 7.626494 7.695906 3.435421 7.973208 7.748023 12.314125 13.415499 11.993945 12.226259 12.529152 13.550594 4.343015 0.000000 7.551152 7.069878 5.053311 5.538794 10.593032 5.481783 6.199834 8.596966 4.734265 6.174400 9.248791 7.377536 5.749803 3.445339 7.075540 6.658638 7.281428 10.700911 11.455874 2.175287 3.916354 1.095834 3.438485 2.179704 8.432808 9.409393 5.587455 5.055773 8.649932 9.487822 6.562639 7.752448 5.565796 7.800061 8.130748 10.284743 11.786289 10.335403 11.603131 11.180580 12.465835 2.508170 5.014108 0.000000 7.137681 9.162454 5.820704 6.973740 13.282779 6.204698 7.546800 11.090777 4.730136 7.876309 11.823235 9.611031 5.811416 3.447909 8.427474 6.915769 8.147223 13.747464 14.087944 3.921227 2.178471 3.439882 1.095738 2.179412 11.245280 11.653084 4.726128 5.282403 11.466314 11.724204 9.079819 9.542911 4.910617 9.456945 9.001079 13.554073 14.846395 13.385969 13.935858 13.974440 15.152985 5.017609 2.504692 4.346444 0.000000 7.783814 8.989914 6.226314 7.104571 12.815290 6.587931 7.663543 10.731415 5.465221 7.877812 11.411147 9.382952 6.414008 3.936759 8.492543 7.376867 8.361724 13.046551 13.642680 3.444015 3.442697 2.182298 2.180295 1.095658 10.678755 11.456517 5.933450 5.925442 10.876148 11.511543 8.659904 9.572543 5.811203 9.389952 9.173127 12.684440 14.143124 12.680400 13.673072 13.395496 14.685699 4.350857 4.347127 2.512632 2.513148 0.000000 0.2789844 0.0890638 0.0716058 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 270 271 271 271 271 MxSgAt= 46 MxSgA2= 46. 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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= 18528 NPrTT= 93234 LenC2= 14466 LenP2D= 43910. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 5.28D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 266 266 268 268 268 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1434.94121680683 -1435.03887490743 -0.097658100605 -1435.23801188390 -0.199136976466 -1434.47345995817 0.764551925729 -1435.21703871504 -0.743578756872 -1435.31632415572 -0.099285440682 -1435.31813695427 -0.001812798544 -1435.31830801338 -0.000171059115 -1435.31832799178 -0.000019978399 -1435.31833746741 -0.000009475624 -1435.31860677186 -0.000269304452 -1435.31860709253 -0.000000320676 -1435.31860697011 0.000000122423 -1435.31860729668 -0.000000326564 -1435.31860732969 -0.000000033016 -1435.31860733115 -0.000000001456 -1435.31860733134 -0.000000000192 -1435.31860733127 0.000000000067 -1435.31860733 18 1.429878576017e+03 -7.426622959492e+03 2.529270798848e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=927854701. IVT= 277938 IEndB= 277938 NGot= 939524096 MDV= 24246128 LenX= 24246128 LenY= 24160423 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= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.86132252e-01 1.19323681e+00 -6.99817276e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 17 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.039009103 -0.019807105 0.007703470 0.007147799 -0.000425910 0.000949941 -0.013845656 -0.002372554 0.003323960 0.024950987 0.001300600 0.000033164 0.004093066 0.019918497 0.002209166 0.006124243 -0.000670726 -0.004073418 -0.001609354 0.016858362 -0.010593143 0.003999554 0.002154472 -0.002034998 0.004297062 -0.004157805 -0.012193919 -0.031156848 -0.003322232 -0.001667779 0.006109305 -0.015628094 -0.004725040 0.001254687 -0.011249077 0.008660388 0.007432806 0.016620815 -0.009658587 0.000505810 -0.005062871 -0.009573850 0.015288616 0.001506841 0.001384694 0.021065195 0.001464750 0.001999926 -0.005927547 -0.006434053 0.003210338 -0.001866755 -0.015715833 -0.008015915 -0.001117948 -0.016174821 -0.002762991 0.008144490 0.000950928 0.000765628 -0.002509891 -0.001437728 -0.001687445 0.006430115 0.004755531 0.006199641 -0.011307794 0.000391522 0.001063486 -0.005611001 0.005673767 0.006950755 -0.002706226 0.004440197 -0.002060000 -0.000178252 0.005758805 -0.001544717 0.002251490 0.003298363 0.004794992 -0.000889297 -0.010370014 0.007026542 0.000882807 0.003985552 0.003691255 0.001585699 -0.001972849 0.002740777 0.001661223 0.003886229 -0.001084925 0.001587831 0.002909233 -0.002105534 -0.005328482 0.000003229 -0.000835019 0.001348162 -0.002062454 0.001489268 -0.001049521 -0.002815121 0.001646484 0.000050493 0.011317928 0.002233033 