Gaussian 09 GINC-KIMIK2028 CBGUSER 000249992 EM64L-G09RevD.01 2-Feb-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 230.1579999999999 0 1 AuxInfo=1/0/N:17,18,11,8,7,12,14,9,13,10,6,15,16,4,5,3,2,1/E:(1,2)/CRV:6.3,7.3,9.3,10.3,12.3,13.3,14.2,17.1/rA:37OO1NN2NCCCCC3CC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s6;s7;s3s8;s6;s3;s10;s4s10;s12;s1s4s14;s1s2s5;s5;s5;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;s13;s14;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9338.inp" -scrdir="/scratch/" chk=000249992.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000249992 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 16 16 14 14 14 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 15.9949146 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 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 0 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 13 14 14 17 17 17 18 18 18 15 16 16 6 9 11 13 15 16 17 18 7 10 19 8 20 21 9 22 23 24 25 12 13 26 27 28 14 29 30 15 31 32 33 34 35 36 37 1.3834 1.4258 1.2045 1.5082 1.4999 1.4909 1.3586 1.3583 1.3932 1.4843 1.481 1.5564 1.5147 1.121 1.5356 1.1045 1.1009 1.5407 1.1033 1.1017 1.1042 1.1119 1.4053 1.41 1.1022 1.0996 1.1027 1.3944 1.095 1.0966 1.406 1.0857 1.1081 1.1034 1.1015 1.1028 1.1082 1.1018 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 6 6 9 13 16 16 17 3 3 3 7 7 10 6 6 6 8 8 20 7 7 7 9 9 22 3 3 3 8 8 24 6 6 12 3 3 3 26 26 27 10 10 14 4 4 10 12 12 15 1 1 4 1 1 2 5 5 5 32 32 33 5 5 5 35 35 36 1 3 3 3 4 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 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 16 9 11 11 15 17 18 18 7 10 19 10 19 19 8 20 21 20 21 21 9 22 23 22 23 23 8 24 25 24 25 25 12 13 13 26 27 28 27 28 28 14 29 29 10 30 30 15 31 31 4 14 14 2 5 5 32 33 34 33 34 34 35 36 37 36 37 37 119.5854 106.9032 111.8098 112.2388 116.5544 116.4395 120.4033 115.7117 107.9659 110.2318 110.4826 111.2155 109.4583 107.4979 106.4581 111.0095 110.9377 110.5703 111.6141 106.3227 105.0179 111.079 111.7427 111.0427 111.6203 106.4389 107.9454 112.3721 106.3905 112.3419 110.6406 107.0028 122.9089 118.6777 118.4106 108.7713 115.0165 108.9559 108.3763 106.8096 108.6054 120.1009 119.8638 120.0316 122.9822 115.4038 121.6135 116.8113 122.4429 120.7443 117.8092 116.8783 125.1354 122.0866 109.3857 128.5269 110.0868 108.9326 112.8053 107.5914 108.2893 108.9973 109.2374 109.6927 112.8842 107.827 109.0387 108.0303 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 15 15 9 9 9 11 11 11 6 6 6 11 11 11 6 6 6 9 9 9 15 15 13 13 17 17 18 18 16 16 16 18 18 18 16 16 16 17 17 17 3 3 3 10 10 10 19 19 19 3 3 7 7 19 19 6 6 6 20 20 20 21 21 21 7 7 7 22 22 22 23 23 23 6 6 13 13 6 6 12 12 10 10 29 29 12 12 31 31 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 12 12 12 12 14 14 14 14 15 15 16 16 6 6 6 6 6 6 9 9 9 9 9 9 11 11 11 11 11 11 13 13 15 15 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 4 14 2 5 7 10 19 7 10 19 8 24 25 8 24 25 26 27 28 26 27 28 10 30 1 14 1 2 1 2 32 33 34 32 33 34 35 36 37 35 36 37 8 20 21 8 20 21 8 20 21 12 13 12 13 12 13 9 22 23 9 22 23 9 22 23 3 24 25 3 24 25 3 24 25 14 29 14 29 4 30 4 30 15 31 15 31 1 4 1 4 40.9788 -143.6065 40.8217 -139.4897 11.0034 -110.6615 130.6702 -112.2031 126.1319 7.4637 -22.1043 -146.5343 96.6783 