Gaussian 09 GINC-KIMIK2069 CBGUSER 000228375 EM64L-G09RevD.01 6-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 226.1692999999999 0 1 AuxInfo=1/0/N:14,15,16,17,18,9,10,11,12,7,8,5,6,13,3,4,2,1/E:(1,2,3,4)(6,7,8,9)(10,11)(12,13)(15,16)/CRV:14.3,18.1/rA:49O1NNNCCCCCCCCC3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2;s3s5;s4s6;s3;s3;s4;s4;s1s2;s9;s10;s11;s12;s13;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21308.inp" -scrdir="/scratch/" chk=000228375.chk nprocshared=4 mem=3GB #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 000228375 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 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 13 5 6 13 7 9 10 8 11 12 7 19 20 8 21 22 23 24 25 26 14 27 28 15 29 30 16 31 32 17 33 34 18 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 1.2229 1.4798 1.4879 1.4013 1.4963 1.4919 1.5005 1.496 1.4905 1.4993 1.5481 1.1126 1.1128 1.5469 1.1093 1.117 1.1097 1.1111 1.1084 1.1131 1.5308 1.1131 1.1138 1.5293 1.1128 1.112 1.5315 1.1143 1.1132 1.5298 1.1127 1.1118 1.5034 1.0951 1.096 1.0957 1.0984 1.0957 1.0948 1.0953 1.0953 1.0955 1.0985 1.0957 1.0943 1.0978 1.1023 1.097 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 5 5 6 7 7 9 8 8 11 2 2 2 7 7 19 2 2 2 8 8 21 3 3 3 5 5 23 4 4 4 6 6 25 3 3 3 14 14 27 3 3 3 15 15 29 4 4 4 16 16 31 4 4 4 17 17 33 1 1 2 9 9 9 35 35 36 10 10 10 38 38 39 11 11 11 41 41 42 12 12 12 44 44 45 13 13 13 47 47 48 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 6 13 13 9 10 10 11 12 12 7 19 20 19 20 20 8 21 22 21 22 22 5 23 24 23 24 24 6 25 26 25 26 26 14 27 28 27 28 28 15 29 30 29 30 30 16 31 32 31 32 32 17 33 34 33 34 34 2 18 18 35 36 37 36 37 37 38 39 40 39 40 40 41 42 43 42 43 43 44 45 46 45 46 46 47 48 49 48 49 49 117.1636 123.8907 118.9261 112.2289 111.4036 112.9769 112.4902 111.4654 113.4182 110.7164 109.4596 110.7413 110.337 109.8753 105.5923 110.4865 109.9721 109.2403 111.1457 109.1516 106.753 107.2407 113.6985 110.2508 110.4747 109.4516 105.702 106.7914 113.473 111.2295 110.9493 108.5549 105.8031 116.3108 107.2199 107.2324 109.8861 109.705 105.9589 110.0857 108.2511 112.6841 109.088 110.0422 106.5597 116.3017 107.096 107.2976 109.8501 109.7477 106.027 110.2352 107.9957 112.7435 109.0684 109.9629 106.6977 119.4776 122.4731 118.0482 112.0897 111.7353 110.9439 107.3603 107.2396 107.2128 111.0167 111.974 110.9928 107.0459 107.8598 107.7522 111.8859 111.7702 110.8722 107.4936 107.2126 107.3648 110.9336 111.9015 111.0527 107.0057 107.9371 107.8164 111.9783 109.4747 112.8064 107.0564 107.8839 107.3789 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 13 13 13 5 5 5 13 13 13 5 5 6 6 9 9 9 10 10 10 7 7 7 10 10 10 7 7 7 9 9 9 11 11 11 12 12 12 8 8 8 12 12 12 8 8 8 11 11 11 2 2 2 19 19 19 20 20 20 2 2 2 21 21 21 22 22 22 3 3 3 27 27 27 28 28 28 3 3 3 29 29 29 30 30 30 4 4 4 31 31 31 32 32 32 4 4 4 33 33 33 34 34 34 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 5 5 5 5 5 5 6 6 6 6 6 6 13 13 13 13 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 7 19 20 7 19 20 8 21 22 8 21 22 1 18 1 18 5 23 24 5 23 24 14 27 28 14 27 28 15 29 30 15 29 30 6 25 26 6 25 26 16 31 32 16 31 32 17 33 34 17 33 34 3 23 24 3 23 24 3 23 24 4 25 26 4 25 26 4 25 26 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 41 42 43 41 42 43 41 42 43 44 45 46 44 45 46 44 45 46 47 48 49 47 48 49 -89.3626 32.4878 148.5045 89.0088 -149.1408 -33.1241 -93.6649 29.3951 146.2465 87.8797 -149.0602 -32.2089 -179.5648 0.8133 -1.2204 179.1578 145.0563 -92.5187 25.969 -87.1277 35.2973 153.7851 62.102 -61.3007 -174.7234 -64.8745 171.7228 58.3001 160.7463 41.5877 -76.0004 -71.8418 168.9995 51.4115 134.1112 -103.3279 15.8295 -97.2059 25.355 144.5124 64.3711 -58.8797 -172.3528 -63.2857 173.4636 59.9905 161.692 42.6246 -75.0044 -70.1204 170.8122 53.1832 -174.9618 60.6302 -55.3613 63.7042 -60.7038 -176.6953 -52.3236 -176.7316 67.2769 167.4679 43.3407 -72.515 45.0931 -79.0342 165.1102 -72.3902 163.4826 47.6269 -61.0365 59.5248 179.1084 60.9725 -178.4662 -58.8826 177.0839 -62.3548 57.2288 -48.8125 70.7684 -168.7679 69.834 -170.5852 -50.1215 -173.5969 -54.016 66.4476 -59.6641 60.9502 -179.2992 62.1438 -177.2419 -57.4912 178.3417 -61.0441 58.7066 -48.14 71.285 -168.1775 70.2718 -170.3032 -49.7657 -173.0491 -53.6241 66.9134 -113.2365 5.3322 124.8292 66.3733 -175.058 -55.561 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 260 294 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 49 49 49 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= 14535 NPrTT= 71347 LenC2= 12697 LenP2D= 38964. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 2.26D-03 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 260 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00108 0.00233 0.00243 0.00308 0.00353 0.00365 0.00371 0.00381 0.00399 0.00413 0.00459 0.00518 0.00542 0.00574 0.00804 0.00904 0.01475 0.01637 0.01679 0.03726 0.03745 0.03750 0.03960 0.04009 0.04087 0.04286 0.04522 0.04678 0.05213 0.05303 0.05353 0.05397 0.05409 0.05417 0.05435 0.05444 0.05470 0.05486 0.05551 0.05571 0.05596 0.05606 0.05653 0.05656 0.07020 0.07375 0.08944 0.08983 0.09267 0.09369 0.09422 0.09484 0.09826 0.09965 0.12409 0.12613 0.12691 0.12905 0.12947 0.12988 0.13216 0.13246 0.14916 0.15610 0.15899 0.16000 0.16000 0.16000 0.16000 0.16002 0.16007 0.16014 0.16029 0.16039 0.16051 0.16093 0.16348 0.18765 0.19190 0.19401 0.20042 0.20463 0.21739 0.21981 0.22003 0.22402 0.22763 0.23448 0.24021 0.24897 0.25413 0.25926 0.27075 0.27677 0.27967 0.28499 0.29340 0.29483 0.29537 0.31354 0.31956 0.32088 0.32183 0.32252 0.32276 0.32289 0.32298 0.32311 0.32317 0.32362 0.32387 0.32411 0.32480 0.32602 0.32644 0.32712 0.32760 0.33052 0.33212 0.33387 0.33525 0.33758 0.33860 0.33906 0.33929 0.33973 0.34055 0.34121 0.34161 0.34196 0.34210 0.34225 0.34259 0.34291 0.34335 0.34426 0.34591 0.35999 0.36703 0.44781 0.84494 RFO step: Lambda=-4.72562481D-08. 1 2 3 0.00242651 0.00000212 0.00000000 0.00000098 0.00000006 0.00000006 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 A84 A85 A86 A87 A88 A89 A90 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 2.40725 2.79066 2.80169 2.63047 2.79892 2.80725 2.80640 2.79606 2.80236 2.80050 2.93583 2.09127 2.08263 2.93232 2.08924 2.08292 2.11010 2.09034 2.11271 2.08660 2.93566 2.09176 2.08953 2.90991 2.09218 2.11551 2.93704 2.09046 2.09000 2.91083 2.09313 2.11751 2.89169 2.08944 2.08831 2.08988 2.08693 2.08767 2.08905 2.08946 2.08931 2.09030 2.08706 2.08772 2.08955 2.09056 2.07883 2.08673 2.05483 2.16947 2.05881 1.99776 1.96956 2.01451 2.00045 1.97467 2.02426 1.97261 1.89119 1.93356 1.90599 1.89826 1.85863 1.95839 1.89181 1.90668 1.92345 1.88975 1.89271 1.93648 1.96563 1.90617 1.90269 1.89515 1.85483 1.93838 1.96141 1.91226 1.90604 1.87465 1.86779 2.02995 1.87123 1.88985 1.90588 1.90785 1.85070 1.97927 1.87174 1.95366 1.89225 1.91036 1.85067 2.02992 1.86941 1.89208 1.90384 1.90780 1.85260 1.98104 1.87028 1.95842 1.89119 1.90768 1.84896 2.11413 2.11372 2.05526 1.94310 1.94951 1.92227 1.88548 1.88211 1.87880 1.92363 1.95663 1.92233 1.88894 1.89587 1.87470 1.93948 1.95250 1.92187 1.88680 1.88133 1.87932 1.92291 1.95597 1.92325 1.88814 1.89687 1.87501 1.93840 1.87434 1.97194 1.88995 1.88367 1.90389 -1.49669 0.61813 2.65108 1.65845 -2.50991 -0.47697 -1.70569 0.42241 2.48163 1.42323 -2.73185 -0.67264 3.12025 -0.00883 -0.00777 -3.13685 2.42371 -1.72115 