0.002006384 -0.000237285 0.000224864 -0.000403425 0.000063123 0.001143860 -0.001076401 0.000961113 -0.001889752 -0.000740870 0.010297382 0.004305804 0.001926547 -0.000387908 0.001354119 0.003305551 -0.000441206 -0.000821146 -0.002395512 -0.003348254 -0.004613316 0.002351290 0.002693700 0.002992624 -0.004702050 0.000159767 0.000529111 -0.002369279 0.002723190 0.003314206 0.039009103 0.007866806 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1435.33203819785 -1435.33257198614 -0.000533788299 -1435.33257211057 -0.000000124423 -1435.33251464822 0.000057462349 -1435.33251199282 0.000002655403 -1435.33251566039 -0.000003667571 -1435.33251549643 0.000000163961 -1435.33251572608 -0.000000229651 -1435.33251572833 -0.000000002258 -1435.33251572874 -0.000000000409 -1435.33251572881 -0.000000000070 -1435.33251573 11 1.429152842044e+03 -7.369727035305e+03 2.501150848883e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=927854701. IVT= 277938 IEndB= 277938 NGot= 939524096 MDV= 24246128 LenX= 24246128 LenY= 24160423 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= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.699700 -18.797972 -14.070451 -14.026360 -13.989823 -9.982625 -9.969437 -9.955437 -9.952584 -9.951860 -9.924185 -9.923610 -9.922920 -9.922259 -9.920061 -9.916056 -9.913867 -9.913410 -9.912407 -9.912000 -9.910106 -9.910046 -9.908783 -9.895699 -9.178733 -7.004469 -6.990784 -6.990442 -0.987653 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0.227441 0.227735 0.237813 0.239273 0.246985 0.251791 0.252728 0.259846 0.266736 0.267994 0.273877 0.275503 0.285468 0.287000 0.290784 0.293416 0.306271 0.308931 0.317980 0.318298 0.324280 0.328717 0.332064 0.338842 0.342251 0.347185 0.353955 0.359061 0.361806 0.364269 0.367691 0.371149 0.378107 0.382167 0.385379 0.389088 0.390974 0.395863 0.398416 0.403323 0.408496 0.413581 0.417776 0.426855 0.431390 0.437140 0.442723 0.446189 0.466804 0.470941 0.475990 0.487388 0.492606 0.496250 0.501755 0.506717 0.519975 0.535184 0.548397 0.549345 0.563663 0.590419 0.601772 0.608242 0.613060 0.620706 0.629755 0.645839 0.654094 0.665175 0.673420 0.676667 0.692779 0.697488 0.704044 0.709148 0.748942 0.751475 0.786216 0.795920 0.802320 0.807966 0.834349 0.843278 0.866305 0.871456 0.885511 0.894747 0.902198 0.905841 0.914694 0.919952 0.944166 0.957868 0.965801 0.969478 0.989061 0.994809 1.001837 1.016329 1.018806 1.019270 1.026759 1.036243 1.063670 1.078948 1.091676 1.105069 1.110267 1.126792 1.132473 1.142273 1.146799 1.153515 1.176092 1.177530 1.195414 1.202350 1.249175 1.262772 1.266501 1.272421 1.287362 1.328350 1.352091 1.397629 1.431177 1.476736 1.499979 1.516268 1.557019 1.801753 5.878111 5.913280 5.914123 8.817920 22.267793 22.306303 22.489525 22.499017 22.525082 22.545798 22.549885 22.571338 22.594231 22.596880 22.604454 22.614730 22.649829 22.664286 22.674490 22.692587 22.699498 22.769161 22.786107 31.501717 31.530316 31.549112 41.558997 217.720908 137.016888 29.116041 22.045344 22.047711 22.050140 15.953819 15.956970 15.953144 15.956874 15.958850 15.955520 15.954038 15.958934 15.954990 15.951673 15.955285 15.955034 15.955927 15.955872 15.956270 15.954741 15.957722 15.957717 15.956299 21.398076 20.479093 20.497489 20.497507 2.314354 2.122907 1.744574 1.901517 1.637864 1.739476 2.303924 1.512760 1.701767 1.774415 1.791943 1.795818 1.638700 1.417766 1.679020 1.681429 1.574804 1.518659 1.600870 1.571631 1.453271 1.464526 1.410882 1.447667 1.231020 1.469587 1.070482 1.305958 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5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 45 H 1S 2S 46 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|45 H 1S|2S|46 H 1S|2S 0.74383 1.22402 0.97459 1.01034 1.08739 0.92989 1.78586 1.79946 1.80225 0.22865 0.22771 0.22782 0.70797 0.87983 0.91194 0.64664 0.90616 0.97354 1.13233 0.85934 0.94707 0.89494 0.97454 1.18855 1.26915 0.17206 0.38178 0.43624 1.15920 0.83098 0.82136 0.74607 0.90221 1.02531 1.13149 0.07760 0.18740 0.33300 1.15998 0.83006 0.89696 0.82654 0.81569 1.05264 0.97230 0.00343 0.24904 0.29492 1.15941 0.83092 0.83353 0.73302 0.88970 1.16723 0.94869 0.06578 0.36347 0.08833 1.17431 0.81392 0.76132 0.31267 0.94776 0.82637 0.82973 -0.17807 0.00377 0.13227 1.17423 0.81385 0.74536 0.48522 0.88023 0.90692 