Gaussian 09 GINC-KIMIK2070 CBGUSER 000210757 EM64L-G09RevD.01 20-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 196.16319999999996 0 1 AuxInfo=1/0/N:16,15,14,9,6,7,8,4,5,12,13,10,11,3,2,1/E:(5,6)(8,9)(10,11)(12,13)/CRV:1.3,3.3/rA:42NNCCCCCCCCCCCC3CC3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s5;s3;s6s7;s1;s1;s2s10;s2s11;s8;s2;s14;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21920.inp" -scrdir="/scratch/" chk=000210757.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 000210757 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 15 16 16 3 10 11 12 13 15 4 5 8 6 17 18 7 19 20 9 21 22 9 23 24 14 25 26 27 28 12 29 30 13 31 32 33 34 35 36 16 37 38 39 40 41 42 1.5072 1.4994 1.4993 1.5009 1.5009 1.4938 1.5536 1.5547 1.5648 1.5336 1.1064 1.1072 1.5337 1.1078 1.1065 1.5346 1.1094 1.1047 1.5345 1.1046 1.1096 1.4971 1.1086 1.11 1.1059 1.1053 1.5427 1.112 1.1123 1.5427 1.1126 1.112 1.1102 1.1116 1.1116 1.1103 1.3319 1.0941 1.1017 1.0998 1.1017 1.0796 1.0794 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 10 12 12 13 1 1 1 4 4 5 3 3 3 6 6 17 3 3 3 7 7 19 4 4 4 9 9 21 5 5 5 9 9 23 3 3 3 14 14 25 6 6 6 7 7 27 1 1 1 12 12 29 1 1 1 13 13 31 2 2 2 10 10 33 2 2 2 11 11 35 8 8 16 2 2 2 38 38 39 14 14 41 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 10 11 11 13 15 15 4 5 8 5 8 8 6 17 18 17 18 18 7 19 20 19 20 20 9 21 22 21 22 22 9 23 24 23 24 24 14 25 26 25 26 26 7 27 28 27 28 28 12 29 30 29 30 30 13 31 32 31 32 32 10 33 34 33 34 34 11 35 36 35 36 36 16 37 37 38 39 40 39 40 40 41 42 42 114.1106 114.2671 108.4289 109.5637 110.3442 110.3401 109.4436 108.9997 111.2058 108.682 109.0848 109.3845 112.2718 110.4216 108.8483 109.8652 109.5348 105.6777 112.2357 108.6943 110.4356 109.574 109.6894 106.0129 111.1728 109.3589 109.9098 109.3741 110.2606 106.6538 111.2627 109.9233 109.2498 110.2716 109.3526 106.6647 114.1264 109.0365 109.4285 110.5461 108.3105 104.9885 110.3048 110.089 110.0259 110.1193 110.0158 106.2081 108.9688 109.0438 112.7713 109.1579 109.4113 107.4259 109.0148 112.7212 109.0669 109.5055 109.1309 107.3376 109.3311 108.1352 112.93 109.3001 109.5724 107.4963 109.42 112.9136 108.1178 109.5459 109.2757 107.4894 123.8079 114.7394 121.4458 108.9167 115.0851 108.9193 108.354 106.9058 108.3578 123.1947 123.9957 112.8095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 10 10 10 11 11 11 3 3 3 11 11 11 3 3 3 10 10 10 13 13 13 15 15 15 12 12 12 15 15 15 12 12 12 13 13 13 1 1 1 5 5 5 8 8 8 1 1 1 4 4 4 8 8 8 1 1 1 4 4 4 5 5 5 3 3 3 17 17 17 18 18 18 3 3 3 19 19 19 20 20 20 4 4 4 21 21 21 22 22 22 5 5 5 23 23 23 24 24 24 3 3 25 25 26 26 1 1 1 29 29 29 30 30 30 1 1 1 31 31 31 32 32 32 8 8 37 37 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 3 3 3 3 3 3 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 15 15 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 4 5 8 4 5 8 12 29 30 12 29 30 13 31 32 13 31 32 10 33 34 10 33 34 11 35 36 11 35 36 38 39 40 38 39 40 6 17 18 6 17 18 6 17 18 7 19 20 7 19 20 7 19 20 14 25 26 14 25 26 14 25 26 9 21 22 9 21 22 9 21 22 9 23 24 9 23 24 9 23 24 7 27 28 7 27 28 7 27 28 6 27 28 6 27 28 6 27 28 16 37 16 37 16 37 2 33 34 2 33 34 2 33 34 2 35 36 2 35 36 2 35 36 41 42 41 42 -177.5482 -58.8099 61.8619 56.8832 175.6215 -63.7067 169.1136 50.0516 -69.1897 -62.2964 178.6416 59.4002 -169.3324 68.852 -50.2626 62.1658 -59.6498 -178.7644 -59.3917 -178.3042 62.8759 178.9267 60.0143 -58.8057 59.2889 -62.9977 178.2123 -179.0271 58.6863 -60.1036 -177.5238 60.6089 -61.2655 61.2555 -60.6118 177.5138 63.9368 -59.0412 -174.6223 -54.9984 -177.9764 66.4425 -174.19 62.832 -52.749 -64.3297 174.3092 58.4059 54.8839 -66.4773 177.6194 173.8875 52.5264 -63.3769 176.7581 52.6099 -61.7085 55.957 -68.1913 177.4903 -62.7969 173.0549 58.7365 57.0065 -63.8678 179.3674 -179.7029 59.4229 -57.3419 -64.0407 175.0851 58.3203 -56.835 -179.28 63.9978 64.0203 -58.4247 -175.1469 -179.9911 57.5639 -59.1582 -56.4172 65.3082 -177.9714 64.4482 -173.8264 -57.1061 -178.575 -56.8496 59.8708 56.3765 -65.331 177.9367 178.6202 56.9128 -59.8195 -64.396 173.8966 57.1642 -136.0667 44.877 -12.7318 168.2119 101.7846 -77.2717 61.0189 179.2059 -63.2397 -179.9902 -61.8033 55.7511 -62.6962 55.4908 173.0452 -60.7825 63.4974 -178.9861 62.9616 -172.7585 -55.242 -179.8124 -55.5325 61.984 -178.7513 1.1554 0.2441 -179.8492 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 252 252 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 42 42 42 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= 11026 NPrTT= 54370 LenC2= 10355 LenP2D= 33894. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 1.59D-03 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00105 0.00320 0.00450 0.00468 0.00501 0.00524 0.00533 0.00711 0.00732 0.00790 0.01041 0.01703 0.01855 0.01970 0.02162 0.02545 0.02984 0.02991 0.03761 0.03833 0.03845 0.03988 0.04138 0.04441 0.04670 0.04719 0.04805 0.05001 0.05075 0.05289 0.05339 0.05510 0.05643 0.05766 0.05872 0.06071 0.06165 0.06405 0.06836 0.07233 0.07773 0.07904 0.08021 0.08068 0.08089 0.08251 0.08385 0.08447 0.08683 0.08818 0.08856 0.08884 0.08948 0.08990 0.09856 0.10047 0.12015 0.12158 0.12574 0.13160 0.13930 0.14335 0.14531 0.15436 0.15783 0.16000 0.16001 0.16008 0.16063 0.16333 0.16609 0.17598 0.20740 0.21014 0.21895 0.22770 0.25140 0.25843 0.26689 0.27057 0.27247 0.27964 0.28287 0.28414 0.28799 0.29133 0.30125 0.30334 0.31330 0.32199 0.32338 0.32360 0.32367 0.32414 0.32434 0.32552 0.32574 0.32633 0.32656 0.32696 0.32773 0.32816 0.32848 0.32875 0.32928 0.32992 0.33077 0.33116 0.33181 0.33209 0.33451 0.33491 0.33623 0.34238 0.34299 0.35400 0.36028 0.36455 0.36914 0.58997 RFO step: Lambda=-1.00176630D-07. 1 2 0.00124318 0.00000095 0.00000063 0.00000012 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 2.85193 2.80224 2.80297 2.79716 2.79753 2.78542 2.94668 2.94912 2.98944 2.92253 2.09164 2.09279 2.92164 2.09303 2.09212 2.92511 2.09160 2.09385 2.92546 2.09392 2.09125 2.85738 2.09275 2.09862 2.09853 2.09290 2.90946 2.08292 2.11274 2.90884 2.11254 2.08320 2.09178 2.11934 2.11911 2.09178 2.56701 2.08063 2.08836 2.11722 2.08840 2.07146 2.07419 2.04085 2.03682 1.90719 1.92285 1.96557 1.96610 1.91370 1.91307 1.92838 1.85518 1.92346 1.92869 1.96251 1.93976 1.87121 1.93133 1.91177 1.84217 1.96117 1.87446 1.94212 1.89350 1.93740 1.84996 1.93934 1.90691 1.91447 1.90365 1.92158 1.87672 1.93291 1.91593 1.90968 1.92209 1.90537 1.87692 2.02658 1.89011 1.87197 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0.00006 0.00010 0.00012 0.00007 0.00014 0.00020 0.00004 0.00011 0.00017 0.00022 0.00025 0.00022 0.00014 0.00017 0.00014 -0.00012 -0.00009 -0.00013 0.00002 0.00033 0.00029 0.00006 0.00037 0.00033 -0.00012 0.00019 0.00015 -0.00038 0.00000 -0.00018 -0.00007 0.00031 0.00013 -0.00015 0.00022 0.00005 -0.00022 -0.00020 -0.00033 -0.00024 -0.00022 -0.00035 -0.00020 -0.00018 -0.00031 -0.00015 0.00004 -0.00017 -0.00040 -0.00020 -0.00042 -0.00038 -0.00018 -0.00039 0.00002 0.00009 0.00013 0.00002 0.00009 0.00013 0.00015 0.00022 0.00026 0.00014 0.00007 0.00002 -0.00005 -0.00013 -0.00018 0.00000 -0.00007 -0.00013 0.00222 0.00220 0.00182 0.00180 0.00197 0.00195 -0.00004 -0.00007 -0.00002 0.00002 0.00000 0.00005 -0.00003 -0.00005 0.00000 0.00020 0.00013 0.00020 0.00022 0.00015 0.00022 0.00019 0.00012 0.00019 0.00003 0.00009 0.00005 0.00011 -0.00013 -0.00014 -0.00010 0.00003 0.00004 0.00000 -0.00002 0.00004 -0.00018 0.00005 0.00004 0.00002 0.00001 -0.00001 0.00004 0.00003 -0.00003 -0.00001 0.00005 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-0.00007 -0.00009 -0.00014 -0.00017 -0.00010 -0.00009 -0.00012 -0.00004 -0.00008 -0.00011 -0.00012 -0.00003 -0.00006 -0.00007 0.00001 0.00006 0.00008 -0.00003 0.00002 