0.33525 -1.50840 0.62993 2.68632 1.20890 -0.92903 -2.91892 -1.12139 3.02387 1.03398 2.85398 0.76557 -1.25727 -1.08606 3.10871 1.08587 2.39510 -1.74705 0.32693 -1.51367 0.62736 2.70134 1.21064 -0.92318 -2.91545 -1.14142 3.00794 1.01567 2.85537 0.76820 -1.25427 -1.06438 3.13163 1.10916 3.03343 0.85900 -1.15472 0.92700 -1.24743 3.02203 -1.09473 3.01403 1.00030 3.02238 0.84967 -1.17008 0.91243 -1.26029 3.00315 -1.15512 2.95535 0.93560 -1.01460 1.09489 -3.10145 1.10506 -3.06863 -0.98179 3.12256 -1.05113 1.03571 -0.93414 1.17111 -3.02574 1.14253 -3.03541 -0.94907 -3.12934 -1.02409 1.06225 -1.01712 1.09360 -3.10041 1.09851 -3.07395 -0.98478 3.11713 -1.05534 1.03383 -0.93415 1.16915 -3.02711 1.14105 -3.03884 -0.95191 -3.13485 -1.03155 1.05538 -1.86267 0.20077 2.30098 1.26641 -2.95333 -0.85312 0.00003 0.00003 0.00000 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00002 0.00001 0.00001 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0.00041 -0.00015 -0.00014 -0.00012 -0.00010 -0.00008 -0.00007 0.00073 0.00066 0.00068 0.00093 0.00087 0.00088 0.00044 0.00043 0.00038 0.00024 0.00023 0.00018 0.00014 0.00012 0.00014 0.00036 0.00033 0.00035 -0.00034 -0.00030 -0.00028 -0.00035 -0.00031 -0.00029 -0.00033 -0.00029 -0.00027 0.00028 0.00031 0.00038 0.00026 0.00029 0.00037 0.00020 0.00023 0.00031 -0.00003 -0.00005 -0.00004 0.00002 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00015 -0.00011 -0.00015 -0.00011 -0.00007 -0.00011 -0.00019 -0.00015 -0.00019 0.00000 -0.00004 -0.00002 0.00006 0.00002 0.00005 0.00001 -0.00003 0.00000 -0.00011 -0.00006 -0.00009 -0.00002 0.00003 0.00000 -0.00010 -0.00005 -0.00008 -0.00116 -0.00105 -0.00115 -0.00111 -0.00100 -0.00110 0.00005 0.00007 -0.00003 -0.00005 0.00005 0.00006 0.00001 -0.00003 -0.00001 0.00005 -0.00003 -0.00002 0.00001 -0.00003 -0.00003 0.00001 0.00002 -0.00001 0.00002 -0.00001 -0.00002 0.00000 0.00001 0.00002 -0.00001 -0.00004 0.00002 -0.00001 0.00000 -0.00002 -0.00002 0.00000 0.00001 0.00001 0.00002 0.00001 0.00000 0.00002 0.00002 0.00002 0.00002 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00002 0.00000 0.00000 -0.00007 0.00008 -0.00004 0.00009 -0.00022 -0.00009 -0.00015 -0.00001 -0.00003 -0.00009 0.00009 -0.00004 0.00005 0.00003 -0.00008 -0.00002 -0.00003 0.00006 0.00004 0.00004 0.00008 0.00007 -0.00001 -0.00012 -0.00008 0.00004 0.00001 0.00000 -0.00010 0.00009 -0.00002 0.00003 0.00004 0.00000 -0.00009 0.00002 -0.00001 0.00004 -0.00012 0.00000 -0.00003 0.00007 0.00006 0.00004 -0.00006 -0.00005 0.00000 0.00009 0.00004 -0.00002 0.00004 -0.00006 0.00004 -0.00008 0.00003 0.00003 0.00004 -0.00006 0.00002 0.00004 0.00006 -0.00011 0.00002 0.00000 -0.00001 -0.00006 0.00001 0.00004 -0.00003 0.00002 0.00003 -0.00001 -0.00008 0.00004 0.00001 0.00001 0.00004 0.00003 -0.00001 -0.00004 0.00001 -0.00001 0.00003 -0.00002 -0.00008 0.00012 0.00000 -0.00004 0.00003 0.00012 -0.00002 0.00001 -0.00014 -0.00027 -0.00025 0.00077 0.00078 0.00079 0.00101 0.00102 0.00103 0.00041 0.00042 0.00015 0.00016 0.00145 0.00141 0.00150 0.00117 0.00113 0.00122 -0.00053 -0.00058 -0.00058 -0.00039 -0.00044 -0.00045 -0.00019 -0.00020 -0.00023 -0.00038 -0.00039 -0.00043 -0.00040 -0.00028 -0.00031 -0.00067 -0.00055 -0.00058 0.00016 0.00012 0.00017 0.00050 0.00047 0.00051 0.00029 0.00041 0.00039 -0.00002 0.00010 0.00007 0.00018 0.00012 0.00018 0.00035 0.00029 0.00034 0.00032 0.00025 0.00031 -0.00034 -0.00041 -0.00048 -0.00031 -0.00038 -0.00044 -0.00041 -0.00048 -0.00054 -0.00030 -0.00021 -0.00025 -0.00026 -0.00017 -0.00021 -0.00020 -0.00012 -0.00016 -0.00006 -0.00014 -0.00008 -0.00010 -0.00018 -0.00011 0.00002 -0.00006 0.00001 -0.00009 -0.00014 -0.00012 -0.00012 -0.00018 -0.00015 -0.00008 -0.00013 -0.00011 0.00044 0.00046 0.00046 0.00033 0.00036 0.00036 0.00034 0.00037 0.00037 0.00031 0.00025 0.00030 0.00030 0.00024 0.00029 0.00010 0.00005 -0.00002 -0.00010 -0.00006 0.00000 -0.00004 -0.00004 -0.00002 0.00002 0.00005 -0.00002 0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00004 0.00001 0.00002 0.00002 0.00000 0.00003 0.00001 -0.00003 0.00006 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00003 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00003 -0.00007 0.00011 -0.00003 0.00010 -0.00019 -0.00001 -0.00011 0.00005 -0.00005 -0.00006 0.00008 -0.00007 0.00009 0.00001 -0.00012 -0.00002 -0.00006 0.00011 0.00002 0.00007 0.00008 0.00008 0.00001 -0.00018 -0.00001 0.00002 0.00006 -0.00001 -0.00003 0.00002 -0.00005 0.00000 -0.00002 0.00007 -0.00006 0.00002 -0.00006 0.00005 -0.00007 0.00004 -0.00002 0.00000 0.00004 0.00001 -0.00009 0.00003 0.00004 0.00007 -0.00001 -0.00003 0.00011 0.00001 0.00001 -0.00013 0.00000 -0.00001 0.00002 -0.00015 0.00013 0.00002 0.00004 -0.00010 0.00002 0.00001 0.00001 -0.00006 0.00002 0.00000 -0.00001 0.00003 0.00001 -0.00003 -0.00011 0.00007 0.00001 0.00002 0.00005 0.00004 0.00001 -0.00007 0.00003 -0.00002 0.00001 0.00004 -0.00012 0.00002 0.00008 -0.00004 0.00002 0.00060 0.00043 0.00046 0.00011 -0.00005 -0.00003 0.00060 0.00066 0.00070 0.00106 0.00111 0.00115 0.00065 0.00061 0.00017 0.00013 0.00195 0.00183 0.00191 0.00174 0.00162 0.00170 0.00003 -0.00005 -0.00011 0.00011 0.00004 -0.00003 -0.00034 -0.00033 -0.00036 -0.00048 -0.00047 -0.00050 0.00033 0.00039 0.00037 0.00026 0.00032 0.00030 0.00060 0.00055 0.00055 0.00075 0.00070 0.00069 0.00044 0.00052 0.00052 0.00034 0.00043 0.00043 -0.00015 -0.00019 -0.00010 0.00001 -0.00002 0.00006 -0.00002 -0.00005 0.00003 -0.00007 -0.00011 -0.00009 -0.00004 -0.00009 -0.00007 -0.00020 -0.00024 -0.00023 -0.00033 -0.00026 -0.00029 -0.00024 -0.00017 -0.00019 -0.00019 -0.00012 -0.00015 -0.00022 -0.00025 -0.00022 -0.00021 -0.00024 -0.00022 -0.00017 -0.00021 -0.00018 -0.00009 -0.00018 -0.00014 -0.00006 -0.00015 -0.00011 -0.00007 -0.00016 -0.00011 0.00033 0.00040 0.00037 0.00031 0.00039 0.00036 0.00024 0.00031 0.00028 -0.00085 -0.00081 -0.00085 -0.00081 -0.00077 -0.00081 2.40735 2.79072 2.80166 2.63037 2.79886 2.80725 2.80636 2.79602 2.80234 2.80053 2.93588 2.09125 2.08265 2.93231 2.08922 2.08291 2.11012 2.09035 2.11274 2.08661 2.93568 2.09178 2.08953 2.90994 2.09219 2.11548 2.93710 2.09046 2.09000 2.91083 2.09313 2.11753 2.89171 2.08942 2.08830 2.08988 2.08692 2.08767 2.08905 2.08946 2.08931 2.09028 2.08706 2.08771 2.08954 2.09055 2.07882 2.08673 2.05480 2.16940 2.05892 1.99773 1.96966 2.01432 2.00044 1.97456 2.02431 1.97255 1.89113 1.93364 1.90592 1.89835 1.85864 1.95828 1.89180 1.90662 1.92357 1.88977 1.89277 1.93656 1.96572 1.90618 1.90251 1.89514 1.85485 1.93844 1.96140 1.91223 1.90606 1.87461 1.86780 2.02993 1.87130 1.88979 1.90591 1.90779 1.85075 1.97921 1.87178 1.95364 1.89225 1.91040 1.85068 2.02983 1.86944 1.89212 1.90391 1.90779 1.85257 1.98114 1.87028 1.95843 1.89107 1.90768 1.84895 2.11415 2.11358 2.05539 1.94312 1.94955 1.92216 1.88550 1.88212 1.87882 1.92358 1.95665 1.92233 1.88893 1.89591 1.87470 1.93944 1.95240 1.92194 1.88681 1.88134 1.87938 1.92295 1.95598 1.92318 1.88818 1.89684 1.87502 1.93844 1.87422 1.97196 1.89003 1.88363 1.90391 -1.49609 0.61857 2.65154 1.65856 -2.50996 -0.47700 -1.70508 0.42307 2.48233 1.42429 -2.73074 -0.67148 3.12090 -0.00822 -0.00760 -3.13672 2.42566 -1.71931 0.33717 -1.50666 0.63155 2.68803 1.20893 -0.92907 -2.91903 -1.12128 3.02390 1.03394 2.85364 0.76524 -1.25763 -1.08654 3.10824 1.08537 2.39543 -1.74666 0.32730 -1.51341 0.62768 2.70164 1.21124 -0.92263 -2.91490 -1.14067 3.00864 1.01637 2.85580 0.76872 -1.25375 -1.06404 3.13206 1.10959 3.03328 0.85882 -1.15482 0.92701 -1.24745 3.02209 -1.09475 3.01398 1.00033 3.02232 0.84956 -1.17018 0.91238 -1.26037 3.00307 -1.15533 2.95511 0.93536 -1.01493 1.09463 -3.10175 1.10483 -3.06880 -0.98198 3.12238 -1.05125 1.03556 -0.93435 1.17086 -3.02596 1.14232 -3.03565 -0.94929 -3.12951 -1.02430 1.06206 -1.01721 1.09342 -3.10055 1.09845 -3.07411 -0.98489 3.11706 -1.05549 1.03372 -0.93382 1.16955 -3.02674 1.14136 -3.03845 -0.95155 -3.13461 -1.03124 1.05566 -1.86353 0.19996 2.30013 1.26560 -2.95409 -0.85393 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000031 0.000008 0.009315 0.002427 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.385318e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 13 5 6 13 7 9 10 8 11 12 7 19 20 8 21 22 23 24 25 26 14 27 28 15 29 30 16 31 32 17 33 34 18 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 1.2739 1.4768 1.4826 1.392 1.4811 1.4855 1.4851 1.4796 1.4829 1.482 1.5536 1.1067 1.1021 1.5517 1.1056 1.1022 1.1166 1.1062 1.118 1.1042 1.5535 1.1069 1.1057 1.5399 1.1071 1.1195 1.5542 1.1062 1.106 1.5403 1.1076 1.1205 1.5302 1.1057 1.1051 1.1059 1.1044 1.1047 1.1055 1.1057 1.1056 1.1061 1.1044 1.1048 1.1057 1.1063 1.1001 1.1043 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 5 5 6 7 7 9 8 8 11 2 2 2 7 7 19 2 2 2 8 8 21 3 3 3 5 5 23 4 4 4 6 6 25 3 3 3 14 14 27 3 3 3 15 15 29 4 4 4 16 16 31 4 4 4 17 17 33 1 1 2 9 9 9 35 35 36 10 10 10 38 38 39 11 11 11 41 41 42 12 12 12 44 44 45 13 13 13 47 47 48 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 6 13 13 9 10 10 11 12 12 7 19 20 19 20 20 8 21 22 21 22 22 5 23 24 23 24 24 6 25 26 25 26 26 14 27 28 27 28 28 15 29 30 29 30 30 16 31 32 31 32 32 17 33 34 33 34 34 2 18 18 35 36 37 36 37 37 38 39 40 39 40 40 41 42 43 42 43 43 44 45 46 45 46 46 47 48 49 48 49 49 117.733 124.3015 117.9611 114.4634 112.8473 115.4227 114.6173 113.1405 115.9818 113.0222 108.3574 110.7848 109.2053 108.7623 106.4919 112.2077 108.3929 109.2447 110.2057 108.275 108.4441 110.9523 112.6225 109.2154 109.016 108.584 106.2739 111.061 112.3804 109.5642 109.2079 107.4098 107.0167 116.3075 107.2135 108.2807 109.199 109.3115 106.0373 113.404 107.243 111.9365 108.4179 109.4557 106.0356 116.3058 107.1092 108.4084 109.082 109.3088 106.1463 113.505 107.1589 112.2093 108.3575 109.302 105.9376 121.1309 121.1074 117.7577 111.3316 111.6989 110.1378 108.0299 107.837 107.6475 110.2161 112.1065 110.1414 108.2286 108.6254 107.4121 111.1238 111.8703 110.115 108.1058 107.7922 107.6774 110.1746 112.069 110.1943 108.1825 108.6824 107.4302 111.0621 107.3916 112.9837 108.2864 107.9262 109.0849 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 6 13 13 13 5 5 5 13 13 13 5 5 6 6 9 9 9 10 10 10 7 7 7 10 10 10 7 7 7 9 9 9 11 11 11 12 12 12 8 8 8 12 12 12 8 8 8 11 11 11 2 2 2 19 19 19 20 20 20 2 2 2 21 21 21 22 22 22 3 3 3 27 27 27 28 28 28 3 3 3 29 29 29 30 30 30 4 4 4 31 31 31 32 32 32 4 4 4 33 33 33 34 34 34 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 5 5 5 5 5 5 6 6 6 6 6 6 13 13 13 13 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 7 19 20 7 19 20 8 21 22 8 21 22 1 18 1 18 5 23 24 5 23 24 14 27 28 14 27 28 15 29 30 15 29 30 6 25 26 6 25 26 16 31 32 16 31 32 17 33 34 17 33 34 3 23 24 3 23 24 3 23 24 4 25 26 4 25 26 4 25 26 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 41 42 43 41 42 43 41 42 43 44 45 46 44 45 46 44 45 46 47 48 49 47 48 -85.7542 35.4165 151.8956 95.0221 -143.8072 -27.3281 -97.7288 24.2025 142.1869 81.5452 -156.5236 -38.5392 178.7771 -0.5062 -0.445 -179.7283 138.8685 -98.6144 19.2086 -86.425 36.092 153.9151 69.265 -53.2293 -167.2416 -64.251 173.2547 59.2424 163.5212 43.8642 -72.0363 -62.2267 178.1162 62.2158 137.2293 -100.0983 18.732 -86.727 35.9453 154.7756 69.3645 -52.8944 -167.0431 -65.3986 172.3425 58.1938 163.6005 44.0146 -71.8646 -60.9847 179.4295 63.5503 173.8027 49.2173 -66.1607 53.1132 -71.4723 173.1498 -62.7236 172.691 57.313 173.1698 48.6825 -67.0408 52.2782 -72.2091 172.0676 -66.1836 169.3291 53.6057 -58.1324 62.7326 -177.7002 63.3155 -175.8195 -56.2523 178.9098 -60.2252 59.342 -53.5223 67.0997 -173.3621 65.4619 -173.9161 -54.378 -179.298 -58.676 60.8622 -58.2766 62.6589 -177.6404 62.94 -176.1245 -56.4238 178.5982 -60.4663 59.2344 -53.5229 66.9871 -173.4407 65.3773 -174.1126 -54.5404 -179.6135 -59.1035 60.4687 -106.7234 11.5033 131.8365 72.56 -169.2132 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 226.1692999999999 AuxInfo=1/0/N:14,15,16,17,18,9,10,11,12,7,8,5,6,13,3,4,2,1/E:(1,2,3,4)(6,7,8,9)(10,11)(12,13)(15,16)/CRV:14.3,18.1/rA:49O1NNNCCCCCCCCC3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2;s3s5;s4s6;s3;s3;s4;s4;s1s2;s9;s10;s11;s12;s13;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.268416 0.000000 5.753040 3.771523 0.000000 4.545706 3.760362 6.530085 0.000000 3.640952 1.479783 2.451289 4.523150 0.000000 2.733192 1.487874 4.637535 2.442963 2.532559 0.000000 4.403206 2.491420 1.496329 5.468276 1.548115 3.336555 0.000000 3.347495 2.493524 5.644472 1.496035 3.375371 1.546886 4.543827 0.000000 6.560305 4.866294 1.491921 7.866898 3.713393 5.816599 2.480705 6.965868 0.000000 6.687251 4.510951 1.500519 6.446114 3.192904 4.997199 2.475746 5.840773 2.495024 0.000000 5.115543 4.886095 7.952036 1.490528 5.816682 3.639297 6.847981 2.483096 9.280290 7.918870 0.000000 5.736940 4.453382 6.429228 1.499307 4.767798 3.296415 5.645168 2.475410 7.839575 6.019064 2.499192 0.000000 1.222934 1.401285 4.619057 4.633903 2.542808 2.488827 3.358694 3.286415 5.455047 5.622395 5.479610 5.573992 0.000000 7.065368 5.502504 2.567869 8.252353 4.582846 6.215061 3.084074 7.532320 1.530846 3.127026 9.679578 8.251401 6.104973 0.000000 7.902567 5.721812 2.483253 7.579331 4.289266 6.303524 3.794205 6.953656 3.085813 1.529320 9.017237 6.984179 6.771584 3.926640 0.000000 5.761575 5.552930 8.578306 2.567142 6.364501 4.569796 7.606163 3.109544 9.972990 8.543952 1.531522 3.118484 6.063048 10.562197 9.464367 0.000000 6.874316 5.677616 7.385959 2.484884 5.993111 4.375628 6.622020 3.798441 8.723721 6.792822 3.076430 1.529755 6.806728 8.921092 7.776763 3.884971 0.000000 2.393793 2.491027 4.501198 6.020714 2.935080 3.861200 3.555731 4.604525 5.072890 5.759574 6.881806 6.825902 1.503449 5.917081 6.707078 7.312100 8.122935 0.000000 4.359922 2.127133 2.732402 4.073717 1.112626 2.628602 2.198149 3.118628 4.183731 2.934792 5.428600 4.005953 3.387496 5.043552 3.929683 5.893076 5.241768 3.933050 0.000000 3.922204 2.143458 2.631706 5.305880 1.112792 3.420997 2.192335 4.018661 3.752368 3.577667 6.493661 5.543329 2.731081 4.899254 4.356891 6.837523 6.869375 2.591600 1.772521 0.000000 3.733279 2.138203 4.262830 2.586582 2.625271 1.109330 3.067393 2.204889 5.460332 4.353586 3.986155 3.021164 3.355530 5.707379 5.722097 5.026338 3.885176 4.588170 2.482537 3.683947 0.000000 2.412206 2.134664 5.376469 2.784207 3.400449 1.116999 3.952946 2.185009 6.392742 5.830711 3.696068 3.920516 2.616763 6.610957 7.215849 4.819637 4.771839 4.085057 3.681152 4.255312 1.786797 0.000000 4.622267 2.763212 2.192049 5.099722 2.197686 3.112080 1.109663 4.440268 3.057247 2.620447 6.516350 5.243376 3.776738 3.165244 4.122663 7.448405 6.014251 4.301847 2.550259 3.115360 2.544738 3.611384 0.000000 4.114616 2.706703 2.150459 6.073369 2.185597 3.733414 1.111100 5.055798 2.526848 3.398381 