0.86463 -0.08106 0.02523 0.16606 1.17425 0.81417 0.72492 0.61898 0.85010 0.90132 0.92519 0.05812 0.15311 0.19507 1.17426 0.81416 0.73031 0.70408 0.92223 0.85033 0.88981 0.18232 0.14294 0.14359 1.17431 0.81399 0.77543 0.24637 0.81515 0.88284 0.86183 -0.00612 0.14523 0.18660 1.17436 0.81422 0.73100 0.62190 0.80152 0.88600 0.93228 0.02057 0.15598 0.19323 1.17443 0.81413 0.74623 0.63161 0.80486 0.83608 0.93652 0.03943 0.10591 0.17810 1.17428 0.81409 0.74589 0.52039 0.92618 0.88337 0.83597 0.15158 0.06353 0.20098 1.17441 0.81403 0.75744 0.38230 0.89389 0.80789 0.88014 -0.16751 0.11218 -0.13098 1.17438 0.81403 0.75359 0.54917 0.93730 0.87792 0.79359 0.13795 0.10203 0.19611 1.17452 0.81396 0.75182 0.64557 0.78041 0.88833 0.85334 -0.05079 0.02044 0.18338 1.17436 0.81413 0.74981 0.52565 0.88918 0.90646 0.82677 -0.04654 0.18842 0.22066 1.17429 0.81434 0.73343 0.69220 0.94145 0.93372 0.80058 0.22232 0.21484 0.09777 1.17431 0.81432 0.73453 0.68203 0.87300 0.88883 0.90922 0.16521 0.18035 0.19304 1.17438 0.81404 0.75214 0.55591 0.92392 0.80628 0.88346 0.20479 0.16878 0.07485 1.17439 0.81407 0.75097 0.55786 0.89750 0.81747 0.89774 0.09756 0.21824 0.21320 1.17442 0.81414 0.75624 0.52435 0.89711 0.80409 0.90123 0.00176 0.17847 0.16916 1.17442 0.81416 0.75627 0.52070 0.91855 0.80266 0.88123 0.15979 0.16444 0.02240 1.17443 0.81417 0.75600 0.53356 0.90240 0.81099 0.88785 0.05755 0.21384 0.09007 0.51349 0.26632 0.50968 0.25832 0.51219 0.26100 0.50654 0.23547 0.51001 0.31807 0.51589 0.27767 0.51299 0.27182 0.51319 0.26733 0.50924 0.21390 0.51238 0.22714 0.51137 0.23464 0.50811 0.30738 0.51316 0.26570 0.51534 0.24865 0.51375 0.26063 0.50873 0.30504 0.51321 0.26376 0.51382 0.23445 0.51586 0.25331 0.51580 0.25600 0.51585 0.25567 0.51561 0.25356 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 Cl O N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.067894 -0.256005 -0.214615 -0.101567 -0.080076 0.375953 0.019328 -0.415220 -0.554041 0.104364 -0.331073 -0.267300 -0.316264 0.476211 -0.336091 -0.060983 -0.248898 -0.624960 -0.614838 -0.358557 -0.439008 -0.220970 -0.214625 -0.240842 0.220188 0.231999 0.226811 0.257999 0.171919 0.206446 0.215189 0.219490 0.276857 0.260478 0.253990 0.184513 0.221137 0.236013 0.225623 0.186225 0.223029 0.251728 0.230822 0.228199 0.228485 0.230831 0.00000 5.41556750e-01 1.16938584e+00 -1.64721152e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.3765 2.9723 -0.4187 3.3022 -137.2949 -151.1431 -143.8075 -5.5016 7.5049 -0.1631 6.7869 -7.0613 0.2743 -5.5016 7.5049 -0.1631 99.9606 25.2078 -49.8297 11.5230 125.1872 -23.9381 8.4699 24.5721 19.1603 -18.3393 -13638.9622 -4272.4540 -822.1418 -31.6790 407.1972 8.3833 234.9929 171.8894 234.7615 -3189.8592 -2493.7171 -787.6006 67.8886 -2.8133 -13.7492 0 -1435.3325157 9.798E-9 8.759E-6 5.0459126,-5.249872,0.2039594,-4.0902966,5.57974,-0.121231 C01 [X(C19H22Cl1N3O1)] 0.5415568 1.1693858 -0.1647212 @ 0.000000362 -0.000001808 0.000004181 -0.000020317 -0.000003667 -0.000002557 -0.000009367 -0.000013975 -0.000013125 0.000035443 -0.000009113 -0.000020171 -0.000006960 -0.000002534 0.000001928 0.000014953 0.000027336 0.000013274 -0.000001976 -0.000023664 0.000002205 0.000006407 0.000008167 -0.000001208 -0.000006199 -0.000000920 0.000019611 0.000009296 0.000031402 0.000028527 0.000017337 0.000004158 0.000002271 -0.000003802 0.000007825 -0.000008667 -0.000011626 -0.000008025 -0.000002875 -0.000009675 -0.000012780 -0.000008049 0.000002452 -0.000005448 -0.000010172 0.000001786 0.000000864 0.000002436 -0.000005750 -0.000001270 0.000011556 -0.000008275 0.000018995 0.000006211 -0.000006702 0.000010844 0.000003277 0.000001761 0.000001063 -0.000017122 0.000009134 -0.000002808 -0.000011394 -0.000002733 -0.000004045 0.000005542 0.000003699 0.000003414 -0.000008107 -0.000005733 0.000004588 -0.000006647 0.000001070 -0.000006094 0.000008075 0.000003207 -0.000002362 0.000006006 -0.000002588 -0.000005083 -0.000007766 -0.000004599 -0.000003269 -0.000001667 -0.000001862 -0.000003719 -0.000000152 -0.000000790 0.000003833 -0.000002810 -0.000000130 0.000000454 0.000003223 0.000000371 -0.000007954 0.000004437 0.000005819 0.000002023 0.000003455 0.000003502 0.000005198 0.000005221 0.000001052 0.000003875 0.000005898 0.000001020 -0.000003739 -0.000003968 -0.000000767 