0.00003 0.00003 0.00008 0.00014 0.00004 0.00010 0.00015 0.00042 0.00042 0.00039 0.00037 0.00037 0.00034 -0.00008 -0.00008 -0.00011 0.00000 0.00027 0.00021 -0.00016 0.00012 0.00006 -0.00013 0.00014 0.00008 -0.00066 -0.00040 -0.00057 -0.00009 0.00016 0.00000 -0.00039 -0.00014 -0.00031 -0.00029 -0.00026 -0.00036 -0.00028 -0.00026 -0.00036 -0.00019 -0.00016 -0.00026 -0.00006 0.00010 -0.00007 -0.00025 -0.00009 -0.00026 -0.00028 -0.00013 -0.00029 -0.00008 0.00000 0.00004 -0.00008 0.00001 0.00005 0.00000 0.00009 0.00013 0.00023 0.00015 0.00010 0.00007 -0.00001 -0.00006 0.00015 0.00008 0.00003 0.00202 0.00208 0.00176 0.00181 0.00184 0.00190 -0.00005 -0.00004 0.00001 0.00001 0.00001 0.00006 0.00001 0.00002 0.00007 0.00017 0.00007 0.00014 0.00018 0.00007 0.00014 0.00022 0.00012 0.00019 0.00002 0.00006 -0.00003 0.00000 2.85179 2.80210 2.80287 2.79719 2.79757 2.78542 2.94665 2.94917 2.98926 2.92258 2.09168 2.09281 2.92165 2.09302 2.09216 2.92514 2.09157 2.09384 2.92551 2.09391 2.09121 2.85738 2.09277 2.09858 2.09852 2.09290 2.90945 2.08294 2.11276 2.90883 2.11257 2.08324 2.09176 2.11937 2.11915 2.09177 2.56705 2.08065 2.08834 2.11727 2.08838 2.07143 2.07417 2.04086 2.03650 1.90743 1.92288 1.96554 1.96606 1.91346 1.91314 1.92823 1.85535 1.92322 1.92909 1.96257 1.93974 1.87110 1.93131 1.91178 1.84226 1.96120 1.87440 1.94222 1.89329 1.93749 1.84999 1.93937 1.90692 1.91441 1.90361 1.92154 1.87682 1.93279 1.91589 1.90981 1.92205 1.90536 1.87702 2.02651 1.89000 1.87215 1.90298 1.89677 1.86940 1.94153 1.90481 1.92340 1.90425 1.92339 1.86467 1.92462 1.91740 1.95973 1.89018 1.88454 1.88554 1.92481 1.95890 1.91726 1.88532 1.89046 1.88529 1.93050 1.89704 1.94575 1.90935 1.89431 1.88615 1.93070 1.94555 1.89656 1.89452 1.90938 1.88639 2.18565 2.03158 2.06577 1.91439 1.97882 1.91417 1.88433 1.88537 1.88423 2.12491 2.12060 2.03768 -2.98807 -0.95771 1.17227 0.99014 3.02049 -1.13271 2.89153 0.80947 -1.28924 -1.02934 -3.11140 1.07308 -2.88963 1.29057 -0.80718 1.02907 -1.07392 3.11151 -0.99540 -3.09192 1.11407 3.07667 0.98015 -1.09704 0.99513 -1.11461 3.09150 -3.07723 1.09621 -0.98086 -3.08256 1.09285 -1.01462 1.01280 -1.09497 3.08074 1.04275 -1.13328 -3.13827 -1.02380 3.08337 1.07837 -3.11458 0.99258 -1.01242 -1.03350 -3.11417 1.15156 1.03326 -1.04742 -3.06486 3.12021 1.03954 -0.97791 -3.09207 1.04455 -0.96762 1.07404 -1.07252 -3.08469 -0.97150 -3.11806 1.15295 1.00318 -1.09807 3.13186 -3.09935 1.08259 -0.97067 -1.07536 3.10658 1.05332 -1.01833 3.13888 1.08281 1.05126 -1.07472 -3.13078 3.07720 0.95122 -1.10484 -0.93062 1.17140 -3.06928 1.17258 -3.00858 -0.96608 -3.05515 -0.95313 1.08937 0.93668 -1.16567 3.07535 3.05904 0.95669 -1.08548 -1.16711 3.01372 0.97155 -1.99853 1.16385 0.14123 -2.97958 2.17332 -0.94748 1.02003 3.10916 -1.11974 3.11856 -1.07550 0.97879 -1.12696 0.96217 3.01645 -1.01921 1.12058 -3.10789 1.12738 -3.01602 -0.96130 -3.11787 -0.97807 1.07664 -3.13089 0.00933 -0.01046 3.12977 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000055 0.000013 0.006658 0.001243 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.976965e-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 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 15 16 16 3 10 11 12 13 15 4 5 8 6 17 18 7 19 20 9 21 22 9 23 24 14 25 26 27 28 12 29 30 13 31 32 33 34 35 36 16 37 38 39 40 41 42 1.5092 1.4829 1.4833 1.4802 1.4804 1.474 1.5593 1.5606 1.5819 1.5465 1.1068 1.1075 1.5461 1.1076 1.1071 1.5479 1.1068 1.108 1.5481 1.1081 1.1066 1.5121 1.1074 1.1105 1.1105 1.1075 1.5396 1.1022 1.118 1.5393 1.1179 1.1024 1.1069 1.1215 1.1214 1.1069 1.3584 1.101 1.1051 1.1204 1.1051 1.0962 1.0976 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 3 3 10 12 12 13 1 1 1 4 4 5 3 3 3 6 6 17 3 3 3 7 7 19 4 4 4 9 9 21 5 5 5 9 9 23 3 3 3 14 14 25 6 6 6 7 7 27 1 1 1 12 12 29 1 1 1 13 13 31 2 2 2 10 10 33 2 2 2 11 11 35 8 8 16 2 2 2 38 38 39 14 14 41 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 10 11 11 13 15 15 4 5 8 5 8 8 6 17 18 17 18 18 7 19 20 19 20 20 9 21 22 21 22 22 9 23 24 23 24 24 14 25 26 25 26 26 7 27 28 27 28 28 12 29 30 29 30 30 13 31 32 31 32 32 10 33 34 33 34 34 11 35 36 35 36 36 16 37 37 38 39 40 39 40 40 41 42 42 116.9322 116.7011 109.2741 110.1711 112.6187 112.6492 109.6472 109.6106 110.488 106.2942 110.2063 110.5057 112.4435 111.1402 107.2124 110.6572 109.5366 105.5488 112.3667 107.3985 111.2752 108.4893 111.0049 105.9947 111.116 109.2579 109.6912 109.0712 110.0984 107.528 110.7474 109.7749 109.4167 110.1279 109.1698 107.5398 116.1147 108.2951 107.2561 109.0377 108.6769 107.1024 111.24 109.1361 110.2067 109.1028 110.2066 106.8348 110.2772 109.8574 112.2826 108.2923 107.9805 108.0344 110.2861 112.2367 109.8548 108.0182 108.3099 108.0208 110.6109 108.6927 111.4855 109.3958 108.5356 108.067 110.6218 111.4766 108.6647 108.5473 109.3966 108.0809 125.2246 116.398 118.3671 109.6872 113.381 109.6742 107.9651 108.0182 107.9593 121.7619 121.5052 116.7329 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 10 10 10 11 11 11 3 3 3 11 11 11 3 3 3 10 10 10 13 13 13 15 15 15 12 12 12 15 15 15 12 12 12 13 13 13 1 1 1 5 5 5 8 8 8 1 1 1 4 4 4 8 8 8 1 1 1 4 4 4 5 5 5 3 3 3 17 17 17 18 18 18 3 3 3 19 19 19 20 20 20 4 4 4 21 21 21 22 22 22 5 5 5 23 23 23 24 24 24 3 3 25 25 26 26 1 1 1 29 29 29 30 30 30 1 1 1 31 31 31 32 32 32 8 8 37 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 3 3 3 3 3 3 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 15 15 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 4 5 8 4 5 8 12 29 30 12 29 30 13 31 32 13 31 32 10 33 34 10 33 34 11 35 36 11 35 36 38 39 40 38 39 40 6 17 18 6 17 18 6 17 18 7 19 20 7 19 20 7 19 20 14 25 26 14 25 26 14 25 26 9 21 22 9 21 22 9 21 22 9 23 24 9 23 24 9 23 24 7 27 28 7 27 28 7 27 28 6 27 28 6 27 28 6 27 28 16 37 16 37 16 37 2 33 34 2 33 34 2 33 34 2 35 36 2 35 36 2 35 36 41 42 41 -171.2528 -54.9281 67.0847 56.6828 173.0075 -64.9798 165.6577 46.3707 -73.8754 -58.9788 -178.2658 61.4881 -165.5554 73.9543 -46.2427 58.966 -61.5243 178.2787 -57.0278 -177.1474 63.8384 176.2819 56.1623 -62.8519 57.0162 -63.8662 177.1257 -176.3106 62.807 -56.2011 -176.6194 62.6112 -58.1415 58.0268 -62.7426 176.5047 59.7207 -64.956 -179.8324 -58.6806 176.6426 61.7662 -178.4479 56.8753 -58.0011 -59.2151 -178.4447 65.9675 59.2103 -60.0192 -175.6071 178.7827 59.5531 -56.0347 -177.1248 59.8715 -55.408 61.5435 -61.4602 -176.7397 -55.6402 -178.6439 66.0766 57.4945 -62.8996 179.4633 -177.5634 62.0424 -55.5947 -61.6026 178.0032 60.3661 -58.3426 179.8386 62.0446 60.2473 -61.5715 -179.3655 176.3269 54.5081 -63.2859 -53.3158 67.1164 -175.8593 67.1887 -172.3791 -55.3548 -175.0473 -54.6152 62.4092 53.6549 -66.7969 176.1985 175.2664 54.8146 -62.1901 -66.8792 172.669 55.6644 -114.6234 66.5645 7.9912 -170.821 124.4165 -54.3956 58.4466 178.1442 -64.1569 178.6802 -61.6221 56.0767 -64.5703 55.1273 172.8262 -58.4066 64.2004 -178.077 64.5837 -172.8093 -55.0866 -178.6533 -56.0463 61.6763 -179.3883 0.5314 -0.5975 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 196.16319999999996 AuxInfo=1/0/N:16,15,14,9,6,7,8,4,5,12,13,10,11,3,2,1/E:(5,6)(8,9)(10,11)(12,13)/CRV:1.3,3.3/rA:42NNCCCCCCCCCCCC3CC3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s5;s3;s6s7;s1;s1;s2s10;s2s11;s8;s2;s14;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.907876 0.000000 1.507207 4.364504 0.000000 2.498870 5.216861 1.553619 0.000000 2.492930 5.213520 1.554743 2.525546 0.000000 3.035335 5.542094 2.563560 1.533634 2.952538 0.000000 3.031240 5.540453 2.564017 2.951137 1.533710 2.518741 0.000000 2.535074 4.864447 1.564828 2.540122 2.545762 3.921873 3.925312 0.000000 3.636333 6.234838 3.006491 2.531228 2.532578 1.534599 1.534510 4.398202 0.000000 1.499414 2.483029 2.523148 