7.364080 6.461439 3.115533 2.992902 4.621619 8.162984 7.441464 3.062628 3.111363 2.572826 3.669216 4.103075 1.770099 0.000000 3.875090 2.643197 5.332138 2.188095 3.104252 2.201718 4.463991 1.108430 6.733975 5.466583 3.140766 2.568624 3.533456 7.486568 6.394231 3.326210 4.073475 4.601900 2.631243 3.553752 2.688117 3.100618 4.545679 5.098791 0.000000 2.890987 2.835052 6.361952 2.164032 3.962130 2.174308 5.194701 1.113082 7.612447 6.736804 2.514144 3.372299 3.143015 8.221307 7.833767 2.930322 4.624265 4.452217 3.916015 4.426791 3.096773 2.422352 5.198799 5.526403 1.771881 0.000000 6.187678 4.782038 2.109057 8.137877 3.778747 5.926555 2.708293 7.088382 1.113119 3.426442 9.480908 8.282125 5.087972 2.177560 3.983531 10.134355 9.271874 4.447578 4.478517 3.610997 5.767369 6.422345 3.486433 2.347998 6.879736 7.590084 0.000000 7.517980 5.749338 2.109703 8.634276 4.465420 6.709291 3.418612 7.743473 1.113773 2.700419 10.061284 8.467098 6.368557 2.175722 2.691901 10.663285 9.352088 5.888424 4.779528 4.351793 6.324677 7.370714 4.006977 3.585735 7.389757 8.420975 1.777994 0.000000 6.292563 4.037887 2.129760 5.477153 2.817067 4.303808 2.567456 4.966315 3.430066 1.112833 6.941508 4.950861 5.297601 4.049221 2.165714 7.527534 5.754988 5.665263 2.220851 3.361292 3.620148 5.228086 2.567749 3.651819 4.552568 5.926866 4.229020 3.743208 0.000000 7.154806 5.053355 2.185161 6.762472 3.910729 5.354174 2.903359 6.329669 2.736807 1.111957 8.252939 6.320715 6.174928 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7.340955 7.836272 2.562724 3.112483 4.330268 3.167989 9.421513 9.904456 7.053226 8.668911 0.000000 8.004164 6.133440 2.905418 8.532255 5.135238 6.602718 3.664738 7.897263 2.214493 2.935007 9.993335 8.259660 7.000099 1.105084 3.486688 10.886397 8.946315 7.030551 5.357554 5.549788 5.894723 7.003443 3.588139 3.816101 7.830755 8.657948 3.114262 2.549000 3.934729 2.371189 10.207030 10.444810 7.179556 8.775468 1.788887 0.000000 8.164382 6.572575 3.512288 9.538823 5.611882 7.338011 4.150091 8.701218 2.195296 4.162995 10.950897 9.474822 7.136866 1.105915 4.625747 11.823512 10.301377 6.823135 6.104610 5.764160 6.847981 7.661425 4.371202 3.836537 8.644818 9.300847 2.499357 2.520233 5.175133 3.923442 11.023832 11.504351 8.436504 9.980341 1.787369 1.784730 0.000000 8.014736 5.753944 2.749379 7.637221 4.323079 6.313250 4.037306 6.888842 3.373411 2.183131 9.009439 7.040384 6.831187 4.480627 1.104358 9.307480 8.057238 6.799281 3.837435 4.326043 5.720585 7.252433 4.570434 4.811193 6.224097 7.706487 4.094795 2.894702 2.536114 3.104816 9.500560 9.641149 6.058594 6.982373 5.193789 4.321407 5.180953 0.000000 8.746019 6.516934 2.880806 8.534015 5.141313 7.025103 4.303041 7.876372 2.871257 2.207266 9.983037 7.936165 7.581985 3.450940 1.104749 10.496934 8.765666 7.545186 4.871866 5.300941 6.297620 7.807156 4.627094 4.918181 7.403744 8.733222 3.846177 2.236192 3.099042 2.541712 10.429899 10.516488 6.864299 8.075965 4.347527 3.014496 4.014521 1.789792 0.000000 8.706505 6.388223 3.470863 7.614575 5.119131 6.582033 4.622033 7.182565 4.113468 2.183015 9.028603 6.776313 7.633732 4.690006 1.105476 9.459421 7.490516 7.887358 4.499494 5.464970 5.745441 7.447789 4.740010 5.520551 6.645608 8.148602 5.091825 3.767719 2.462706 2.526689 9.629637 9.473997 5.741044 6.816033 5.345981 4.120414 5.474548 1.794856 1.781422 0.000000 5.212613 5.177088 8.234900 2.863662 5.984764 4.468974 7.345213 2.930698 9.637039 8.240077 2.208344 3.568160 5.485977 10.474836 9.145753 1.105696 4.577650 6.610565 5.561689 6.332058 5.053519 4.854782 7.298648 7.937241 2.874215 2.627694 9.708622 10.234153 7.231999 8.745972 2.555746 3.111372 4.355233 3.210857 10.113182 10.666671 11.484893 8.893454 10.180552 9.248837 0.000000 6.538874 6.127059 8.726466 2.906632 6.768469 5.139444 7.972320 3.666700 10.189991 8.425547 2.217694 2.959491 6.730188 10.927219 9.240996 1.105613 3.505877 7.957427 6.131715 7.280786 5.390252 5.550597 7.762458 8.723712 3.600775 3.817851 10.444533 10.729661 7.343161 8.818791 3.115185 2.554122 3.963983 2.415209 10.609363 10.939871 11.993558 9.090974 10.316196 9.131245 1.790186 0.000000 6.322676 6.558202 9.694375 3.510378 7.493579 5.601735 8.737574 4.150631 11.101873 9.598352 2.195813 4.178012 6.827877 11.801167 10.557144 1.106137 4.631346 8.073605 7.079442 7.956914 6.114555 5.732970 8.524646 9.323766 4.390160 3.840017 11.222171 11.747752 8.565366 9.969846 2.498714 2.520052 5.191596 3.962897 11.357478 11.927846 12.836067 10.405370 11.598777 10.563403 1.787050 1.785676 0.000000 6.664189 5.762537 7.492239 2.749189 6.310719 4.328650 6.719682 4.037936 8.792473 6.875683 3.360242 2.183078 6.750516 8.932411 7.956356 4.478291 1.104424 8.190358 5.779712 7.301862 3.848034 4.384592 5.951012 7.509270 4.569595 4.809522 9.322728 9.466579 5.964156 6.697904 4.074763 2.875208 2.534757 3.104393 8.461486 8.674224 10.017436 8.340818 8.859703 7.705880 5.194356 4.331758 5.172366 0.000000 7.274581 6.516590 8.509414 2.879545 7.081357 5.143863 7.790797 4.301888 9.910719 7.888226 2.868864 2.207249 7.424541 10.259413 8.809386 3.454185 1.104776 8.843214 6.420151 7.936139 4.887939 5.341287 7.196648 8.625083 4.624665 4.920319 10.398236 10.505516 6.861542 7.902280 3.842739 2.232472 3.099092 2.542466 9.868379 10.034525 11.360221 9.017285 9.808325 8.502360 4.352076 3.025118 4.016699 1.789347 0.000000 7.665725 6.394350 7.570478 3.470113 6.615209 5.128291 7.099522 4.624061 8.937753 6.709774 4.113340 2.184316 7.539491 9.229361 7.494118 4.706470 1.105742 8.857176 5.827145 7.518803 4.523938 5.521980 6.469873 8.047822 4.739688 5.524126 9.574629 9.428916 5.719665 6.643697 5.086343 3.762415 2.464402 2.523639 8.963512 8.858811 10.330542 7.803601 8.464550 7.050030 5.366924 4.148883 5.488852 1.795767 1.781864 0.000000 3.096834 2.908103 4.928815 6.190837 3.075472 4.276804 4.076711 4.716766 5.598884 6.070691 6.960901 6.953535 2.186813 6.679179 6.994332 7.232740 8.402540 1.106277 3.851231 2.373417 4.993674 4.717267 4.855350 3.814843 4.514940 4.462472 4.978573 6.247183 5.835041 6.805391 6.672207 7.984378 6.570998 7.091599 6.400990 7.458548 7.278399 6.581910 7.544633 7.829019 6.398790 7.799328 7.984942 8.517807 8.989342 8.997027 0.000000 2.526612 3.383276 5.753437 6.643850 4.008318 4.594068 4.637781 5.272037 6.218951 6.979420 7.305011 7.636341 2.134950 6.976607 8.099961 7.817814 8.951901 1.100070 4.970310 3.644628 5.412512 4.616210 5.192313 4.056443 5.435456 4.845967 5.500951 7.043801 6.827437 7.502151 6.780820 8.253139 7.304255 7.982637 6.457425 7.842598 7.486008 7.867309 8.554059 8.958846 7.093532 8.550001 8.453047 8.869590 9.512597 9.667093 1.788212 0.000000 3.250243 2.777446 4.052432 6.547116 2.787445 4.203070 3.084278 5.176432 4.429517 5.374826 7.521481 7.248384 2.209187 5.262553 6.450712 8.109070 8.564484 1.104250 3.852807 2.370972 4.709323 4.469712 3.829799 2.422995 5.185141 5.126837 3.719755 5.251750 5.390626 5.916242 7.219226 8.426817 6.677872 7.606775 4.860366 6.139050 5.788514 6.267469 6.822897 7.369578 7.442281 8.662144 8.919236 8.484076 9.292867 9.114915 1.787518 1.795521 0.000000 0.4764736 0.1806429 0.1419605 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= 235 235 235 235 236 MxSgAt= 49 MxSgA2= 49. 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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= 14535 NPrTT= 71347 LenC2= 12656 LenP2D= 38704. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 2.27D-03 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 235 235 235 235 236 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -789.976275324708 -790.019284651812 -0.043009327104 -790.292444292591 -0.273159640779 -789.289786475034 1.002657817557 -790.348102908772 -1.058316433738 -790.452008701598 -0.103905792826 -790.454116030624 -0.002107329026 -790.454324744420 -0.000208713797 -790.454345507065 -0.000020762645 -790.454301409387 0.000044097679 -790.454303048015 -0.000001638628 -790.454302297876 0.000000750139 -790.454303487121 -0.000001189245 -790.454303539105 -0.000000051984 -790.454303539735 -0.000000000629 -790.454303539823 -0.000000000088 -790.454303539814 0.000000000009 -790.454303540 17 7.866905078640e+02 -4.677683738689e+03 1.680894915441e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 197244 IEndB= 197244 NGot= 402653184 MDV= 402531387 LenX= 402531387 LenY= 402472382 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -8.99233686e-01 -1.33104197e+00 3.98319223e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.052588239 0.042918053 -0.025360235 -0.005030154 -0.006519317 0.001401877 0.003209133 -0.002637664 -0.015776434 0.000305945 -0.000216388 0.016715145 0.003910600 0.007689573 -0.000895898 -0.003155848 0.011412374 0.000329149 -0.005475789 -0.000364996 0.013133438 0.004044272 0.002488360 -0.012919708 -0.004573631 0.001873072 0.013736766 0.002224139 0.006304653 0.007659148 0.001602661 0.000839447 -0.014646098 -0.003088389 0.005837686 -0.009465067 -0.031951258 -0.043280748 0.014409915 -0.001193614 -0.001342142 -0.004478703 -0.000495935 -0.002869509 0.002288271 0.001893375 -0.000267987 0.003667763 0.000333086 -0.002543214 -0.001678491 -0.010532991 0.009998089 0.005841527 -0.000344464 0.003304183 -0.002550824 0.000021268 -0.001690310 -0.007039735 -0.000080219 0.000821178 0.004636586 -0.002261955 -0.004376992 0.007685885 0.001667915 -0.002579176 -0.001564440 -0.000168212 -0.002636026 0.003861443 -0.001816944 -0.003598376 0.001513561 -0.001426406 -0.004188978 -0.003289617 0.000695658 -0.003372932 -0.000814861 0.002406992 0.003316647 -0.002720334 -0.004017777 0.002231491 -0.000620107 0.000565904 -0.000352731 -0.002490120 -0.000654310 -0.004337554 0.001892020 -0.001280428 0.003443664 0.002373936 0.003108721 0.002214327 -0.000515635 -0.000318370 0.000006945 0.003074760 0.004752956 0.004065019 -0.002988914 -0.000028720 -0.006020449 -0.001572941 -0.006277749 0.002039923 -0.000814293 0.002549148 0.002951554 0.002462466 -0.005668061 -0.000884233 -0.002090588 0.001196301 -0.007398510 -0.000411643 -0.004134847 0.004405571 0.003329446 0.000495973 -0.006157693 0.002619614 0.006483003 0.002041468 -0.000788148 -0.002946873 0.002536923 -0.002546701 0.006048893 -0.000715522 0.001240611 -0.001318857 -0.007510405 0.002027741 -0.000612551 -0.002523175 0.004847219 0.003050385 -0.001367000 -0.001662134 -0.004300218 -0.002988170 -0.001046616 0.052588239 0.008853064 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -790.466022795736 -790.466035472223 -0.000012676487 -790.466034759325 0.000000712899 -790.466035566800 -0.000000807475 -790.466035586796 -0.000000019996 -790.466035587828 -0.000000001032 -790.466035587968 -0.000000000139 -790.466035587969 -0.000000000001 -790.466035588 8 7.863197393008e+02 -4.655956779711e+03 1.670177120636e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 197244 IEndB= 197244 NGot= 402653184 MDV= 402531387 LenX= 402531387 LenY= 402472382 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.714856 -14.021122 -13.989636 -13.977371 -9.985550 -9.932878 -9.924952 -9.923648 -9.922183 -9.917789 -9.915359 -9.909945 -9.909386 -9.893963 -9.887466 -9.886563 -9.880418 -9.876664 -0.929262 -0.847898 -0.834489 -0.824341 -0.697953 -0.687690 -0.684010 -0.678359 -0.660059 -0.642593 -0.619930 -0.577507 -0.573083 -0.566772 -0.562189 -0.503791 -0.493696 -0.478186 -0.450850 -0.437488 -0.435381 -0.427890 -0.415933 -0.410147 -0.396040 -0.391246 -0.386104 -0.380615 -0.372378 -0.371047 -0.362592 -0.360165 -0.354431 -0.344796 -0.340691 -0.336781 -0.332010 -0.330171 -0.327847 -0.322349 -0.317260 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0.55487 0.42543 0.29523 -0.91920 0.59142 0.59344 0.62981 0.83299 -1.38031 -0.09945 0.42664 0.25053 -0.52545 0.43417 -0.20287 0.14057 0.65696 0.55887 -0.34207 0.49457 -0.03998 -0.10231 -0.15506 -0.16357 -0.05275 0.10239 -0.10751 0.01253 0.00072 0.00784 -0.00586 -0.01705 0.01107 -0.12276 0.06132 -0.01388 0.02909 0.03035 0.02867 -0.00050 -0.02030 -0.01452 -0.00085 0.00642 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 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 47 H 1S 2S 48 H 1S 2S 49 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|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|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S 1.13251 0.85922 0.96943 0.86826 1.07867 1.24974 1.04995 0.29892 0.40805 0.38043 1.15921 0.83111 0.82108 0.68717 0.99460 0.95782 1.12339 0.15857 0.01061 0.34337 1.15935 0.83100 0.82555 0.73190 0.89319 0.90681 1.22264 0.04351 0.04550 0.42107 1.15933 0.83102 0.82424 0.72836 0.90196 0.89759 1.22835 0.05751 0.03332 0.41910 1.17434 0.81413 0.73442 0.65027 0.82909 0.90500 0.89578 0.08059 0.17929 0.15136 1.17435 0.81413 0.73703 0.63090 0.82738 0.89755 0.90199 0.05332 0.18651 0.16299 1.17436 0.81419 0.73437 0.62056 0.85342 0.88699 0.88394 0.07234 0.16043 0.15442 1.17434 0.81420 0.73369 0.62818 0.85194 0.89769 0.87874 0.06639 0.16434 0.15668 1.17436 0.81426 0.73364 0.62225 0.80729 0.93379 0.87977 0.09959 0.20001 0.11922 1.17435 0.81426 0.73348 0.61200 0.91386 0.79247 0.91663 0.15083 0.03555 0.16530 1.17435 0.81427 0.73358 0.62435 0.80144 0.93618 0.88482 0.09220 0.20248 0.12335 1.17435 0.81426 0.73353 0.60875 0.91698 0.79569 0.90959 0.15562 0.03473 0.16522 1.17457 0.81423 0.79216 0.23629 0.85889 0.84709 0.76859 0.05784 0.06923 0.15268 1.17425 0.81441 0.72574 0.67735 0.91368 0.91740 0.87442 0.21716 0.23420 0.13541 1.17424 0.81435 0.72559 0.68528 0.90384 0.90157 0.90293 0.19612 0.19454 0.20053 1.17426 0.81441 0.72601 0.67636 0.90916 0.91561 0.87898 0.21259 0.23593 0.14262 1.17425 0.81435 0.72564 0.68495 0.90677 0.89699 0.90347 0.20367 0.18968 0.20136 1.17420 0.81427 0.72523 0.72067 0.89585 0.92408 0.91499 0.17648 0.24393 0.20654 0.51518 0.26256 0.51540 0.24355 0.51689 0.28172 0.50887 0.23032 0.51308 0.28569 0.51665 0.26934 0.51324 0.30540 0.51378 0.22815 0.51700 0.26896 0.51751 0.26051 0.51836 0.27994 0.51313 0.29846 0.51623 0.25650 0.51792 0.26550 0.51857 0.28442 0.51298 0.30344 0.51156 0.26413 0.51174 0.26794 0.50877 0.27312 0.50842 0.26281 0.51245 0.27095 0.50954 0.27748 0.51157 0.26355 0.51193 0.27209 0.50894 0.27471 0.50843 0.26251 0.51243 0.27056 0.50985 0.28134 0.50545 0.25834 0.50582 0.22972 0.50938 0.26368 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 O N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.295179 -0.086936 -0.080522 -0.080773 -0.414269 -0.386157 -0.355017 -0.366185 -0.384182 -0.308715 -0.387014 -0.308706 0.228452 -0.684030 -0.698978 -0.685935 -0.701111 -0.796238 0.222262 0.241042 0.201389 0.260814 0.201230 0.214012 0.181366 0.258068 0.214041 0.221983 0.201692 0.188409 0.227271 0.216577 0.197002 0.183574 0.224311 0.220320 0.218118 0.228768 0.216593 0.212978 0.224877 0.215982 0.216352 0.229055 0.217005 0.208802 0.236211 0.264455 0.226934 0.00000 -1.10196748e+00 -1.31938858e+00 4.51167544e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.8009 -3.3536 1.1468 4.5174 -106.6278 -122.0818 -117.0217 -8.3137 4.8919 4.2419 8.6160 -6.8380 -1.7779 -8.3137 4.8919 4.2419 -1.7567 0.2343 -9.1933 -33.7580 6.2068 -8.2036 -0.6543 19.0998 11.6730 1.2531 -7120.3295 -2714.2369 -624.3394 -24.6384 -179.8680 -141.5191 -7.5094 -237.1182 -48.6683 -1685.0742 -1405.5201 -542.9204 -15.7205 -63.7518 -13.5571 0 -790.4660356 4.469E-9 1.133E-5 6.405772,-5.0839169,-1.3218552,-6.1810144,3.6370226,3.1537552 C01 [X(C14H31N3O1)] -1.1019675 -1.3193886 0.4511675 @ 0.000017311 0.000022887 -0.000011813 0.000058534 0.000040347 -0.000004099 0.000012813 -0.000002136 -0.000004930 0.000006525 0.000007998 0.000008939 -0.000015433 -0.000005363 0.000013193 -0.000002608 -0.000033670 -0.000003888 -0.000035138 -0.000011333 0.000008504 0.000001671 -0.000011323 -0.000003123 0.000001822 0.000012934 -0.000010682 -0.000012280 0.000006460 -0.000012610 -0.000007342 0.000003946 -0.000010363 -0.000004670 -0.000006930 -0.000001216 -0.000036597 -0.000048538 0.000025446 0.000007145 -0.000009396 -0.000002766 -0.000002615 -0.000000720 0.000000238 0.000025666 -0.000002870 0.000010937 -0.000004677 -0.000004993 0.000000440 0.000013928 -0.000001115 0.000003604 -0.000002975 -0.000001547 -0.000006987 0.000005840 -0.000002089 0.000009169 -0.000006431 0.000009586 -0.000005969 -0.000000091 0.000008413 0.000005174 0.000004011 0.000007355 0.000007718 0.000007411 0.000009550 -0.000000604 0.000000411 -0.000004351 0.000001224 -0.000003623 0.000006595 -0.000000197 -0.000003363 0.000010846 0.000007078 0.000003305 -0.000000086 0.000000500 0.000006009 0.000005022 -0.000000595 -0.000006576 0.000009743 0.000004276 0.000003647 -0.000002379 -0.000006116 0.000001449 0.000006520 -0.000002144 -0.000000906 -0.000006543 -0.000009238 -0.000001560 -0.000006999 -0.000001566 -0.000002046 0.000005521 0.000003528 0.000004784 0.000003035 0.000000996 -0.000001650 0.000009740 0.000007164 -0.000003204 0.000001077 -0.000004548 -0.000002821 0.000004198 0.000000722 -0.000001742 -0.000001120 -0.000004867 -0.000000239 -0.000006015 -0.000003289 -0.000005457 -0.000010978 -0.000008392 -0.000007492 -0.000009827 0.000002664 0.000000141 -0.000005169 -0.000007024 -0.000007027 -0.000005210 -0.000006815 -0.000008242 0.000001123 -0.000008751 -0.000002355 -0.000000079 0.000004646 0.000007646 0.000001372 0.000005727 -0.000000907 0.000006512 0.000010704 226.1692999999999 AuxInfo=1/0/N:14,15,16,17,18,9,10,11,12,7,8,5,6,13,3,4,2,1/E:(1,2,3,4)(6,7,8,9)(10,11)(12,13)(15,16)/CRV:14.3,18.1/rA:49O1NNNCCCCCCCCC3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2;s3s5;s4s6;s3;s3;s4;s4;s1s2;s9;s10;s11;s12;s13;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000228375 EM64L-G09RevD.01 6-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 141 C1[X(C14H31N3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 226.1692999999999 0 1 AuxInfo=1/0/N:14,15,16,17,18,9,10,11,12,7,8,5,6,13,3,4,2,1/E:(1,2,3,4)(6,7,8,9)(10,11)(12,13)(15,16)/CRV:14.3,18.1/rA:49O1NNNCCCCCCCCC3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2;s3s5;s4s6;s3;s3;s4;s4;s1s2;s9;s10;s11;s12;s13;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7581.inp" -scrdir="/scratch/" chk=000228375-Freq.chk nprocshared=4 mem=3GB #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 000228375 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 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000271 0.000055 0.074494 0.024732 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.086987e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1408.9938704112 242 556 242 72 72 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 49 49 49 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 226.1692999999999 AuxInfo=1/0/N:14,15,16,17,18,9,10,11,12,7,8,5,6,13,3,4,2,1/E:(1,2,3,4)(6,7,8,9)(10,11)(12,13)(15,16)/CRV:14.3,18.1/rA:49O1NNNCCCCCCCCC3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2;s3s5;s4s6;s3;s3;s4;s4;s1s2;s9;s10;s11;s12;s13;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.322458 0.000000 5.936730 3.818110 0.000000 4.437688 3.813647 6.581643 0.000000 3.694252 1.476756 2.500593 4.654012 0.000000 2.754453 1.482590 4.585344 2.499445 2.533099 0.000000 4.548705 2.527628 1.481122 5.593505 1.553574 3.344432 0.000000 3.275179 2.518921 5.656882 1.479613 3.445960 1.551717 4.599088 0.000000 6.819746 4.942459 1.485533 7.965642 3.731065 5.827818 2.494561 7.012423 0.000000 6.756973 4.490832 1.485082 6.412192 3.249552 4.848568 2.471293 5.764038 2.511263 0.000000 4.974816 4.930594 7.996266 1.482947 5.920748 3.718796 6.960186 2.493269 9.371949 7.876108 0.000000 5.642331 4.489360 6.433995 1.481962 4.916562 3.254390 5.724961 2.471618 7.870521 5.942500 2.514135 0.000000 1.273864 1.391983 4.766135 4.581580 2.536790 2.463930 3.447389 3.234813 5.651928 5.677090 5.406830 5.533489 0.000000 7.393881 5.663946 2.581796 8.477332 4.691993 6.338756 3.193254 7.684459 1.553485 3.165483 9.904051 8.377806 6.362821 0.000000 8.082797 5.792919 2.528504 7.561463 4.431018 6.207894 3.833786 6.935934 3.083415 1.539858 8.993275 6.917931 6.944678 3.858779 0.000000 5.722526 5.652494 8.639323 2.580220 6.495891 4.687045 7.732948 3.194192 10.063091 8.508898 1.554216 3.182488 6.071033 10.780152 9.452681 0.000000 6.815966 5.796815 7.507293 2.527786 6.244439 4.436974 6.836124 3.834597 8.889186 6.841500 3.079919 1.540342 6.826741 9.199468 7.788968 3.867345 0.000000 2.445088 2.502645 4.757864 6.010860 2.939965 3.864435 3.677730 4.594112 5.356119 5.945023 6.828535 6.859210 1.530214 6.223273 7.044857 7.329173 8.217587 0.000000 4.374494 2.105915 2.694265 4.243626 1.106652 2.627739 2.183892 3.194481 4.123428 2.942874 5.563787 4.221351 3.344490 5.117867 3.988170 6.022966 5.569927 3.898786 0.000000 3.953099 2.133182 2.760705 5.443314 1.102082 3.422173 2.174762 4.112762 3.777379 3.742630 6.598434 5.748230 2.704328 4.976109 4.663671 6.990546 7.154076 2.548967 1.769665 0.000000 3.784072 2.110629 4.105981 2.703269 2.578995 1.105576 3.033434 2.194355 5.394181 4.092547 4.121535 2.966023 3.339036 5.791726 5.473517 5.135549 4.006947 4.590707 2.427975 3.632986 0.000000 2.471471 2.119019 5.290216 2.781227 3.370058 1.102233 3.925438 2.166887 6.391575 5.622726 3.764237 3.780993 2.614537 6.706513 7.062188 4.956413 4.714502 4.102158 3.654030 4.226325 1.791172 0.000000 4.631144 2.704080 2.170920 5.182204 2.188814 3.036336 1.116619 4.424229 3.112550 2.615737 6.585470 5.273844 3.740077 3.335188 4.139299 7.532334 6.204984 4.314924 2.590452 3.090338 2.484473 3.459642 0.000000 4.391420 2.821901 2.120320 6.273005 2.175440 3.850506 1.106162 5.191596 2.511030 3.375943 7.558917 6.591977 3.311299 3.068586 4.637715 8.373547 7.703071 3.238346 3.085582 2.473199 3.754226 4.215611 1.778395 0.000000 3.851891 2.689807 5.363112 2.167686 3.197984 2.190716 4.527296 1.117996 6.776100 5.419001 3.121001 2.614061 3.521857 7.631526 6.412341 3.352375 4.138207 4.634554 2.702923 3.700273 2.611156 3.084292 4.553460 5.224836 0.000000 2.727032 2.798482 6.350467 2.121943 3.960443 2.156928 5.195978 1.104181 7.630423 6.642308 2.515918 3.379087 3.015048 8.335802 7.823177 3.071267 4.639835 4.353983 3.920298 4.443736 3.078538 2.420682 5.116984 5.610292 1.786524 0.000000 6.467336 4.840122 2.098881 8.222416 3.732706 5.936494 2.667690 7.127854 1.106913 3.426271 9.560367 8.304386 5.290564 