0.000001510 0.000002169 -0.000004746 -0.000000817 0.000006500 0.000002971 -0.000001160 -0.000003995 0.000000484 -0.000003833 -0.000004973 -0.000000660 -0.000001999 0.000000180 0.000002692 0.000000312 0.000005360 -0.000005006 -0.000005157 0.000002945 0.000000788 0.000001529 -0.000007030 -0.000003078 -0.000002992 -0.000003815 -0.000002266 0.000000844 -0.000008222 321.67579999999975 AuxInfo=1/0/N:18,19,24,22,23,8,20,21,17,15,11,12,13,9,14,16,7,6,10,1,4,5,3,2/E:(1,2)(4,5)(7,8)/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,13.3,15.3,16.3,17.3,18.3,19.3,21.2/rA:46ClONN2NC3C3CCC3CCC3C3C3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s3;s6;;s3;s2s4s7;s5s8;s2s8;s6;s9;s7;s1s13;s15s16;s5;s5;s14;s14;s20;s21;s22s23;s8;s8;s9;s9;s11;s11;s12;s12;s13;s15;s17;s18;s18;s18;s19;s19;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000200272 EM64L-G09RevD.01 5-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C19H22ClN3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 321.67579999999975 0 1 AuxInfo=1/0/N:18,19,24,22,23,8,20,21,17,15,11,12,13,9,14,16,7,6,10,1,4,5,3,2/E:(1,2)(4,5)(7,8)/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,13.3,15.3,16.3,17.3,18.3,19.3,21.2/rA:46ClONN2NC3C3CCC3CCC3C3C3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s3;s6;;s3;s2s4s7;s5s8;s2s8;s6;s9;s7;s1s13;s15s16;s5;s5;s14;s14;s20;s21;s22s23;s8;s8;s9;s9;s11;s11;s12;s12;s13;s15;s17;s18;s18;s18;s19;s19;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1334.inp" -scrdir="/scratch/" chk=000200272-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 000200272 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 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000126 0.000042 0.106591 0.025496 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.520099e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2004.0908433954 292 676 292 91 91 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 46 46 46 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 321.67579999999975 AuxInfo=1/0/N:18,19,24,22,23,8,20,21,17,15,11,12,13,9,14,16,7,6,10,1,4,5,3,2/E:(1,2)(4,5)(7,8)/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,13.3,15.3,16.3,17.3,18.3,19.3,21.2/rA:46ClONN2NC3C3CCC3CCC3C3C3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s3;s6;;s3;s2s4s7;s5s8;s2s8;s6;s9;s7;s1s13;s15s16;s5;s5;s14;s14;s20;s21;s22s23;s8;s8;s9;s9;s11;s11;s12;s12;s13;s15;s17;s18;s18;s18;s19;s19;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.071479 0.000000 5.329740 3.534382 0.000000 6.390293 2.409077 1.415767 0.000000 11.978547 4.942407 8.019567 6.618012 0.000000 4.078718 3.608946 1.387029 2.317464 8.469405 0.000000 4.611918 2.490635 2.269074 2.325045 7.431471 1.437799 0.000000 9.469761 2.420343 5.640838 4.283811 2.523420 5.974884 4.910380 0.000000 5.926869 4.847961 1.464164 2.484716 8.967730 2.575845 3.708675 6.734724 0.000000 6.010705 1.377386 2.198601 1.356953 6.198543 2.274253 1.441511 3.700814 3.585096 0.000000 10.875254 3.809268 6.634546 5.221739 1.481812 7.190941 6.271593 1.544116 7.523826 4.947427 0.000000 8.410945 1.487868 4.168499 2.782175 3.858631 4.659515 3.800315 1.528563 5.211720 2.427659 2.531736 0.000000 2.779230 4.914568 2.555260 3.709014 9.828933 1.418238 2.496473 7.318360 3.248364 3.638161 8.581361 6.052745 0.000000 5.990895 5.778838 2.511236 3.536117 9.891276 3.279475 4.487166 7.667949 1.528874 4.525931 8.437269 6.174750 3.591213 0.000000 4.108027 3.224891 3.609727 3.721918 7.965117 2.475500 1.416125 5.500048 4.993178 2.643363 6.985294 4.693909 2.901606 5.643362 0.000000 1.827921 5.252798 3.735492 4.646877 10.174670 2.386154 2.784489 7.659874 4.618115 4.185842 9.051739 6.583040 1.400576 4.928392 2.444650 0.000000 2.791286 4.601326 4.176356 4.689756 9.370503 2.815431 2.427066 6.904821 5.358940 3.841271 8.383275 6.049304 2.495906 5.823286 1.406237 1.424871 0.000000 12.210441 5.348100 8.594440 7.230209 1.477455 8.910875 7.778141 3.068911 9.630985 6.659479 2.471958 4.496113 10.220084 10.408817 8.151161 10.443659 9.536682 0.000000 13.260768 6.199141 9.013152 7.599734 1.477959 9.607843 8.673795 3.824837 9.812134 7.367293 2.448302 4.955690 10.997506 10.745125 9.309904 11.443428 10.713675 2.444049 0.000000 6.427101 5.628255 3.011286 3.683071 9.542526 3.677652 4.599804 7.379012 2.560516 4.530904 8.116143 