3.870255 2.974142 4.402469 3.643182 3.054734 4.679253 0.000000 1.499282 2.484348 2.525268 2.966312 3.866598 3.615535 4.383487 3.076187 4.654169 2.432576 0.000000 2.476293 1.500850 3.848310 4.957690 4.280318 5.185532 4.545595 4.513459 5.520521 1.542716 2.889128 0.000000 2.476845 1.500853 3.850364 4.284789 4.948389 4.533134 5.164624 4.527653 5.501464 2.888494 1.542656 2.452279 0.000000 3.883772 6.357760 2.570021 2.997371 3.071921 4.395377 4.445586 1.497064 4.696668 4.461451 4.435919 5.959076 5.939583 0.000000 4.282256 1.493765 5.776313 6.533397 6.525592 6.652659 6.646669 6.356026 7.316986 3.816162 3.816990 2.458197 2.458138 7.848026 0.000000 4.928084 7.189693 3.717837 3.847550 4.387522 5.307911 5.709619 2.496814 5.781828 5.542118 5.170595 6.989687 6.695929 1.331906 8.674609 0.000000 2.745764 5.052792 2.199398 1.106384 3.498400 2.174691 3.963880 2.805470 3.489864 4.171355 2.605346 5.118233 3.937602 3.362051 6.337461 3.916467 0.000000 3.450518 6.229090 2.179708 1.107218 2.799723 2.171074 3.361554 2.698095 2.805670 4.687835 3.950930 5.913331 5.344285 2.549187 7.587030 3.263121 1.764108 0.000000 3.445412 6.225741 2.179146 2.798289 1.107845 3.363270 2.172112 2.701175 2.808035 3.951600 4.687878 5.336765 5.908074 2.636684 7.579875 3.903229 3.810238 2.616389 0.000000 2.733346 5.042866 2.200633 3.498252 1.106470 3.963056 2.172569 2.817104 3.489447 2.605852 4.170259 3.918372 5.103658 3.480977 6.318994 4.802377 4.361082 3.813471 1.768581 0.000000 2.710842 4.786075 2.835143 2.170416 3.360760 1.109375 2.792299 4.283706 2.171457 4.048634 3.135624 4.528375 3.730050 5.059033 5.757975 5.997877 2.501285 3.085585 4.043119 4.194978 0.000000 4.026202 6.386158 3.517858 2.173975 3.958465 1.104663 3.482487 4.709207 2.179299 5.448534 4.351528 6.174521 5.225993 4.986850 7.432882 5.711078 2.493967 2.495573 4.191679 5.010192 1.775785 0.000000 4.020757 6.383321 3.518617 3.957034 2.174172 3.482550 1.104606 4.714458 2.179318 4.379650 5.431010 5.235785 6.151107 5.063340 7.423161 6.342956 5.010497 4.189978 2.497405 2.492971 3.800191 4.330623 0.000000 2.705119 4.783243 2.834825 3.359365 2.169275 2.791631 1.109646 4.286319 2.171303 3.172407 4.022636 3.749100 4.499171 5.103778 5.750029 6.367791 4.197205 4.041459 3.085824 2.495452 2.606086 3.799787 1.776083 0.000000 2.719030 4.585144 2.193016 2.834955 3.502296 4.275460 4.743219 1.108594 5.061713 3.317952 2.670575 4.585052 4.135897 2.152932 6.058280 2.638846 2.650189 3.116716 3.752340 3.786973 4.499358 4.949101 5.634673 4.960099 0.000000 2.796870 4.722575 2.199150 3.505105 2.766957 4.744515 4.230065 1.109983 5.023204 2.724607 3.475377 4.213483 4.736848 2.125412 6.191094 3.082771 3.826017 3.717705 3.001672 2.580702 4.993175 5.634949 4.880297 4.488693 1.759980 0.000000 4.391561 7.146570 3.430549 2.824154 2.826419 2.178042 2.178351 4.568762 1.105905 5.415438 5.396028 6.421985 6.407637 4.504376 8.305603 5.499055 3.820982 2.646714 2.650182 3.823489 3.089503 2.500334 2.501257 3.089795 5.310288 5.244175 0.000000 4.388562 6.711444 4.007055 3.489743 3.490630 2.176794 2.176587 5.460049 1.105314 5.376282 5.344930 5.988362 5.962752 5.801787 7.629237 6.873877 4.328472 3.814417 3.816723 4.326732 2.489332 2.518327 2.517900 2.489268 6.081216 6.049669 1.768371 0.000000 2.138455 3.444713 2.698283 4.133407 2.517034 4.538973 3.144388 3.309758 4.441544 1.112037 3.402301 2.177751 3.894487 4.509703 4.627017 5.717732 4.685518 4.816837 3.472800 1.837159 4.319821 5.636926 3.653854 2.751097 3.882041 2.848106 5.109074 5.113699 0.000000 2.185547 2.747288 2.902107 4.310336 3.511286 5.135059 4.488247 2.828019 5.497595 1.112331 2.714533 2.181256 3.306004 4.235223 4.120063 5.168252 4.481781 5.003506 4.306819 3.047124 4.890551 6.138638 5.194228 4.179658 2.934906 2.234400 6.111235 6.297665 1.792978 0.000000 2.185015 2.752662 2.901440 3.485984 4.317226 4.450792 5.127082 2.848755 5.473382 2.715875 1.112591 3.310726 2.182617 4.203580 4.125139 4.748487 3.011279 4.290194 5.011380 4.500965 4.136289 5.149326 6.136104 4.878868 2.140160 3.130959 6.090740 6.268263 3.732701 2.521924 0.000000 2.138629 3.445423 2.703061 2.508753 4.124334 3.094988 4.502432 3.346247 4.395459 3.402528 1.112029 3.894030 2.177342 4.467588 4.626832 5.075586 1.848688 3.477058 4.815259 4.680261 2.682708 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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 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 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AuxInfo=1/0/N:16,15,14,9,6,7,8,4,5,12,13,10,11,3,2,1/E:(5,6)(8,9)(10,11)(12,13)/CRV:1.3,3.3/rA:42NNCCCCCCCCCCCC3CC3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s5;s3;s6s7;s1;s1;s2s10;s2s11;s8;s2;s14;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.909623 0.000000 1.509174 4.393054 0.000000 2.508293 5.226213 1.559314 0.000000 2.508797 5.224299 1.560609 2.496493 0.000000 3.012486 5.413501 2.581578 1.546535 2.959165 0.000000 3.006003 5.401136 2.581106 2.963631 1.546063 2.555151 0.000000 2.539962 4.966326 1.581945 2.576441 2.582187 3.969750 3.972699 0.000000 3.596869 6.051043 3.035239 2.551979 2.546100 1.547900 1.548086 4.479625 0.000000 1.482882 2.483117 2.550258 3.880697 2.998390 4.334549 3.537585 3.145751 4.571791 0.000000 1.483267 2.483166 2.547425 3.010721 3.882144 3.574821 4.343382 3.120937 4.597821 2.418901 0.000000 2.480288 1.480193 3.866702 4.944719 4.289987 5.059504 4.395161 4.599059 5.332230 1.539622 2.870938 0.000000 2.480461 1.480391 3.864703 4.293324 4.950387 4.423674 5.068739 4.581778 5.354799 2.870942 1.539290 2.427701 0.000000 3.921813 6.474455 2.625767 3.139062 3.089877 4.567299 4.535780 1.512062 4.889828 4.530459 4.546410 6.031148 6.042902 0.000000 4.299798 1.473981 5.804532 6.540876 6.541921 6.525218 6.515216 6.440050 7.124213 3.813713 3.813938 2.458007 2.458609 7.947645 0.000000 4.935369 7.392833 3.676132 3.741492 4.313597 5.217323 5.654840 2.549705 5.734802 5.692936 5.267534 7.140012 6.804116 1.358401 8.856204 0.000000 2.815034 5.167207 2.213929 1.106848 3.484187 2.196505 3.999604 2.805221 3.516990 4.250021 2.737727 5.198396 4.051735 3.448325 6.452712 3.753443 0.000000 3.446689 6.255994 2.163315 1.107456 2.696050 2.182597 3.314481 2.753225 2.804305 4.691752 4.023565 5.892377 5.373500 2.730596 7.604449 3.149534 1.763161 0.000000 3.448763 6.258447 2.167011 2.683609 1.107582 3.283335 2.168673 2.776336 2.769732 4.025331 4.693012 5.376805 5.895025 2.696109 7.607527 3.808025 3.691645 2.407005 0.000000 2.825938 5.177476 2.216982 3.484611 1.107104 4.001814 2.200696 2.807913 3.515250 2.739255 4.252692 4.069556 5.213519 3.356283 6.469610 4.694139 4.372430 3.695314 1.768665 0.000000 2.675696 4.600084 2.842771 2.178527 3.388571 1.106828 2.847580 4.296843 2.177303 3.948902 3.039222 4.370114 3.566437 5.186530 5.587678 5.904336 2.539534 3.093236 3.992669 4.281037 0.000000 4.016503 6.271907 3.535310 2.185010 3.951899 1.108019 3.514820 4.758524 2.191445 5.394378 4.334290 6.058851 5.134235 5.176813 7.313793 5.593434 2.505531 2.519131 4.080472 5.030496 1.786472 0.000000 4.008122 6.252277 3.536102 3.959530 2.185700 3.515193 1.108055 4.764744 2.192015 4.289871 5.399537 5.097939 6.064776 5.132322 7.296587 6.279456 5.032865 4.119335 2.512097 2.505234 3.862303 4.354941 0.000000 2.662425 4.580669 2.837082 3.385367 2.180027 2.846358 1.106641 4.294247 2.178608 2.991062 3.951456 3.528082 4.375018 5.152571 5.572304 6.310256 4.265705 4.012993 3.084848 2.554881 2.692752 3.862524 1.786485 0.000000 2.766359 4.805564 2.197463 2.805098 3.528045 4.251380 4.768667 1.107435 5.079779 3.505108 2.772864 4.776937 4.266440 2.145964 6.252125 2.661783 2.580348 3.110872 3.771014 3.826793 4.454379 4.913567 5.666952 4.970494 0.000000 2.715257 4.727439 2.185897 3.516731 2.836580 