2.183928 4.020686 10.221251 9.420784 4.731663 4.352738 3.544000 5.700927 6.441728 3.478875 2.278351 6.911226 7.601736 0.000000 7.745875 5.791931 2.111855 8.683503 4.458285 6.676425 3.415035 7.743249 1.105733 2.749808 10.098199 8.460006 6.536168 2.184511 2.716423 10.686215 9.480116 6.157172 4.678294 4.371393 6.203795 7.330378 4.060885 3.547186 7.380365 8.396723 1.767531 0.000000 6.292517 3.982213 2.099039 5.436130 2.861331 4.132030 2.569856 4.862161 3.429476 1.107133 6.888494 4.890067 5.285480 4.133585 2.161982 7.469166 5.838073 5.765258 2.241141 3.500605 3.341493 5.003174 2.595730 3.642937 4.466271 5.801789 4.194062 3.742692 0.000000 7.116435 4.943753 2.168150 6.624274 3.909315 5.101777 2.865212 6.146610 2.834848 1.119482 8.107171 6.122960 6.135548 2.895217 2.184662 8.897449 6.814296 6.525275 3.691600 4.564140 4.216800 5.721290 2.604134 3.667635 5.970907 7.062397 3.841647 3.184597 1.778687 0.000000 4.365023 4.819947 8.216825 2.094780 6.010786 3.707252 7.043485 2.662815 9.518559 8.276179 1.106226 3.424071 5.026936 10.018419 9.486902 2.182541 4.012714 6.454100 5.852330 6.642616 4.331305 3.500867 6.688459 7.493965 3.486621 2.281529 9.598381 10.318926 7.360379 8.498953 0.000000 5.848352 5.782887 8.661334 2.111442 6.744571 4.447024 7.647016 3.414267 10.029411 8.414346 1.105983 2.749513 6.319610 10.442237 9.533703 2.185303 2.708604 7.785998 6.350476 7.506706 4.673068 4.372432 7.143948 8.274475 4.066509 3.552794 10.293489 10.762250 7.424124 8.527871 1.768446 0.000000 5.520245 3.984908 5.427491 2.095618 4.171257 2.869260 4.812985 2.571618 6.853432 4.862652 3.429635 1.107636 5.199585 7.334869 5.865817 4.153046 2.161987 6.441157 3.426930 5.071967 2.268754 3.547277 4.336337 5.745516 2.596151 3.644282 7.353930 7.425748 3.823347 5.018291 4.186305 3.737987 0.000000 6.143255 4.938733 6.747669 2.169607 5.214548 3.916066 6.185367 2.869454 8.223843 6.221508 2.854862 1.120538 5.960223 8.890755 7.005267 2.934497 2.183877 7.170220 4.386724 5.896586 3.719960 4.594772 5.898854 7.096118 2.605040 3.680272 8.648932 8.706452 5.122510 6.552996 3.858483 3.200035 1.778785 0.000000 6.724381 5.192459 2.866922 8.006807 4.474925 5.796617 2.931081 7.241095 2.210318 3.548523 9.393821 8.047280 5.806332 1.105683 4.566387 10.377833 8.829962 5.786083 5.032654 4.889470 5.305085 6.007841 2.851523 2.630739 7.340955 7.836273 2.562725 3.112483 4.330268 3.167990 9.421513 9.904457 7.053226 8.668911 0.000000 8.004163 6.133441 2.905418 8.532255 5.135238 6.602719 3.664738 7.897263 2.214492 2.935008 9.993335 8.259661 7.000098 1.105084 3.486689 10.886398 8.946315 7.030551 5.357554 5.549789 5.894723 7.003443 3.588140 3.816101 7.830755 8.657948 3.114261 2.549000 3.934730 2.371189 10.207030 10.444811 7.179556 8.775468 1.788887 0.000000 8.164382 6.572576 3.512288 9.538824 5.611882 7.338012 4.150092 8.701218 2.195297 4.162996 10.950897 9.474822 7.136866 1.105915 4.625747 11.823513 10.301377 6.823136 6.104611 5.764161 6.847981 7.661425 4.371202 3.836538 8.644819 9.300848 2.499358 2.520233 5.175133 3.923442 11.023833 11.504352 8.436504 9.980341 1.787370 1.784729 0.000000 8.014736 5.753944 2.749378 7.637221 4.323080 6.313250 4.037306 6.888842 3.373411 2.183131 9.009439 7.040384 6.831187 4.480627 1.104358 9.307480 8.057238 6.799281 3.837436 4.326043 5.720585 7.252434 4.570434 4.811193 6.224097 7.706488 4.094794 2.894702 2.536114 3.104816 9.500560 9.641149 6.058595 6.982373 5.193789 4.321407 5.180953 0.000000 8.746020 6.516935 2.880806 8.534016 5.141314 7.025103 4.303042 7.876372 2.871257 2.207267 9.983037 7.936165 7.581985 3.450940 1.104750 10.496934 8.765666 7.545187 4.871867 5.300941 6.297620 7.807156 4.627094 4.918181 7.403744 8.733223 3.846177 2.236192 3.099042 2.541713 10.429900 10.516489 6.864300 8.075965 4.347528 3.014496 4.014521 1.789792 0.000000 8.706504 6.388223 3.470862 7.614575 5.119131 6.582033 4.622033 7.182564 4.113467 2.183015 9.028603 6.776313 7.633732 4.690006 1.105475 9.459421 7.490516 7.887358 4.499494 5.464971 5.745441 7.447789 4.740009 5.520551 6.645608 8.148602 5.091824 3.767719 2.462706 2.526689 9.629637 9.473997 5.741045 6.816032 5.345981 4.120414 5.474548 1.794856 1.781422 0.000000 5.212613 5.177088 8.234900 2.863662 5.984765 4.468974 7.345214 2.930698 9.637039 8.240077 2.208344 3.568161 5.485978 10.474837 9.145753 1.105696 4.577651 6.610565 5.561689 6.332058 5.053520 4.854782 7.298648 7.937242 2.874215 2.627694 9.708622 10.234153 7.231999 8.745972 2.555747 3.111373 4.355233 3.210857 10.113182 10.666672 11.484894 8.893455 10.180553 9.248837 0.000000 6.538874 6.127059 8.726465 2.906632 6.768470 5.139444 7.972320 3.666700 10.189991 8.425547 2.217695 2.959491 6.730188 10.927220 9.240996 1.105613 3.505877 7.957427 6.131714 7.280785 5.390253 5.550598 7.762458 8.723713 3.600775 3.817851 10.444533 10.729661 7.343161 8.818791 3.115186 2.554123 3.963983 2.415210 10.609363 10.939871 11.993559 9.090974 10.316197 9.131245 1.790185 0.000000 6.322676 6.558202 9.694374 3.510378 7.493579 5.601735 8.737574 4.150631 11.101873 9.598352 2.195813 4.178012 6.827878 11.801168 10.557143 1.106137 4.631346 8.073605 7.079441 7.956914 6.114556 5.732971 8.524646 9.323767 4.390160 3.840017 11.222171 11.747752 8.565366 9.969845 2.498715 2.520052 5.191596 3.962897 11.357478 11.927846 12.836068 10.405370 11.598777 10.563403 1.787050 1.785676 0.000000 6.664189 5.762537 7.492238 2.749190 6.310719 4.328650 6.719683 4.037936 8.792473 6.875682 3.360243 2.183078 6.750516 8.932411 7.956355 4.478292 1.104424 8.190358 5.779712 7.301862 3.848035 4.384593 5.951012 7.509270 4.569595 4.809523 9.322728 9.466578 5.964156 6.697903 4.074763 2.875209 2.534757 3.104393 8.461486 8.674224 10.017436 8.340817 8.859702 7.705880 5.194357 4.331758 5.172366 0.000000 7.274581 6.516589 8.509413 2.879545 7.081357 5.143862 7.790797 4.301888 9.910719 7.888225 2.868864 2.207248 7.424541 10.259414 8.809386 3.454185 1.104776 8.843213 6.420151 7.936139 4.887940 5.341287 7.196647 8.625082 4.624665 4.920320 10.398236 10.505515 6.861541 7.902280 3.842739 2.232472 3.099092 2.542466 9.868378 10.034525 11.360221 9.017285 9.808325 8.502360 4.352077 3.025119 4.016699 1.789346 0.000000 7.665725 6.394350 7.570477 3.470113 6.615210 5.128290 7.099523 4.624061 8.937753 6.709774 4.113340 2.184316 7.539491 9.229361 7.494118 4.706470 1.105742 8.857176 5.827145 7.518803 4.523939 5.521980 6.469873 8.047822 4.739688 5.524126 9.574629 9.428916 5.719665 6.643697 5.086342 3.762415 2.464401 2.523639 8.963512 8.858811 10.330543 7.803602 8.464551 7.050030 5.366925 4.148884 5.488852 1.795765 1.781864 0.000000 3.096834 2.908103 4.928814 6.190837 3.075472 4.276805 4.076711 4.716767 5.598884 6.070691 6.960901 6.953536 2.186814 6.679178 6.994332 7.232740 8.402540 1.106278 3.851231 2.373416 4.993674 4.717267 4.855350 3.814843 4.514940 4.462472 4.978573 6.247183 5.835041 6.805391 6.672208 7.984379 6.570998 7.091600 6.400990 7.458548 7.278399 6.581910 7.544633 7.829019 6.398790 7.799328 7.984942 8.517807 8.989342 8.997027 0.000000 2.526612 3.383277 5.753437 6.643850 4.008318 4.594069 4.637781 5.272038 6.218952 6.979420 7.305011 7.636342 2.134951 6.976607 8.099962 7.817815 8.951901 1.100069 4.970311 3.644628 5.412512 4.616210 5.192313 4.056443 5.435456 4.845967 5.500952 7.043801 6.827438 7.502151 6.780820 8.253140 7.304255 7.982638 6.457425 7.842598 7.486008 7.867310 8.554060 8.958846 7.093532 8.550001 8.453048 8.869591 9.512597 9.667093 1.788213 0.000000 3.250243 2.777447 4.052432 6.547116 2.787445 4.203071 3.084278 5.176433 4.429517 5.374826 7.521481 7.248385 2.209187 5.262553 6.450712 8.109071 8.564484 1.104251 3.852808 2.370972 4.709323 4.469713 3.829800 2.422995 5.185141 5.126837 3.719756 5.251750 5.390626 5.916242 7.219226 8.426818 6.677872 7.606776 4.860366 6.139050 5.788515 6.267469 6.822897 7.369577 7.442281 8.662145 8.919237 8.484076 9.292867 9.114916 1.787517 1.795521 0.000000 C14H31N3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 226.1692999999999 AuxInfo=1/0/N:14,15,16,17,18,9,10,11,12,7,8,5,6,13,3,4,2,1/E:(1,2,3,4)(6,7,8,9)(10,11)(12,13)(15,16)/CRV:14.3,18.1/rA:49O1NNNCCCCCCCCC3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2;s3s5;s4s6;s3;s3;s4;s4;s1s2;s9;s10;s11;s12;s13;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4764736 0.1806429 0.1419605 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= 14535 NPrTT= 71347 LenC2= 12656 LenP2D= 38704. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 2.27D-03 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 236 236 236 236 236 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -789.993366071780 -790.150587506939 -0.157221435159 -790.242150969043 -0.091563462104 -789.510875530217 0.731275438826 -790.400935174766 -0.890059644549 -790.461149348604 -0.060214173837 -790.465709499502 -0.004560150898 -790.465933858020 -0.000224358518 -790.465958794965 -0.000024936946 -790.466010245226 -0.000051450261 -790.466010466532 -0.000000221306 -790.466010046774 0.000000419759 -790.466012227792 -0.000002181018 -790.466012389265 -0.000000161474 -790.466012389907 -0.000000000642 -790.466012389944 -0.000000000037 -790.466012389933 0.000000000011 -790.466012390 17 7.863198317149e+02 -4.655956836246e+03 1.670177121730e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 197656 IEndB= 197656 NGot= 402653184 MDV= 402530975 LenX= 402530975 LenY= 402471970 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 49. Will process 50 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 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= 402652448 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 150 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 150 NMatS0= 150 NMatT0= 0 NMatD0= 150 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 1.22D-14 1.00D-09 XBig12= 1.91D+02 5.96D+00. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 1.22D-14 1.00D-09 XBig12= 4.50D+01 1.95D+00. 147 vectors produced by pass 2 Test12= 1.22D-14 1.00D-09 XBig12= 4.75D-02 1.29D-02. 147 vectors produced by pass 3 Test12= 1.22D-14 1.00D-09 XBig12= 8.92D-06 2.48D-04. 54 vectors produced by pass 4 Test12= 1.22D-14 1.00D-09 XBig12= 3.76D-10 1.51D-06. 3 vectors produced by pass 5 Test12= 1.22D-14 1.00D-09 XBig12= 1.25D-14 1.06D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 645 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 180.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 205.982 3.133 191.337 -2.264 -0.760 144.384 290.240 17.599 301.629 -17.275 -9.794 241.802 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5584.100S Sat Jan 6 20:04:25 2018 -18.71486 -14.02110 -13.98964 -13.97738 -9.98554 -9.93288 -9.92496 -9.92365 -9.92218 -9.91779 -9.91536 -9.90995 -9.90939 -9.89396 -9.88747 -9.88656 -9.88042 -9.87666 -0.92926 -0.84790 -0.83449 -0.82434 -0.69796 -0.68769 -0.68401 -0.67836 -0.66006 -0.64259 -0.61993 -0.57751 -0.57308 -0.56677 -0.56219 -0.50379 -0.49370 -0.47819 -0.45085 -0.43749 -0.43538 -0.42789 -0.41593 -0.41014 -0.39604 -0.39125 -0.38610 -0.38061 -0.37238 -0.37105 -0.36259 -0.36017 -0.35443 -0.34479 -0.34069 -0.33678 -0.33201 -0.33017 -0.32785 -0.32235 -0.31726 -0.31235 -0.30851 -0.30678 -0.30059 -0.29890 -0.29191 -0.29081 -0.28463 -0.28070 -0.19691 -0.18608 -0.16194 -0.14958 -0.01041 0.06208 0.06998 0.07641 0.08144 0.08268 0.08910 0.09894 0.09899 0.10269 0.11090 0.11557 0.12070 0.12244 0.12758 0.12862 0.13258 0.13622 0.13963 0.14398 0.14660 0.15393 0.15755 0.16006 0.16132 0.16421 0.16663 0.16755 0.17223 0.17487 0.17727 0.18259 0.18614 0.18935 0.19472 0.19754 0.19969 0.20391 0.20759 0.21109 0.21975 0.22052 0.22735 0.23374 0.23924 0.24341 0.24567 0.25182 0.26230 0.26409 0.26924 0.27434 0.28373 0.29324 0.29385 0.30220 0.30377 0.31225 0.31426 0.32274 0.33016 0.33945 0.34483 0.35028 0.35711 0.36521 0.36809 0.37813 0.38581 0.39399 0.39661 0.40357 0.41262 0.41490 0.42244 0.43233 0.43659 0.44513 0.45752 0.46873 0.47282 0.48575 0.49498 0.50341 0.50727 0.51047 0.52484 0.54075 0.56473 0.58815 0.61540 0.66665 0.68749 0.70715 0.74102 0.76268 0.76925 0.79023 0.80580 0.83135 0.84232 0.85922 0.86816 0.87820 0.88539 0.89613 0.90738 0.92026 0.93297 0.93535 0.94262 0.94867 0.96274 0.97246 0.97974 0.99150 1.00525 1.02258 1.05463 1.06055 1.07089 1.07525 1.08163 1.08568 1.09140 1.09762 1.10340 1.11317 1.11844 1.12078 1.13554 1.14023 1.15353 1.15804 1.15969 1.16458 1.17902 1.18778 1.21985 1.22708 1.27981 1.28551 1.31558 1.35210 1.35608 1.36806 1.37298 1.48563 1.49501 1.51348 1.55535 1.70379 22.41786 22.48120 22.49815 22.54274 22.55515 22.55751 22.56381 22.62099 22.62707 22.63731 22.64051 22.64648 22.65465 22.68294 31.50396 31.53014 31.54329 41.57581 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 O N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.295206 -0.087173 -0.080450 -0.080806 -0.414108 -0.386032 -0.355192 -0.366198 -0.384114 -0.308883 -0.386990 -0.308676 0.228646 -0.683919 -0.698928 -0.685879 -0.701140 -0.796277 0.222256 0.241026 0.201354 0.260772 0.201266 0.214044 0.181366 0.258084 0.214005 0.221974 0.201733 0.188419 0.227277 0.216549 0.197002 0.183559 0.224293 0.220298 0.218100 0.228766 0.216590 0.212974 0.224849 0.215955 0.216334 0.229067 0.217005 0.208814 0.236204 0.264453 0.226939 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 O N N N C C C C C C C C C C C C C C -0.295206 -0.087173 -0.080450 -0.080806 0.049173 0.076094 0.060118 0.073252 0.051865 0.081269 0.056836 0.071884 0.228646 -0.021229 -0.040598 -0.028741 -0.046254 -0.068681 0.00000 -1.09704815e+00 -1.27263645e+00 5.79529342e-01 2.05982136e+02 3.13346161e+00 1.91336974e+02 -2.26398275e+00 -7.60189362e-01 1.44384313e+02 -10.5533 -3.7188 0.0001 0.0005 0.0008 4.0915 14.8404 17.4083 27.2201 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.6142 17.0265 26.9685 46.0418 52.5331 57.1254 60.1978 64.5775 93.5159 95.9127 109.8371 112.4350 148.8092 157.6004 169.7368 204.2956 218.9611 230.9888 243.5196 258.1258 270.0066 276.7459 289.9501 291.6750 319.9959 377.3154 381.3148 404.5506 416.2329 457.1078 483.0596 486.2262 494.7711 526.3562 573.4679 623.8570 722.0809 746.3295 770.0843 770.5855 771.3401 776.6846 782.4190 804.0372 807.8258 895.5597 897.9471 956.2941 973.5564 974.2835 1006.5364 1018.0461 1021.6192 1028.5245 1044.4997 1055.2925 1056.7411 1069.2640 1072.4398 1079.4041 1082.2490 1093.4108 1111.6015 1118.1271 1139.3379 1188.6865 1203.2215 1205.3913 1222.1282 1244.8636 1263.2958 1277.3488 1282.1261 1289.0931 1297.3069 1312.9029 1317.2436 1333.8407 1334.8358 1339.4330 1341.5736 1365.9168 1367.6093 1370.8104 1372.4700 1375.4868 1380.2702 1381.3324 1386.5441 1387.2822 1411.3957 1439.7460 1451.3703 1456.9372 1457.7398 1467.1581 1467.4082 1469.6746 1473.1429 1473.9253 1476.8874 1478.1000 1480.8804 1481.8487 1483.6989 1486.3752 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