5.978361 4.128362 1.417517 5.700370 5.291679 5.993364 9.892202 10.421475 0.000000 6.149755 7.122868 3.705563 4.861510 11.275793 4.270018 5.614268 9.056632 2.552885 5.825461 9.815959 7.552947 4.170677 1.415551 6.649452 5.468175 6.584866 11.819560 12.099458 2.442949 0.000000 6.971543 6.865970 4.377650 5.063598 10.646089 4.866557 5.783619 8.551423 3.858229 5.821904 9.247051 7.218189 5.061481 2.454463 6.736850 6.103275 6.875814 10.886337 11.507492 1.411549 2.820529 0.000000 6.724135 8.141039 4.886286 5.979920 12.226817 5.334585 6.625147 10.038637 3.857005 6.882641 10.772674 8.571550 5.103102 2.457767 7.563499 6.264239 7.404245 12.666541 13.048818 2.825503 1.414285 2.445043 0.000000 7.115341 8.032471 5.160019 6.066272 11.943537 5.587019 6.700156 9.817018 4.369583 6.883876 10.520395 8.428726 5.493799 2.841106 7.604266 6.553053 7.537296 12.243113 12.780643 2.451270 2.448696 1.415292 1.413052 0.000000 9.399387 2.599386 5.941325 4.659464 2.856376 6.123733 4.963915 1.105230 7.113662 3.909757 2.198246 2.150434 7.404852 7.887883 5.380621 7.624251 6.770473 2.832515 4.262653 7.435480 9.293264 8.504804 10.173120 9.824286 0.000000 9.464718 2.672979 5.992681 4.709273 2.708850 6.185630 5.031745 1.104797 7.155051 3.973845 2.170092 2.169328 7.468122 8.214162 5.449741 7.689536 6.837004 3.353200 4.019413 8.061974 9.567006 9.291320 10.627632 10.507199 1.783240 0.000000 5.710058 5.494244 2.111530 3.232857 9.669750 2.888027 4.131872 7.434894 1.107445 4.207341 8.251990 5.928861 3.231900 2.170450 5.296426 4.592840 5.481050 10.410351 10.499956 3.458128 2.635523 4.620473 4.045528 4.858473 7.883706 7.728958 0.000000 6.987223 4.845401 2.051797 2.457432 8.462184 3.386878 4.266806 6.407730 1.104320 3.766144 6.996547 4.886583 4.265813 2.176893 5.642503 5.597183 6.198850 9.223628 9.176341 2.966896 3.179899 4.260774 4.413990 4.851857 6.896146 6.885993 1.782908 0.000000 11.073918 4.127458 6.639692 5.242459 2.164470 7.299458 6.490025 2.190256 7.420192 5.130892 1.124318 2.797315 8.697504 8.171043 7.299493 9.254150 8.673690 2.750465 2.813988 7.707408 9.552188 8.737986 10.403992 10.041959 2.527766 3.098780 8.250018 6.846463 0.000000 11.029588 4.091787 6.552829 5.155032 2.097305 7.233888 6.443159 2.171002 7.315552 5.072953 1.108275 2.712402 8.635901 8.345614 7.272586 9.207989 8.643525 3.399302 2.564891 8.182154 9.675042 9.378760 10.708536 10.578613 3.098179 2.539125 7.957068 6.686007 1.791017 0.000000 8.601797 2.120261 4.066311 2.697067 4.221270 4.735173 4.078873 2.202203 4.945758 2.691888 2.803522 1.107836 6.133137 5.706477 5.102486 6.791846 6.395319 4.732924 5.191858 5.330011 7.108172 6.487648 8.016123 7.750977 2.542870 3.108812 5.808884 4.546956 2.607007 3.053534 0.000000 8.576117 2.119247 4.072866 2.717048 4.172381 4.728012 4.063044 2.202209 4.958410 2.690986 2.838869 1.107527 6.120769 6.108674 5.072812 6.767699 6.363349 5.096675 5.064374 6.139509 7.421766 7.458881 8.548686 8.567796 3.093565 2.526389 5.545286 4.504874 3.230742 2.562470 1.793633 0.000000 2.918718 5.815986 2.925183 4.270039 10.665470 2.208376 3.498264 8.179604 3.104689 4.479326 9.361224 6.833386 1.092250 3.194431 3.993574 2.181788 3.483891 11.106517 11.772004 3.953338 3.424229 4.746222 4.322551 4.910304 8.312184 8.377083 2.886653 4.197250 9.417512 9.350724 6.820789 6.818628 0.000000 4.969438 3.096235 4.455545 4.273198 7.437296 3.471412 2.186930 5.082908 5.892708 3.000477 6.618202 4.571613 3.995436 6.584968 1.093830 3.443793 2.178197 7.515634 8.839023 6.533628 7.661342 7.563415 8.562956 8.521392 4.854464 4.923731 6.249902 6.430537 7.015967 7.006260 5.103069 5.067931 5.087379 0.000000 2.890846 5.380967 5.268911 5.734043 9.956260 3.907680 3.429865 7.561211 6.441829 4.791875 9.079103 6.861152 3.465761 6.857803 2.181249 2.181783 1.093041 10.028078 11.343369 6.986258 7.557090 7.781962 8.305533 8.410437 7.344270 7.409511 6.527135 7.291008 9.417181 9.397629 7.263299 7.225749 4.359643 2.528450 0.000000 12.476058 5.668776 8.706945 7.353078 2.176245 9.099767 8.047785 3.517238 9.664092 6.894790 2.790965 4.748353 10.417003 10.306517 8.501881 10.709548 9.873010 1.121111 2.806866 9.667015 11.715158 10.560730 12.465772 11.940603 3.157909 4.079012 10.523283 9.226225 2.596005 3.757678 4.722782 5.425664 11.257599 7.936912 10.406837 0.000000 13.115044 6.324248 9.638639 8.276987 