4.758048 4.265484 1.110542 5.088382 2.748314 3.402629 4.229607 4.682519 2.143619 6.177172 3.269057 3.800303 3.769229 3.189185 2.616033 4.950270 5.655259 4.942145 4.446137 1.784115 0.000000 4.377618 7.017225 3.478548 2.846275 2.836133 2.180865 2.180595 4.692914 1.110494 5.357414 5.381863 6.280921 6.301962 4.750830 8.156605 5.471142 3.832095 2.647682 2.604842 3.819528 3.088639 2.485062 2.486433 3.089443 5.356866 5.379039 0.000000 4.321426 6.430793 4.024873 3.512949 3.508765 2.192454 2.192617 5.527826 1.107513 5.210458 5.240979 5.713473 5.741664 5.995935 7.330209 6.829026 4.362626 3.829487 3.796371 4.364892 2.488378 2.550061 2.549254 2.491947 6.084996 6.089601 1.781057 0.000000 2.127030 3.421352 2.723253 4.129837 2.548582 4.473441 3.025938 3.402787 4.331598 1.102232 3.383004 2.156529 3.862294 4.561585 4.606080 5.846158 4.738472 4.788224 3.572539 2.005032 4.238655 5.578249 3.551541 2.548641 4.049124 2.922382 5.042998 4.950844 0.000000 2.169365 2.751895 2.969413 4.384626 3.573492 5.127621 4.428947 2.973041 5.461397 1.118013 2.718561 2.164049 3.293098 4.351206 4.092534 5.451595 4.610174 5.095945 4.455674 3.162034 4.827027 6.150092 5.142469 4.026791 3.207468 2.292655 6.140461 6.197999 1.796631 0.000000 2.169056 2.752565 2.965912 3.595384 4.375354 4.469966 5.125728 2.944398 5.483596 2.718230 1.117908 3.293424 2.164181 4.367561 4.093525 4.981606 3.187234 4.455181 5.094330 4.593073 4.077424 5.195582 6.141687 4.817422 2.336360 3.078035 6.162062 6.224386 3.736366 2.538276 0.000000 2.127448 3.421695 2.718363 2.563547 4.138202 3.082927 4.500858 3.362341 4.379299 3.383041 1.102383 3.862394 2.156580 4.588934 4.606732 5.101199 1.993941 3.569738 4.789334 4.745464 2.617516 3.617172 5.604464 4.260540 2.890807 3.946572 5.088050 5.006702 4.229092 3.736860 1.796512 0.000000 3.433654 2.113402 4.698998 5.915021 4.946432 6.078732 5.106420 5.252091 6.209321 2.174313 3.860942 1.106920 3.382584 6.636707 2.670333 7.794240 6.207162 6.801369 6.013314 4.498945 5.432477 7.106314 5.652148 4.244369 5.485256 4.677257 7.123138 6.574651 2.494692 2.454465 4.087668 4.901242 0.000000 2.753975 2.159811 4.075685 4.959405 4.274451 4.731737 3.978863 5.119311 4.844054 2.173942 3.309406 1.121506 2.740104 6.479413 2.772284 7.613728 5.328265 5.923621 5.380062 4.178722 3.959989 5.702960 4.618050 2.958416 5.390222 4.893694 5.867425 5.031663 2.451695 3.086842 4.007958 4.110686 1.803621 0.000000 2.754578 2.159781 4.074163 4.268292 4.974711 3.999892 4.753627 5.103249 4.870948 3.309858 2.173718 2.740197 1.121387 6.491448 2.772459 7.280629 4.140700 5.375451 5.928419 5.359934 2.986689 4.642504 5.725213 3.981803 4.915457 5.313436 5.891870 5.066114 4.111161 4.008052 3.086850 2.451664 3.753405 2.574775 0.000000 3.433859 2.113218 4.696190 4.955669 5.919962 5.148100 6.093275 5.225722 6.243239 3.860627 2.174034 3.382305 1.106923 6.655139 2.670937 7.254680 4.488309 6.010680 6.803422 6.216761 4.296390 5.706593 7.117407 5.442361 4.699362 5.373171 7.155612 6.617495 4.900873 4.086765 2.454461 2.495112 4.207955 3.753312 1.803685 0.000000 4.369970 6.984715 3.025672 3.666200 2.909307 4.900108 4.354072 2.231353 4.874286 4.790526 5.257233 6.323928 6.685444 1.101020 8.441919 2.116294 4.223196 3.149927 2.283236 3.003021 5.589413 5.559533 4.725303 5.086388 3.112852 2.535307 4.612677 5.961180 4.562713 4.676540 5.174978 5.386441 6.836398 6.696746 7.059788 7.408630 0.000000 4.902813 2.119292 6.374887 6.980136 7.291851 7.028346 7.334274 6.895033 7.807337 4.598696 4.101503 3.409238 2.698612 8.402677 1.105111 9.185056 6.720857 8.051942 8.317677 7.291349 6.075114 7.718006 8.186942 6.441895 6.535972 6.698495 8.823663 8.031632 5.500400 4.744451 4.240053 4.763923 3.667694 3.786702 3.119770 2.434360 9.006453 0.000000 4.583643 2.176831 6.079082 6.675929 6.683043 6.396374 6.393001 6.946084 6.906583 4.232039 4.232880 2.796640 2.798342 8.426458 1.120385 9.367615 6.662504 7.759978 7.763910 6.691506 5.381869 7.133279 7.125669 5.375655 6.838060 6.773564 7.987709 6.944751 4.888421 4.752133 4.753601 4.890019 3.101668 2.643238 2.644758 3.104228 8.869467 1.800087 0.000000 4.902735 2.119147 6.375662 7.290837 6.976885 7.338042 7.007362 6.902927 7.796597 4.101329 4.598566 2.698632 3.409587 8.395863 1.105134 9.370317 7.278920 8.315043 8.054868 6.733512 6.450909 8.197594 7.686667 6.047796 6.790442 6.472000 8.813141 8.017718 4.763523 4.238503 4.744650 5.500705 2.434338 3.120999 3.787293 3.667502 8.811503 1.788333 1.800040 0.000000 5.931805 8.457033 4.589447 4.564289 4.987480 5.947346 6.290681 3.546685 6.319638 6.657848 6.340019 8.136652 7.877450 2.148131 9.924623 1.096169 4.652303 3.786235 4.286813 5.344250 6.740308 6.233175 6.786713 7.057188 3.753380 4.176954 5.881882 7.400790 6.704608 6.424809 6.077026 6.142059 8.761773 8.576017 8.315830 8.341027 2.458825 10.273951 10.418913 10.421025 0.000000 5.008494 7.246020 3.941192 3.826104 4.897425 5.331273 6.165612 2.820073 6.116956 5.874359 5.023332 7.215711 6.538669 2.146701 8.673000 1.097612 3.514345 3.400096 4.552988 5.348162 5.915382 5.611403 6.919020 6.711316 2.477008 3.611695 5.957290 7.178103 6.219704 5.589699 4.637135 4.739933 7.925921 7.737895 7.071367 6.832072 3.107251 8.873936 9.222829 9.251645 1.867829 0.000000 0.7590501 0.3392693 0.2908477 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= 208 209 209 209 209 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 11026 NPrTT= 54370 LenC2= 10354 LenP2D= 33872. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 1.52D-03 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 208 209 209 209 209 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -657.259311084869 -657.365564078924 -0.106252994055 -657.604200202095 -0.238636123171 -657.605389323322 -0.001189121227 -657.610225470603 -0.004836147280 -657.610397791983 -0.000172321381 -657.610423629717 -0.000025837733 -657.610427416849 -0.000003787133 -657.610439588366 -0.000012171517 -657.610439908608 -0.000000320241 -657.610439884921 0.000000023686 -657.610439950376 -0.000000065455 -657.610439952965 -0.000000002589 -657.610439953202 -0.000000000237 -657.610439953234 -0.000000000032 -657.610439953230 0.000000000004 -657.610439953 16 6.542767124559e+02 -3.966377976781e+03 1.434638610431e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882033. IVT= 156010 IEndB= 156010 NGot= 402653184 MDV= 147602844 LenX= 147602844 LenY= 147557459 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.34516063e-01 -2.36864606e-01 -1.44028227e-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 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 -0.004638701 0.009544170 -0.001166179 -0.002577129 -0.017765343 0.002470689 0.002504585 0.004187420 -0.001425099 0.000519671 0.000254030 0.001206699 0.000485512 0.000374478 -0.001222149 -0.002512953 -0.003357571 0.006372006 -0.002427792 -0.004969190 -0.004974042 -0.009211407 0.001880383 -0.000783642 -0.001025026 -0.006333938 0.001084724 0.001016436 -0.011991879 0.000836809 0.001291541 -0.011688235 0.002329873 -0.000508980 0.013769045 -0.000840978 -0.000412908 0.013503303 -0.002819648 -0.010351215 -0.012474599 -0.006346841 0.002832595 0.017263299 -0.002410793 0.015133786 0.015746439 0.007405836 0.002875146 0.001351915 -0.000603433 -0.000316964 0.000032875 -0.001594769 -0.000853615 -0.002448115 0.000746936 0.002777976 0.001401479 0.000055404 0.000961240 0.000149204 -0.001294010 0.001552308 -0.000103787 0.002007934 0.001383140 -0.000794293 -0.002084803 0.001235053 0.000873511 0.001052559 0.003412406 0.000589755 0.000472495 -0.000531365 -0.003045421 -0.002040633 0.002553803 0.001971707 -0.000394640 -0.000298923 -0.001731713 0.000210997 -0.005243273 0.001578011 0.004593872 -0.001826088 0.001802081 0.001323345 -0.002469200 0.001164135 -0.001337067 -0.005661132 0.000120551 -0.004549840 0.000281904 0.000312154 0.001774502 0.000969983 -0.003441988 0.002951805 0.000773291 -0.004099947 -0.002012921 0.000217362 -0.000208097 -0.001828950 0.005941093 0.002385179 -0.001662690 -0.000677625 0.000354959 0.002634313 0.002360474 -0.010559215 0.001300587 -0.000877240 -0.000324545 -0.002565124 0.013061128 -0.000114893 -0.003035853 -0.011718898 0.004842686 0.006162723 0.017765343 0.005156258 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -657.618177286939 -657.618237146009 -0.000059859070 -657.618236553684 0.000000592325 -657.618495337572 -0.000258783888 -657.618495586800 -0.000000249228 -657.618495610315 -0.000000023515 -657.618495906474 -0.000000296159 -657.618495909275 -0.000000002801 -657.618495909513 -0.000000000238 -657.618495909506 0.000000000008 -657.618495909540 -0.000000000035 -657.618495910 11 6.540299872592e+02 -3.961221920332e+03 1.432197385614e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882033. IVT= 156010 IEndB= 156010 NGot= 402653184 MDV= 147602844 LenX= 147602844 LenY= 147557459 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= 22578 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -13.982341 -13.979027 -9.931071 -9.911031 -9.910697 -9.909620 -9.909126 -9.905781 -9.900299 -9.888258 -9.885839 -9.883384 -9.879679 -9.879407 -9.878839 -9.877267 -0.850257 -0.814977 -0.738894 -0.707244 -0.684059 -0.667197 -0.656889 -0.632208 -0.600818 -0.570981 -0.568042 -0.534677 -0.518679 -0.496333 -0.491807 -0.465744 -0.433049 -0.417591 -0.409189 -0.407389 -0.405159 -0.398861 -0.389817 -0.381382 -0.369425 -0.367411 -0.363929 -0.347146 -0.340034 -0.328054 -0.322851 -0.321702 -0.320847 -0.316493 -0.303730 -0.299467 -0.293125 -0.286700 -0.280667 -0.277572 -0.264986 -0.256073 -0.243648 -0.219693 -0.158320 -0.152250 -0.020213 0.072293 0.078480 0.093442 0.095102 0.099620 0.102150 0.112260 0.113919 0.119783 0.121872 0.127526 0.131213 0.138125 0.140381 0.147404 0.148636 0.153510 0.155750 0.159256 0.164417 0.175238 0.177697 0.179600 0.185722 0.189551 0.191446 0.196718 0.197439 0.203504 0.206729 0.211262 0.214176 0.218597 0.226101 0.231070 0.235643 0.243377 0.248384 0.255656 0.259685 0.268948 0.273555 0.279546 0.287707 0.293200 0.300715 0.303359 0.312865 0.320048 0.331553 0.340386 0.349445 0.359351 0.360869 0.364622 0.372758 0.380870 0.383044 0.390688 0.393114 0.398768 0.411971 0.424359 0.434200 0.448778 0.456512 0.465152 0.469136 0.474005 0.485069 0.508416 0.515764 0.522325 0.533182 0.551328 0.555675 0.572867 0.589797 0.598497 0.608322 0.612004 0.652547 0.678822 0.715960 0.729145 0.789509 0.808424 0.816929 0.839720 0.854041 0.878842 0.889260 0.910179 0.928440 0.930778 0.934372 0.954507 0.967811 0.977339 1.000703 1.017612 1.021025 1.028497 1.037857 1.056206 1.077018 1.081159 1.106200 1.123121 1.124689 1.147797 1.151332 1.163843 1.167333 1.172365 1.177643 1.199059 1.221192 1.239920 1.243670 1.247732 1.265319 1.270024 1.290663 1.301912 1.330434 1.387361 1.424382 1.440736 1.489965 1.535042 1.542956 1.607716 22.420598 22.494153 22.529114 22.589022 22.591732 22.615769 22.633324 22.653042 22.671861 22.691255 22.694148 22.703034 22.714352 22.715283 31.537622 31.588301 22.049485 22.048844 15.961326 15.957624 15.957629 15.957034 15.957088 15.957619 15.956777 15.956041 15.956768 15.956590 15.958665 15.956593 15.957922 15.958022 1.644823 1.753655 1.403454 1.431022 1.432958 1.492371 1.405443 1.536511 1.443564 1.430101 1.526812 1.375084 1.446644 1.202823 1.271102 1.218308 1.086715 1.039977 1.211986 1.004234 1.050999 1.087300 1.224480 1.101300 1.094777 1.105294 1.100708 1.138567 1.221041 1.153430 1.195643 1.179374 1.196702 1.232557 1.224117 1.236057 1.186310 1.389971 1.363956 1.281181 1.159926 1.336306 1.370433 1.155566 1.672089 1.695298 1.318815 1.230776 1.139941 1.261808 1.065046 1.141894 1.243404 1.057178 1.135598 1.159406 1.215340 1.349608 1.228453 1.242480 1.201867 1.207577 1.247939 1.185034 1.098771 1.082114 1.262834 1.324012 1.433937 1.255817 1.177714 1.189529 1.250730 1.182105 1.246867 1.338726 1.334013 1.466707 1.395610 1.271776 1.409783 1.250310 1.130783 1.265913 1.343647 1.168547 1.316641 1.613448 1.900563 1.633502 1.323785 1.388146 1.519712 1.332904 1.497856 1.352532 1.898097 1.449228 1.821115 2.045726 2.097118 1.948583 2.059553 1.921313 1.954569 1.916716 1.674369 1.706053 1.741538 2.023254 1.813229 2.646556 2.341918 2.430340 1.920674 2.182762 2.106770 2.112127 2.096404 2.279779 2.160089 1.863134 2.455542 2.301536 2.098742 2.123543 2.036960 2.079149 2.106417 2.144211 2.332574 2.217386 1.641752 2.365878 2.368165 2.584786 2.844634 2.522266 2.917746 2.793758 2.864150 2.920421 2.720073 2.898886 2.894735 2.828088 3.053928 3.022257 2.852194 2.838860 2.996291 2.743385 2.717662 2.660868 2.787851 2.746502 2.700127 2.655992 2.681747 2.604643 2.718485 2.640942 2.848403 2.811419 2.707632 3.049650 2.632482 2.663133 2.787686 2.869170 2.712205 2.876827 2.837260 2.879553 2.942387 2.904278 2.909220 4.047362 2.971286 4.089076 57.403110 57.404902 57.405542 57.400578 57.413519 57.411011 57.411470 57.380435 57.397566 57.374983 57.392976 57.385370 57.390327 57.391125 80.073207 80.070938 6.540299872592D+02 PT3441.400S 2017-11-20T17:47:59.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 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 -0.175907 -0.069513 0.511904 -0.533491 -0.523112 -0.393099 -0.394764 -0.555379 -0.387504 -0.361850 -0.369241 -0.403257 -0.402631 -0.019292 -0.625027 -0.644649 0.197170 0.234234 0.201857 0.197300 0.214391 0.187855 0.186814 0.215933 0.220486 0.217310 0.187290 0.197221 0.197358 0.199274 0.194664 0.201984 0.202646 0.191392 0.191472 0.202982 0.221116 0.224452 0.196869 0.224458 0.216882 0.223403 0.00000 -9.90962 -9.90913 -9.90578 -9.90030 -9.88826 -9.88584 -9.88338 -9.87968 -9.87941 -9.87884 -9.87727 -0.85026 -0.81498 -0.73889 -0.70724 -0.68406 -0.66720 -0.65689 -0.63221 -0.60082 -0.57098 -0.56804 -0.53468 -0.51868 -0.49633 -0.49181 -0.46574 -0.43305 -0.41759 -0.40919 -0.40739 -0.40516 -0.39886 -0.38982 -0.38138 -0.36943 -0.36741 -0.36393 -0.34715 -0.34003 -0.32805 -0.32285 -0.32170 -0.32085 -0.31649 -0.30373 -0.29947 -0.29312 -0.28670 -0.28067 -0.27757 -0.26499 -0.25607 -0.24365 -0.21969 -0.15832 -0.15225 -0.02021 0.07229 0.07848 0.09344 0.09510 0.09962 0.10215 0.11226 0.11392 0.11978 0.12187 0.12753 0.13121 0.13813 0.14038 0.14740 0.14864 0.15351 0.15575 0.15926 0.16442 0.17524 0.17770 0.17960 0.18572 0.18955 0.19145 0.19672 0.19744 0.20350 0.20673 0.21126 0.21418 0.21860 0.22610 0.23107 0.23564 0.24338 0.24838 0.25566 0.25969 0.26895 0.27356 0.27955 0.28771 0.29320 0.30072 0.30336 0.31287 0.32005 0.33155 0.34039 0.34945 0.35935 0.36087 0.36462 0.37276 0.38087 0.38304 0.39069 0.39311 0.39877 0.41197 0.42436 0.43420 0.44878 0.45651 0.46515 0.46914 0.47401 0.48507 0.50842 0.51576 0.52233 0.53318 0.55133 0.55567 0.57287 0.58980 0.59850 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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 H 1S 2S 18 H 1S 2S 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 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|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 1.15935 0.83091 0.81564 0.82431 0.89175 1.21917 0.90713 0.07867 0.40957 0.03556 1.15941 0.83090 0.83463 0.72920 0.89676 1.20611 0.90750 0.04333 0.39759 0.04906 1.17448 0.81395 0.73117 0.50965 0.76948 0.85769 0.88793 -0.11802 -0.06727 -0.06887 1.17428 0.81412 0.72003 0.66894 0.90855 0.87513 0.87841 0.24271 0.09805 0.13974 1.17428 0.81413 0.71976 0.67158 0.90716 0.86723 0.88740 0.24722 0.08596 0.16681 1.17429 0.81423 0.72176 0.63446 0.91978 0.85132 0.88510 0.17658 0.06454 0.14318 1.17429 0.81422 0.72137 0.63726 0.91831 0.85822 0.87982 0.17748 0.08740 0.12045 1.17427 0.81409 0.72206 0.69942 0.87371 0.87884 0.92209 0.10683 0.12813 0.23810 1.17431 0.81426 0.72353 0.62244 0.89472 0.89949 0.85478 0.18359 0.16240 0.06541 1.17430 0.81413 0.72984 0.63984 0.86896 0.92737 0.84516 0.06677 0.18580 0.11566 1.17430 0.81414 0.72966 0.64136 0.87607 0.90397 0.86177 0.07460 0.17498 0.11639 1.17434 0.81414 0.73115 0.63598 0.87508 0.90027 0.85244 0.09074 0.19552 0.12649 1.17434 0.81414 0.73115 0.63612 0.86860 0.92345 0.83596 0.08478 0.20997 0.11891 1.17449 0.81410 0.76106 0.44809 0.88265 0.80377 0.88018 0.01411 0.15500 0.09492 1.17430 0.81432 0.73531 0.68127 0.81363 0.91516 0.94645 0.10287 0.20544 0.22609 1.17445 0.81427 0.75221 0.60197 0.91541 0.81395 0.87981 0.22519 0.23273 0.20443 0.51725 0.28981 0.51276 0.26216 0.51529 0.26922 0.51726 0.28321 0.51271 0.27134 0.51499 0.30115 0.51504 0.30107 0.51278 0.26893 0.51408 0.27230 0.51162 0.27546 0.51401 0.30019 0.51557 0.28753 0.51846 0.27332 0.51126 0.29717 0.51159 0.29576 0.51812 0.27424 0.51546 0.28116 0.50883 0.30981 0.50890 0.30975 0.51546 0.28098 0.51714 0.26215 0.51317 0.26513 0.50875 0.30504 0.51318 0.26519 0.51336 0.27466 0.51295 0.27221 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 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 -0.172069 -0.054480 0.509812 -0.519961 -0.541533 -0.385226 -0.388814 -0.557544 -0.394944 -0.367829 -0.367240 -0.396153 -0.397419 -0.028368 -0.614853 -0.614398 0.192939 0.225073 0.215486 0.199524 0.215946 0.183856 0.183888 0.218285 0.213616 0.212911 0.185806 0.196893 0.208211 0.191568 0.192654 0.207640 0.203387 0.181362 0.181343 0.203567 0.220706 0.221694 0.186208 0.221640 0.211976 0.214838 0.00000 -1.29468195e-01 -2.37621124e-01 -2.96699677e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3291 -0.6040 -0.0754 0.6919 -98.4390 -105.5391 -97.0458 2.0142 -1.2605 1.9185 1.9023 -5.1978 3.2955 2.0142 -1.2605 1.9185 -9.5792 -15.4840 -1.9211 -0.1783 -10.0325 -2.8982 -6.0892 2.8769 7.4412 0.1550 -3487.6607 -1560.2181 -729.1997 -123.5322 -13.3805 -203.5856 32.2854 13.4472 9.3250 -878.7911 -702.7060 -372.1825 10.5382 17.9748 -66.4452 0 -657.6184959 3.526E-9 2.039E-5 1.4143319,-3.8644598,2.450128,1.497481,-0.9371854,1.4263835 C01 [X(C14H26N2)] -0.1294682 -0.2376211 -0.02967 @ -0.000066257 0.000014305 -0.000002431 0.000007446 -0.000008024 0.000005795 0.000031738 0.000076427 -0.000049875 -0.000018971 0.000018719 0.000009328 -0.000013080 -0.000021677 -0.000011807 -0.000013035 -0.000012892 0.000013560 -0.000025164 -0.000006579 -0.000042017 -0.000047306 -0.000070077 0.000029682 0.000039784 0.000011854 -0.000009740 0.000051202 -0.000019264 0.000042885 0.000047935 -0.000014369 -0.000029425 -0.000009689 0.000003216 -0.000000464 -0.000004236 -0.000006941 0.000012724 -0.000004039 0.000003685 0.000008197 0.000001969 0.000009722 0.000002280 0.000021770 0.000044676 0.000060514 -0.000015225 0.000003384 0.000011836 -0.000001169 0.000003261 -0.000012133 -0.000009043 -0.000012563 -0.000005763 -0.000004692 0.000009794 -0.000012819 0.000014191 -0.000008844 -0.000012226 0.000012980 -0.000004423 -0.000018196 0.000007344 0.000012447 -0.000004444 0.000015752 0.000005863 -0.000001483 -0.000008443 0.000008729 0.000016799 0.000008608 0.000018207 0.000013852 -0.000005137 0.000002719 -0.000009153 -0.000003119 -0.000000031 -0.000015997 0.000009214 0.000013508 -0.000012919 -0.000011927 0.000004579 -0.000001868 0.000004053 0.000006012 0.000017690 0.000021720 -0.000004153 0.000011732 -0.000005493 0.000000549 0.000006551 0.000000330 -0.000002402 -0.000004553 0.000001731 -0.000011233 0.000000781 -0.000001091 -0.000015722 0.000004568 0.000000075 0.000020690 0.000002343 0.000005030 -0.000015637 0.000010020 -0.000002450 -0.000013017 0.000002094 0.000002371 -0.000010886 0.000005891 -0.000021527 -0.000015473 -0.000023733 -0.000014150 -0.000018139 -0.000008076 196.16319999999996 AuxInfo=1/0/N:16,15,14,9,6,7,8,4,5,12,13,10,11,3,2,1/E:(5,6)(8,9)(10,11)(12,13)/CRV:1.3,3.3/rA:42NNCCCCCCCCCCCC3CC3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s5;s3;s6s7;s1;s1;s2s10;s2s11;s8;s2;s14;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000210757 EM64L-G09RevD.01 20-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C14H26N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 196.16319999999996 0 1 AuxInfo=1/0/N:16,15,14,9,6,7,8,4,5,12,13,10,11,3,2,1/E:(5,6)(8,9)(10,11)(12,13)/CRV:1.3,3.3/rA:42NNCCCCCCCCCCCC3CC3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s5;s3;s6s7;s1;s1;s2s10;s2s11;s8;s2;s14;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22632.inp" -scrdir="/scratch/" chk=000210757-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 000210757 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000582 0.000123 0.077366 0.026685 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.910253e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1217.3760384809 212 488 212 62 62 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 42 42 42 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 0 196.16319999999996 AuxInfo=1/0/N:16,15,14,9,6,7,8,4,5,12,13,10,11,3,2,1/E:(5,6)(8,9)(10,11)(12,13)/CRV:1.3,3.3/rA:42NNCCCCCCCCCCCC3CC3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s5;s3;s6s7;s1;s1;s2s10;s2s11;s8;s2;s14;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.909622 0.000000 1.509174 4.393054 0.000000 2.508294 5.226213 1.559314 0.000000 2.508797 5.224298 1.560609 2.496494 0.000000 3.012486 5.413501 2.581577 1.546535 2.959164 0.000000 3.006003 5.401136 2.581106 2.963632 1.546063 2.555151 0.000000 2.539961 4.966326 1.581944 2.576441 2.582186 3.969749 3.972698 0.000000 3.596869 6.051043 3.035238 2.551979 2.546100 1.547900 1.548086 4.479624 0.000000 1.482882 2.483117 2.550258 3.880697 2.998389 4.334549 3.537585 3.145751 4.571791 0.000000 1.483267 2.483166 2.547425 3.010721 3.882144 3.574820 4.343382 3.120936 4.597820 2.418902 0.000000 2.480288 1.480193 3.866703 4.944720 4.289987 5.059504 4.395161 4.599060 5.332230 1.539623 2.870938 0.000000 2.480461 1.480392 3.864704 4.293324 4.950387 4.423674 5.068739 4.581778 5.354799 2.870942 1.539290 2.427702 0.000000 3.921813 6.474455 2.625767 3.139062 3.089878 4.567299 4.535781 1.512062 4.889828 4.530459 4.546410 6.031149 6.042902 0.000000 4.299798 1.473981 5.804532 6.540876 6.541920 6.525218 6.515215 6.440050 7.124213 3.813713 3.813938 2.458006 2.458609 7.947644 0.000000 4.935368 7.392833 3.676132 3.741492 4.313597 5.217322 5.654841 2.549705 5.734802 5.692936 5.267534 7.140012 6.804116 1.358401 8.856203 0.000000 2.815034 5.167207 2.213929 1.106848 3.484187 2.196505 3.999604 2.805220 3.516991 4.250021 2.737726 5.198396 4.051735 3.448325 6.452711 3.753443 0.000000 3.446689 6.255994 2.163315 1.107456 2.696050 2.182597 3.314482 2.753224 2.804305 4.691751 4.023564 5.892377 5.373500 2.730596 7.604448 3.149534 1.763161 0.000000 3.448763 6.258447 2.167010 2.683609 1.107582 3.283334 2.168673 2.776336 2.769731 4.025331 4.693012 5.376805 5.895024 2.696110 7.607527 3.808026 3.691644 2.407005 0.000000 2.825938 5.177475 2.216981 3.484611 1.107103 4.001814 2.200696 2.807912 3.515249 2.739255 4.252692 4.069556 5.213519 3.356283 6.469610 4.694139 4.372430 3.695314 1.768665 0.000000 2.675696 4.600084 2.842772 2.178527 3.388572 1.106829 2.847580 4.296843 2.177304 3.948902 3.039221 4.370114 3.566436 5.186531 5.587677 5.904336 2.539534 3.093237 3.992669 4.281037 0.000000 4.016504 6.271908 3.535310 2.185009 3.951899 1.108019 3.514821 4.758524 2.191446 5.394378 4.334290 6.058851 5.134235 5.176813 7.313792 5.593434 2.505531 2.519131 4.080472 5.030496 1.786472 0.000000 4.008123 6.252277 3.536102 3.959531 2.185701 3.515193 1.108055 4.764745 2.192014 4.289871 5.399537 5.097940 6.064776 