2.116886 9.914973 8.739121 4.045428 10.693332 7.663050 3.416688 5.520469 11.206058 11.498898 9.025454 11.368392 10.398894 1.104407 2.640676 10.992957 12.908654 11.984603 13.766242 13.343887 3.826981 4.133103 11.446757 10.283000 3.761412 4.205200 5.818871 6.059620 12.116030 8.318638 10.825343 1.800864 0.000000 11.398549 4.759503 8.147522 6.843692 2.131103 8.309732 7.091975 2.740886 9.292771 6.102765 2.749621 4.187226 9.559300 10.051838 7.323480 9.668958 8.684796 1.102729 3.400505 9.527080 11.463434 10.519494 12.304398 11.877176 2.211023 2.936185 10.060774 9.005554 3.120685 3.763350 4.519190 4.927817 10.494459 6.616267 9.109105 1.800889 1.781296 0.000000 13.245742 6.267259 8.854836 7.463093 2.122924 9.523520 8.674741 4.039336 9.569806 7.342636 2.677578 4.968381 10.916103 10.599139 9.390236 11.431108 10.776374 3.398156 1.104752 10.409780 11.910203 11.558270 12.928109 12.770004 4.715719 4.122775 10.177264 8.873822 3.173822 2.311968 5.276933 4.831414 11.645008 8.992777 11.451286 3.823544 3.638563 4.229909 0.000000 13.640685 6.586305 9.200258 7.790871 2.182073 9.887031 9.034147 4.282064 9.903170 7.681970 2.794364 5.261626 11.292342 10.720116 9.755816 11.815930 11.155218 2.793514 1.120660 10.300033 12.066517 11.300651 12.932997 12.584485 4.620812 4.717961 10.661458 9.214879 2.699239 2.969276 5.262432 5.427732 12.017650 9.346500 11.830878 2.694536 3.075174 3.827780 1.800444 0.000000 14.058300 7.030170 9.995585 8.585828 2.121304 10.518693 9.512617 4.623820 10.845761 8.259840 3.401895 5.884726 11.889025 11.793529 10.043538 12.255766 11.445549 2.667557 1.104691 11.460862 13.155374 12.541501 14.109220 13.829206 4.950559 4.660430 11.516243 10.236447 3.820212 3.579147 6.188948 6.022876 12.701772 9.486179 12.007053 3.140544 2.383522 3.644854 1.787091 1.799046 0.000000 6.634967 4.746058 2.756892 3.039140 8.525333 3.463515 4.074007 6.384298 2.759584 3.792960 7.120320 5.038509 4.219949 2.176898 5.210820 5.280523 5.729242 8.824149 9.433286 1.096401 3.435323 2.179879 3.921895 3.445515 6.392504 7.117857 3.811776 2.992382 6.690372 7.261457 4.335274 5.315029 4.324646 5.919875 6.723669 8.586025 9.924454 8.457153 9.479733 9.309824 10.458473 0.000000 6.154005 7.514500 3.991697 5.213898 11.700668 4.518095 5.922364 9.478694 2.753169 6.186781 10.244733 7.957662 4.298589 2.179225 6.931980 5.595738 6.790545 12.342267 12.499791 3.438789 1.097773 3.918288 2.178235 3.441358 9.807109 9.894989 2.378331 3.363923 10.070845 10.009561 7.626493 7.695906 3.435421 7.973208 7.748023 12.314125 13.415499 11.993945 12.226259 12.529151 13.550594 4.343015 0.000000 7.551152 7.069878 5.053311 5.538794 10.593032 5.481784 6.199833 8.596966 4.734265 6.174400 9.248790 7.377536 5.749804 3.445339 7.075540 6.658638 7.281428 10.700911 11.455874 2.175288 3.916354 1.095835 3.438485 2.179704 8.432808 9.409393 5.587455 5.055773 8.649932 9.487822 6.562639 7.752448 5.565796 7.800061 8.130749 10.284743 11.786289 10.335403 11.603131 11.180580 12.465834 2.508170 5.014108 0.000000 7.137681 9.162454 5.820703 6.973740 13.282779 6.204698 7.546800 11.090777 4.730136 7.876309 11.823234 9.611030 5.811416 3.447909 8.427473 6.915769 8.147222 13.747464 14.087944 3.921226 2.178470 3.439882 1.095738 2.179412 11.245279 11.653084 4.726128 5.282403 11.466313 11.724204 9.079818 9.542911 4.910617 9.456944 9.001079 13.554073 14.846395 13.385969 13.935859 13.974439 15.152984 5.017609 2.504692 4.346444 0.000000 7.783814 8.989914 6.226314 7.104572 12.815290 6.587931 7.663543 10.731416 5.465221 7.877812 11.411147 9.382952 6.414008 3.936760 8.492542 7.376866 8.361724 13.046551 13.642681 3.444015 3.442697 2.182298 2.180295 1.095658 10.678755 11.456517 5.933450 5.925442 10.876148 11.511543 8.659904 9.572543 5.811203 9.389952 9.173127 12.684440 14.143124 12.680400 13.673073 13.395496 14.685699 4.350858 4.347127 2.512632 2.513148 0.000000 C19H22ClN3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 321.67579999999975 AuxInfo=1/0/N:18,19,24,22,23,8,20,21,17,15,11,12,13,9,14,16,7,6,10,1,4,5,3,2/E:(1,2)(4,5)(7,8)/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,13.3,15.3,16.3,17.3,18.3,19.3,21.2/rA:46ClONN2NC3C3CCC3CCC3C3C3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s3;s6;;s3;s2s4s7;s5s8;s2s8;s6;s9;s7;s1s13;s15s16;s5;s5;s14;s14;s20;s21;s22s23;s8;s8;s9;s9;s11;s11;s12;s12;s13;s15;s17;s18;s18;s18;s19;s19;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2789844 0.0890638 0.0716058 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= 18528 NPrTT= 93234 LenC2= 14466 LenP2D= 43910. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 5.28D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 268 268 268 268 268 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1434.97816588534 -1435.06388440116 -0.085718515821 -1435.25366584738 -0.189781446215 -1434.48712693246 0.766538914913 -1435.23134143650 -0.744214504038 -1435.33022013478 -0.098878698278 -1435.33241570647 -0.002195571687 -1435.33259293638 -0.000177229917 -1435.33261166732 -0.000018730934 -1435.33261971895 -0.000008051636 -1435.33249379906 0.000125919894 -1435.33249412683 -0.000000327769 -1435.33249403749 0.000000089340 -1435.33249437133 -0.000000333838 -1435.33249439334 -0.000000022013 -1435.33249439581 -0.000000002467 -1435.33249439598 -0.000000000171 -1435.33249439601 -0.000000000032 -1435.33249440 18 1.429152791510e+03 -7.369726717941e+03 2.501150588639e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=927855185. IVT= 278422 IEndB= 278422 NGot= 939524096 MDV= 24245644 LenX= 24245644 LenY= 24159939 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= 42778 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= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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= 939523340 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=927590469. 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= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 1.83D-14 1.00D-09 XBig12= 5.23D+02 9.45D+00. AX will form 138 AO Fock derivatives at one time. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 138 vectors produced by pass 1 Test12= 1.83D-14 1.00D-09 XBig12= 2.01D+02 3.17D+00. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 138 vectors produced by pass 2 Test12= 1.83D-14 1.00D-09 XBig12= 8.75D-01 9.82D-02. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 138 vectors produced by pass 3 Test12= 1.83D-14 1.00D-09 XBig12= 4.57D-04 2.33D-03. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 91 vectors produced by pass 4 Test12= 1.83D-14 1.00D-09 XBig12= 1.06D-07 2.21D-05. CalDSu: requested number of processors reduced to: 3 ShMem 1 Linda. 12 vectors produced by pass 5 Test12= 1.83D-14 1.00D-09 XBig12= 7.04D-12 1.63D-07. 3 vectors produced by pass 6 Test12= 1.83D-14 1.00D-09 XBig12= 1.58D-15 3.18D-09. InvSVY: IOpt=1 It= 1 EMax= 1.02D-14 Solved reduced A of dimension 658 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 241.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 320.421 4.001 231.784 -3.430 10.650 172.362 530.288 3.284 419.421 -20.410 41.371 328.162 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4711.300S Sun Nov 5 12:25:12 2017 -100.69971 -18.79797 -14.07044 -14.02635 -13.98982 -9.98262 -9.96944 -9.95544 -9.95258 -9.95186 -9.92419 -9.92361 -9.92292 -9.92226 -9.92007 -9.91606 -9.91387 -9.91342 -9.91241 -9.91200 -9.91011 -9.91004 -9.90878 -9.89570 -9.17874 -7.00447 -6.99079 -6.99045 -0.98765 -0.95162 -0.83554 -0.80811 -0.79557 -0.77150 -0.76231 -0.71688 -0.70768 -0.68494 -0.68083 -0.67936 -0.64022 -0.63538 -0.61975 -0.57874 -0.56518 -0.55416 -0.55074 -0.53602 -0.51743 -0.51597 -0.48427 -0.46948 -0.46800 -0.44532 -0.44093 -0.42877 -0.42255 -0.42138 -0.41266 -0.41101 -0.40468 -0.39884 -0.39736 -0.39092 -0.37981 -0.37444 -0.36967 -0.35944 -0.35480 -0.34496 -0.34219 -0.33457 -0.32874 -0.32394 -0.32242 -0.31823 -0.31277 -0.30826 -0.30610 -0.29870 -0.29642 -0.28501 -0.27815 -0.26713 -0.25035 -0.23964 -0.23281 -0.22808 -0.21614 -0.18196 -0.16066 -0.06604 -0.04704 -0.04467 -0.02836 -0.01429 0.01917 0.04045 0.07004 0.07438 0.08360 0.08788 0.09084 0.10023 0.10389 0.10603 0.10732 0.11118 0.12200 0.12528 0.12764 0.12956 0.13864 0.14083 0.14516 0.14676 0.14941 0.15225 0.15604 0.16217 0.16559 0.17258 0.17673 0.18248 0.18533 0.19057 0.19436 0.19527 0.20808 0.21398 0.21672 0.22171 0.22744 0.22774 0.23781 0.23928 0.24698 0.25179 0.25272 0.25982 0.26673 0.26799 0.27382 0.27551 0.28544 0.28694 0.29078 0.29341 0.30626 0.30895 0.31799 0.31830 0.32431 0.32874 0.33204 0.33884 0.34226 0.34718 0.35396 0.35907 0.36180 0.36427 0.36770 