5.132323 7.296587 6.279457 5.032865 4.119335 2.512097 2.505235 3.862303 4.354941 0.000000 2.662425 4.580669 2.837082 3.385368 2.180028 2.846357 1.106641 4.294247 2.178608 2.991062 3.951456 3.528082 4.375018 5.152572 5.572303 6.310256 4.265705 4.012993 3.084848 2.554882 2.692752 3.862524 1.786485 0.000000 2.766358 4.805564 2.197464 2.805098 3.528045 4.251380 4.768667 1.107435 5.079778 3.505107 2.772864 4.776937 4.266440 2.145964 6.252125 2.661783 2.580348 3.110872 3.771014 3.826792 4.454379 4.913567 5.666953 4.970495 0.000000 2.715257 4.727439 2.185897 3.516731 2.836579 4.758048 4.265483 1.110543 5.088381 2.748313 3.402629 4.229607 4.682519 2.143620 6.177171 3.269057 3.800303 3.769229 3.189185 2.616032 4.950270 5.655259 4.942145 4.446137 1.784115 0.000000 4.377618 7.017225 3.478548 2.846275 2.836133 2.180864 2.180595 4.692913 1.110494 5.357414 5.381862 6.280921 6.301962 4.750830 8.156604 5.471142 3.832095 2.647682 2.604841 3.819528 3.088639 2.485062 2.486433 3.089443 5.356866 5.379038 0.000000 4.321427 6.430793 4.024874 3.512950 3.508765 2.192454 2.192618 5.527825 1.107514 5.210459 5.240979 5.713474 5.741665 5.995936 7.330209 6.829027 4.362627 3.829487 3.796371 4.364893 2.488378 2.550061 2.549254 2.491947 6.084996 6.089601 1.781058 0.000000 2.127030 3.421351 2.723254 4.129838 2.548582 4.473440 3.025938 3.402788 4.331598 1.102232 3.383004 2.156529 3.862294 4.561586 4.606079 5.846158 4.738472 4.788225 3.572539 2.005032 4.238655 5.578250 3.551542 2.548641 4.049124 2.922382 5.042997 4.950844 0.000000 2.169364 2.751894 2.969413 4.384626 3.573492 5.127620 4.428946 2.973041 5.461396 1.118013 2.718561 2.164049 3.293098 4.351206 4.092534 5.451594 4.610174 5.095945 4.455674 3.162033 4.827027 6.150092 5.142470 4.026791 3.207468 2.292654 6.140461 6.198000 1.796632 0.000000 2.169055 2.752565 2.965912 3.595384 4.375353 4.469966 5.125728 2.944398 5.483596 2.718231 1.117908 3.293425 2.164181 4.367560 4.093525 4.981605 3.187233 4.455180 5.094330 4.593073 4.077424 5.195581 6.141687 4.817422 2.336359 3.078035 6.162061 6.224386 3.736366 2.538276 0.000000 2.127448 3.421695 2.718363 2.563548 4.138202 3.082927 4.500859 3.362341 4.379300 3.383041 1.102382 3.862394 2.156580 4.588934 4.606732 5.101199 1.993941 3.569738 4.789334 4.745464 2.617516 3.617172 5.604464 4.260541 2.890807 3.946573 5.088050 5.006702 4.229093 3.736860 1.796512 0.000000 3.433654 2.113401 4.698999 5.915022 4.946432 6.078731 5.106419 5.252091 6.209321 2.174313 3.860943 1.106919 3.382584 6.636707 2.670333 7.794240 6.207162 6.801369 6.013314 4.498945 5.432477 7.106314 5.652148 4.244369 5.485256 4.677257 7.123137 6.574651 2.494692 2.454465 4.087668 4.901242 0.000000 2.753975 2.159811 4.075685 4.959405 4.274451 4.731737 3.978863 5.119311 4.844053 2.173943 3.309406 1.121506 2.740104 6.479414 2.772283 7.613728 5.328264 5.923621 5.380061 4.178722 3.959989 5.702960 4.618050 2.958416 5.390222 4.893693 5.867424 5.031663 2.451694 3.086842 4.007958 4.110686 1.803621 0.000000 2.754578 2.159782 4.074162 4.268291 4.974710 3.999892 4.753627 5.103248 4.870948 3.309858 2.173718 2.740197 1.121386 6.491448 2.772459 7.280628 4.140700 5.375451 5.928418 5.359933 2.986689 4.642504 5.725213 3.981802 4.915456 5.313435 5.891869 5.066114 4.111160 4.008052 3.086850 2.451663 3.753405 2.574775 0.000000 3.433860 2.113219 4.696191 4.955669 5.919962 5.148100 6.093275 5.225722 6.243239 3.860627 2.174035 3.382306 1.106924 6.655139 2.670937 7.254680 4.488309 6.010680 6.803422 6.216761 4.296390 5.706593 7.117408 5.442361 4.699362 5.373172 7.155612 6.617495 4.900873 4.086765 2.454461 2.495112 4.207955 3.753312 1.803686 0.000000 4.369969 6.984715 3.025671 3.666200 2.909307 4.900107 4.354073 2.231353 4.874285 4.790526 5.257233 6.323928 6.685444 1.101020 8.441918 2.116294 4.223196 3.149927 2.283237 3.003021 5.589414 5.559533 4.725304 5.086389 3.112851 2.535307 4.612677 5.961181 4.562713 4.676540 5.174977 5.386442 6.836398 6.696746 7.059788 7.408630 0.000000 4.902813 2.119293 6.374887 6.980136 7.291851 7.028346 7.334274 6.895033 7.807337 4.598697 4.101503 3.409238 2.698612 8.402677 1.105111 9.185055 6.720856 8.051942 8.317677 7.291349 6.075114 7.718007 8.186942 6.441895 6.535972 6.698495 8.823663 8.031633 5.500400 4.744451 4.240053 4.763922 3.667694 3.786702 3.119770 2.434360 9.006453 0.000000 4.583643 2.176832 6.079083 6.675930 6.683043 6.396374 6.393001 6.946085 6.906583 4.232039 4.232881 2.796641 2.798342 8.426458 1.120385 9.367616 6.662504 7.759978 7.763910 6.691506 5.381869 7.133279 7.125670 5.375654 6.838060 6.773565 7.987709 6.944752 4.888421 4.752133 4.753602 4.890019 3.101668 2.643238 2.644758 3.104228 8.869467 1.800088 0.000000 4.902735 2.119147 6.375662 7.290837 6.976885 7.338042 7.007362 6.902928 7.796597 4.101329 4.598567 2.698632 3.409587 8.395863 1.105135 9.370317 7.278920 8.315043 8.054868 6.733512 6.450909 8.197595 7.686667 6.047796 6.790443 6.472000 8.813141 8.017719 4.763523 4.238503 4.744651 5.500705 2.434339 3.120999 3.787294 3.667502 8.811504 1.788333 1.800040 0.000000 5.931805 8.457033 4.589447 4.564290 4.987480 5.947346 6.290681 3.546685 6.319637 6.657847 6.340019 8.136652 7.877450 2.148131 9.924622 1.096169 4.652303 3.786235 4.286813 5.344249 6.740308 6.233175 6.786713 7.057189 3.753379 4.176954 5.881882 7.400790 6.704608 6.424809 6.077025 6.142060 8.761773 8.576017 8.315830 8.341027 2.458825 10.273951 10.418913 10.421025 0.000000 5.008494 7.246020 3.941192 3.826105 4.897425 5.331273 6.165613 2.820073 6.116956 5.874359 5.023332 7.215712 6.538670 2.146700 8.673000 1.097612 3.514346 3.400096 4.552988 5.348162 5.915383 5.611403 6.919021 6.711317 2.477008 3.611696 5.957290 7.178103 6.219705 5.589700 4.637135 4.739934 7.925921 7.737895 7.071367 6.832073 3.107250 8.873937 9.222829 9.251645 1.867829 0.000000 C14H26N2 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 0 196.16319999999996 AuxInfo=1/0/N:16,15,14,9,6,7,8,4,5,12,13,10,11,3,2,1/E:(5,6)(8,9)(10,11)(12,13)/CRV:1.3,3.3/rA:42NNCCCCCCCCCCCC3CC3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s5;s3;s6s7;s1;s1;s2s10;s2s11;s8;s2;s14;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7590500 0.3392693 0.2908477 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= 11026 NPrTT= 54370 LenC2= 10354 LenP2D= 33872. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 1.52D-03 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 208 209 209 209 209 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -657.276065478867 -657.377252699302 -0.101187220435 -657.611436443583 -0.234183744281 -657.612781165246 -0.001344721662 -657.617873062226 -0.005091896980 -657.618049205645 -0.000176143419 -657.618082562377 -0.000033356733 -657.618087106135 -0.000004543757 -657.618328531899 -0.000241425765 -657.618329015292 -0.000000483393 -657.618328991177 0.000000024115 -657.618329099001 -0.000000107824 -657.618329101797 -0.000000002796 -657.618329102430 -0.000000000633 -657.618329102529 -0.000000000098 -657.618329102508 0.000000000021 -657.618329103 16 6.540307715089e+02 -3.961222688457e+03 1.432197549365e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=259882393. IVT= 156370 IEndB= 156370 NGot= 402653184 MDV= 147602484 LenX= 147602484 LenY= 147557099 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= 22578 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= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 402652548 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=259738132. 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 9.30D-15 1.00D-09 XBig12= 1.96D+02 6.02D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 9.30D-15 1.00D-09 XBig12= 2.00D+01 1.33D+00. 126 vectors produced by pass 2 Test12= 9.30D-15 1.00D-09 XBig12= 7.84D-02 2.75D-02. 