0.37116 0.37811 0.38215 0.38538 0.38908 0.39096 0.39588 0.39841 0.40334 0.40848 0.41359 0.41779 0.42684 0.43138 0.43712 0.44272 0.44619 0.46682 0.47095 0.47597 0.48743 0.49262 0.49622 0.50175 0.50672 0.51997 0.53519 0.54841 0.54937 0.56367 0.59045 0.60178 0.60823 0.61305 0.62071 0.62974 0.64585 0.65416 0.66516 0.67341 0.67665 0.69279 0.69748 0.70406 0.70916 0.74894 0.75149 0.78622 0.79593 0.80230 0.80797 0.83436 0.84327 0.86632 0.87146 0.88551 0.89476 0.90219 0.90582 0.91468 0.91995 0.94418 0.95786 0.96579 0.96947 0.98906 0.99481 1.00184 1.01632 1.01882 1.01928 1.02676 1.03623 1.06367 1.07891 1.09168 1.10508 1.11025 1.12679 1.13248 1.14227 1.14678 1.15351 1.17608 1.17753 1.19542 1.20238 1.24917 1.26275 1.26650 1.27242 1.28735 1.32834 1.35212 1.39762 1.43118 1.47672 1.49999 1.51627 1.55703 1.80176 5.87815 5.91329 5.91413 8.81792 22.26779 22.30630 22.48952 22.49902 22.52508 22.54580 22.54988 22.57133 22.59424 22.59688 22.60445 22.61473 22.64982 22.66428 22.67449 22.69258 22.69949 22.76916 22.78610 31.50172 31.53032 31.54912 41.55900 217.72090 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 Cl O N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.067897 -0.255993 -0.214719 -0.101549 -0.080064 0.376124 0.019083 -0.415193 -0.553930 0.104404 -0.331090 -0.267340 -0.316272 0.476007 -0.336016 -0.060998 -0.248884 -0.624888 -0.614784 -0.358267 -0.439012 -0.221031 -0.214633 -0.240785 0.220192 0.231997 0.226780 0.257978 0.171913 0.206458 0.215222 0.219491 0.276880 0.260476 0.253998 0.184478 0.221128 0.235974 0.225604 0.186203 0.223012 0.251591 0.230841 0.228220 0.228490 0.230800 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 Cl O N N N C C C C C C C C C C C C C C C C C C C -0.067897 -0.255993 -0.214719 -0.101549 -0.080064 0.376124 0.019083 0.036995 -0.069171 0.104404 0.047281 0.167373 -0.039392 0.476007 -0.075540 -0.060998 0.005113 0.016693 0.020035 -0.106676 -0.208171 0.007189 0.013857 -0.009985 0.00000 -5.34770804e-01 -1.18407225e+00 2.74353299e-03 3.20421281e+02 4.00054218e+00 2.31783802e+02 -3.42993070e+00 1.06500608e+01 1.72362184e+02 -16.4238 -3.8064 -1.5213 0.0017 0.0018 0.0020 6.0616 10.8893 19.4733 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -14.7836 10.8153 19.4169 27.1241 35.9109 38.8643 65.5901 100.8153 104.1991 120.3655 134.6017 139.1046 151.1552 176.8053 213.0500 219.1525 226.2893 236.2892 266.9614 276.7354 302.0729 316.7056 338.3420 341.2248 387.0060 403.8521 407.2507 425.4706 438.7486 457.5248 482.2360 543.0161 562.3885 583.5682 600.2665 615.6997 627.6171 663.7393 696.4220 709.3751 736.9752 751.7618 771.3481 773.8805 799.3671 808.8803 809.3335 837.1782 844.0290 856.2673 869.4918 908.0465 930.8668 949.7743 955.0096 979.7641 989.8754 999.2458 1022.2185 1025.9395 1030.2263 1032.7229 1050.8433 1069.7723 1074.7005 1083.9128 1091.5463 1092.7661 1098.4836 1141.9621 1143.3601 1171.1764 1173.0855 1173.8091 1187.1344 1206.6621 1220.5045 1245.5716 1258.6153 1268.9573 1283.4262 1288.6015 1299.4941 1311.4351 1325.1448 1347.5339 1359.1260 1376.2126 1380.0018 1389.0975 1403.5639 1418.1571 1427.6927 1441.8252 1444.2134 1454.3410 1460.3695 1461.4308 1471.0271 1473.4066 1474.3290 1477.8966 1483.9094 1484.7386 1491.0298 1512.4670 1575.7793 1597.1193 1615.2184 1623.4724 2811.7337 2840.6879 2857.8175 2980.4604 2990.5049 2999.4188 3012.9126 3019.1176 3032.3908 3037.2784 3060.8022 3077.7484 3081.9846 3090.2633 3112.5298 3124.9036 3136.2151 3147.7916 3159.4784 3164.5995 3179.1284 3182.1919 2.7213 4.9841 4.8164 3.9444 5.9636 4.8142 4.2147 1.7688 3.9677 4.4326 4.6874 3.0075 4.1245 5.3450 4.9091 1.1478 1.2867 4.8775 3.4727 6.4118 2.5978 3.6961 3.5524 3.1553 8.6658 2.8409 4.1523 2.9346 2.5467 3.1470 3.1322 5.6001 5.3321 5.9994 6.0303 6.1518 5.7190 6.6105 4.8610 1.8753 4.2117 2.0302 1.3566 3.1075 3.9519 3.9742 1.5340 5.2989 1.4700 1.2495 1.2158 1.5230 6.3030 2.3991 1.3288 1.3890 6.2503 1.3292 2.5302 2.2448 2.8894 1.6760 2.4741 2.4961 2.2556 2.5205 1.6370 1.5527 1.6048 1.5409 1.3605 2.4737 1.1700 1.6014 1.1137 2.8208 1.7834 1.3510 2.1089 1.2537 1.5645 1.2607 1.3548 1.6405 2.7903 1.5303 1.5580 2.9403 1.6611 4.2734 4.0517 1.1466 4.2368 1.1660 2.1061 1.3885 1.0597 1.0617 2.2342 1.0981 1.2030 1.0613 1.1355 1.9644 1.1167 5.1528 8.3440 6.1326 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