126 vectors produced by pass 3 Test12= 9.30D-15 1.00D-09 XBig12= 2.17D-05 4.42D-04. 51 vectors produced by pass 4 Test12= 9.30D-15 1.00D-09 XBig12= 1.13D-09 2.45D-06. 3 vectors produced by pass 5 Test12= 9.30D-15 1.00D-09 XBig12= 4.88D-14 1.69D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 558 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 163.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 194.127 10.466 150.933 -5.012 -7.206 144.810 284.175 19.651 242.915 -15.014 -19.059 254.722 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3299.800S 2017-11-20T18:01:51.000+01:00 -13.98232 -13.97899 -9.93105 -9.91103 -9.91070 -9.90961 -9.90912 -9.90577 -9.90031 -9.88826 -9.88585 -9.88338 -9.87967 -9.87940 -9.87883 -9.87727 -0.85024 -0.81497 -0.73889 -0.70724 -0.68406 -0.66719 -0.65689 -0.63221 -0.60082 -0.57098 -0.56804 -0.53468 -0.51868 -0.49633 -0.49181 -0.46574 -0.43304 -0.41759 -0.40918 -0.40739 -0.40516 -0.39886 -0.38981 -0.38138 -0.36943 -0.36741 -0.36393 -0.34715 -0.34004 -0.32805 -0.32285 -0.32171 -0.32085 -0.31650 -0.30373 -0.29947 -0.29313 -0.28670 -0.28067 -0.27757 -0.26499 -0.25607 -0.24365 -0.21970 -0.15831 -0.15225 -0.02022 0.07231 0.07848 0.09343 0.09510 0.09963 0.10216 0.11226 0.11391 0.11979 0.12187 0.12752 0.13121 0.13812 0.14038 0.14740 0.14864 0.15350 0.15576 0.15925 0.16441 0.17523 0.17770 0.17960 0.18571 0.18955 0.19145 0.19671 0.19743 0.20350 0.20672 0.21127 0.21418 0.21859 0.22610 0.23108 0.23564 0.24338 0.24838 0.25565 0.25967 0.26894 0.27356 0.27954 0.28770 0.29321 0.30071 0.30336 0.31286 0.32003 0.33154 0.34039 0.34944 0.35935 0.36086 0.36463 0.37276 0.38088 0.38305 0.39071 0.39308 0.39877 0.41198 0.42436 0.43420 0.44879 0.45650 0.46515 0.46914 0.47400 0.48507 0.50841 0.51578 0.52236 0.53318 0.55135 0.55566 0.57287 0.58983 0.59852 0.60833 0.61203 0.65252 0.67887 0.71599 0.72913 0.78950 0.80855 0.81697 0.83975 0.85404 0.87884 0.88926 0.91021 0.92846 0.93079 0.93437 0.95451 0.96781 0.97733 1.00072 1.01759 1.02103 1.02850 1.03786 1.05623 1.07701 1.08116 1.10622 1.12310 1.12469 1.14779 1.15133 1.16385 1.16735 1.17237 1.17767 1.19907 1.22120 1.23995 1.24367 1.24773 1.26533 1.27002 1.29064 1.30191 1.33044 1.38739 1.42439 1.44074 1.48997 1.53502 1.54294 1.60769 22.42059 22.49416 22.52912 22.58903 22.59173 22.61578 22.63333 22.65305 22.67186 22.69127 22.69415 22.70304 22.71435 22.71528 31.53764 31.58833 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 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 -0.171873 -0.054276 0.510640 -0.520498 -0.541446 -0.385361 -0.389160 -0.557408 -0.394761 -0.368065 -0.367366 -0.396248 -0.397704 -0.028443 -0.614951 -0.614347 0.192985 0.225156 0.215414 0.199514 0.216034 0.183887 0.183910 0.218343 0.213552 0.212831 0.185761 0.196881 0.208239 0.191565 0.192628 0.207675 0.203402 0.181376 0.181371 0.203611 0.220729 0.221710 0.186224 0.221669 0.211951 0.214850 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 N N C C C C C C C C C C C C C C -0.171873 -0.054276 0.510640 -0.102357 -0.126519 0.014561 0.013094 -0.131025 -0.012119 0.031738 0.032936 -0.011469 -0.012723 0.192286 0.014651 -0.187546 0.00000 1.64301334e-01 2.14246478e-01 -3.17609082e-02 1.94127103e+02 1.04660061e+01 1.50932741e+02 -5.01182268e+00 -7.20558261e+00 1.44810365e+02 -29.0489 -9.5205 -6.2333 -0.0001 0.0006 0.0007 31.0629 41.6571 48.2665 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 30.4869 41.0065 48.1576 71.8791 120.8102 148.9772 156.0186 203.7477 223.7149 227.4209 253.5639 267.5449 278.3352 294.9341 339.4643 354.0010 373.7919 383.0094 401.9264 416.5192 475.1161 482.5312 491.7180 498.4190 535.2098 578.0787 663.1875 703.4287 757.9009 778.1130 780.6391 840.4418 847.7758 850.1823 874.6080 910.6540 927.2025 933.5025 939.3477 952.6736 954.4972 974.1840 1001.5914 1010.6317 1040.8503 1044.5664 1048.0230 1069.1874 1071.7646 1080.1132 1092.9578 1094.1919 1105.9290 1129.6006 1133.9005 1147.4703 1154.0255 1156.9256 1187.9542 1195.8250 1223.6653 1244.4583 1258.4981 1264.0285 1278.2742 1285.3926 1287.3250 1295.1311 1307.4292 1311.2853 1322.6288 1336.0909 1339.6451 1344.0142 1346.1498 1351.8421 1355.7641 1370.1894 1373.5903 1423.0989 1427.7276 1450.3884 1451.6455 1452.9246 1453.2663 1457.5483 1461.3257 1464.0939 1467.3897 1472.4120 1478.8975 1481.2265 1496.1890 1648.8118 2836.7887 2841.5462 2859.2424 2871.0287 2879.5910 2955.6096 2958.5908 2977.6718 2979.5865 2985.8636 2990.8207 3015.1779 3018.3328 3022.1134 3022.3313 3023.2658 3027.6226 3032.8941 3042.6786 3051.6717 3067.8233 3070.7211 3073.6245 3077.4613 3090.9251 3190.5077 2.6750 2.8367 3.1861 3.1551 3.0320 2.6911 2.7571 1.9988 2.6368 1.3236 2.3638 2.3292 2.0962 1.8869 2.3078 2.5043 2.3223 2.1248 2.1669 2.3042 2.2070 2.7774 2.4876 2.9360 1.5934 2.3884 2.1330 2.3314 3.5661 2.2627 1.5060 2.7356 1.8230 1.5923 1.6370 1.6057 1.8289 1.3763 1.6372 2.3592 2.0795 2.5687 1.1581 2.3832 1.9149 1.7386 1.6138 2.3786 1.7135 2.1578 1.5672 1.7541 1.2869 1.7408 2.8121 2.6926 2.4274 1.9249 1.4579 1.3053 1.8837 1.3017 1.3758 1.3337 1.3762 1.6449 1.3253 1.5172 1.3619 1.3914 1.4409 1.2913 1.3661 1.3956 1.3899 1.4236 1.4432 1.4576 1.3619 1.1699 1.1694 1.0816 1.0849 1.0850 1.1065 1.0780 1.0815 1.0884 1.0940 1.1030 1.0793 1.0547 1.0863 4.5460 1.0704 1.0645 1.0616 1.0711 1.0692 1.0605 1.0625 1.0597 1.0612 1.0615 1.0632 1.0726 1.0879 1.0977 1.0919 1.0946 1.0990 1.0998 1.1020 1.1015 1.0860 1.0876 1.1009 1.0671 1.0852 1.1144 0.0015 0.0028 0.0044 0.0096 0.0261 0.0352 0.0395 0.0489 0.0778 0.0403 0.0895 0.0982 0.0957 0.0967 0.1567 0.1849 0.1912 0.1836 0.2062 0.2355 0.2935 0.3810 0.3544 0.4297 0.2689 0.4703 0.5527 0.6797 1.2069 0.8072 0.5407 1.1385 0.7720 0.6781 0.7378 0.7845 0.9264 0.7066 0.8511 1.2615 1.1162 1.4363 0.6845 1.4342 1.2223 1.1177 1.0443 1.6021 1.1597 1.4832 1.1030 1.2373 0.9273 1.3087 2.1302 2.0889 1.9047 1.5180 1.2122 1.0997 1.6618 1.1878 1.2838 1.2555 1.3248 1.6012 1.2940 1.4994 1.3716 1.4096 1.4851 1.3582 1.4445 1.4853 1.4840 1.5328 1.5630 1.6123 1.5140 1.3959 1.4044 1.3405 1.3470 1.3495 1.3769 1.3493 1.3607 1.3746 1.3879 1.4089 1.3908 1.3634 1.4327 7.2815 5.0754 5.0642 5.1136 5.2020 5.2235 5.4583 5.4796 5.5360 5.5510 5.5761 5.6032 5.7453 5.8393 5.9069 5.8763 5.8945 5.9354 5.9602 6.0109 6.0440 6.0220 6.0423 6.1277 5.9544 6.1088 6.6834 0.0296 0.0012 0.4305 0.0048 1.0902 0.3368 0.4572 0.0841 0.8736 0.0130 0.2928 0.0760 2.6611 1.6761 14.9170 0.0986 0.2289 2.3518 0.1250 0.2390 4.2870 0.0617 5.8356 0.3520 4.1447 3.4454 1.0424 17.5355 9.5789 6.2920 1.2538 5.5404 2.4751 0.4552 0.5156 4.0996 6.1579 66.0006 16.7103 14.9423 13.6485 52.2494 11.7675 20.8846 3.5377 2.1679 2.2883 14.2881 8.7998 11.7380 11.1282 13.9672 0.6360 2.5294 12.4868 23.3736 42.2244 15.1943 4.3252 1.6656 6.6138 1.0510 1.3662 4.5652 11.5534 21.2665 10.0427 14.4045 24.0776 0.2855 5.5698 0.2761 0.1111 1.5226 8.0882 2.0133 2.7604 1.3319 3.4899 3.5166 1.0660 2.5000 2.6673 3.2869 7.4218 28.1884 10.8712 4.9515 16.8350 12.8788 6.6499 12.2157 18.6864 33.1526 66.7984 40.8039 142.9006 17.1311 220.5324 29.9878 35.6948 17.1639 48.2305 73.5483 14.3817 44.7363 53.8260 3.5996 108.5435 19.7785 65.3281 7.5347 2.0258 128.0149 51.9976 11.8674 37.1283 28.8814 11.6792 31.1615 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 0.00 0.03 -0.01 -0.01 -0.03 0.02 0.00 0.02 -0.02 -0.03 -0.02 -0.02 0.02 0.06 0.00 -0.03 -0.03 0.04 0.02 0.05 0.06 0.00 0.03 -0.08 -0.01 0.01 0.06 -0.02 -0.13 0.02 0.00 0.17 0.07 -0.01 -0.15 -0.05 0.01 0.15 -0.01 0.00 0.02 -0.01 0.00 -0.06 -0.03 0.06 -0.11 -0.04 -0.06 -0.05 -0.04 -0.02 -0.01 -0.05 0.02 0.06 -0.03 0.04 0.10 -0.01 -0.03 -0.03 0.07 -0.05 -0.06 0.04 0.04 0.08 0.07 0.02 0.04 0.08 0.06 -0.02 -0.13 -0.05 0.08 -0.12 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