100.8358 -23.5942 -140.3817 -177.2589 61.0028 -61.1751 62.6111 -59.1272 178.695 -0.8498 179.3812 175.76 0.7622 -156.8865 22.7762 -8.286 171.3767 -29.4902 -147.2419 91.5899 -179.5738 62.6746 -58.4937 156.5526 38.5643 -81.9599 -54.6303 -172.6186 66.8571 4.1056 -116.2864 125.7253 125.1599 4.7679 -113.2205 -116.2061 123.4019 5.4136 5.5616 -173.8178 -114.1545 66.4661 126.0402 -53.3393 -17.0673 103.0539 -138.2452 103.6075 -136.2713 -17.5705 -138.2555 -18.1343 100.5666 24.4151 148.8632 -91.622 -95.7302 28.7179 148.2327 145.6733 -89.8786 29.6362 -179.2662 0.0426 0.1148 179.4236 179.8487 -0.3963 0.441 -179.804 -0.2074 179.3475 -179.515 0.0398 -175.2856 -0.2459 5.1515 -179.8087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 207 222 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 37 37 37 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= 10731 NPrTT= 54391 LenC2= 9135 LenP2D= 29311. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 1.16D-03 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Using GEDIIS/GDIIS optimizer. local minimum Step number 37 out of a maximum of 207 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00006 0.00132 0.00148 0.00300 0.00459 0.00514 0.00734 0.00945 0.01406 0.01472 0.01707 0.01820 0.02044 0.02071 0.02097 0.02117 0.02220 0.02399 0.02443 0.02845 0.03332 0.04439 0.04684 0.05084 0.05402 0.05593 0.05915 0.06320 0.06584 0.06854 0.07003 0.07083 0.07157 0.07252 0.07312 0.07334 0.07379 0.07552 0.08627 0.09331 0.10691 0.12636 0.15358 0.15623 0.15816 0.15901 0.15974 0.16006 0.16018 0.16048 0.16077 0.16167 0.16222 0.16417 0.16634 0.19270 0.20652 0.22381 0.23390 0.23729 0.24185 0.24726 0.24958 0.25035 0.25564 0.25624 0.26169 0.27736 0.28784 0.30856 0.31330 0.31936 0.32277 0.32515 0.32803 0.33042 0.33234 0.33251 0.33320 0.33348 0.33398 0.33441 0.33456 0.33489 0.33500 0.33561 0.33725 0.33817 0.34076 0.34232 0.34596 0.35255 0.35343 0.36487 0.40701 0.40939 0.42247 0.43225 0.44555 0.46081 0.48002 0.51836 0.52664 0.53708 0.91824 RFO step: Lambda=-7.74929822D-09. 1 2 3 0.00287158 0.00000853 0.00000000 0.00000617 0.00000039 0.00000039 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 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 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 2.67370 2.72661 2.36570 2.81583 2.80387 2.78345 2.57947 2.54776 2.60175 2.78073 2.77846 2.95307 2.86971 2.12176 2.95517 2.08504 2.08550 2.93086 2.08571 2.08453 2.11785 2.08761 2.68403 2.67254 2.08707 2.11532 2.08551 2.66036 2.06959 2.07332 2.67051 2.06485 2.07874 2.09162 2.09203 2.09232 2.07351 2.09344 2.05265 1.84098 2.00813 1.99651 2.04384 2.06701 2.17492 2.04126 1.79178 1.96703 1.93222 1.98718 1.89497 1.88888 1.83625 1.91248 1.93376 1.93342 1.97048 1.87757 1.82670 1.95974 1.92485 1.94127 1.93286 1.87916 1.81720 1.94216 1.92851 1.92117 1.97639 1.87928 2.11546 2.11923 2.04813 1.91321 1.97049 1.92047 1.88624 1.88479 1.88636 2.09053 2.07499 2.11720 2.16088 2.01829 2.10401 2.05119 2.13854 2.09341 2.05530 2.05465 2.17160 2.14422 1.92352 2.21368 1.90102 1.92661 1.92843 1.90335 1.90817 1.89604 1.91846 1.91635 1.93007 1.90488 1.89142 1.90226 0.95212 -2.24821 0.48438 -2.71709 -0.72721 -2.87241 1.29245 -2.94466 1.19332 -0.92500 0.71524 -1.35368 2.84270 2.93973 0.87081 -1.21600 -3.10286 1.07653 -1.03254 1.04442 -1.05937 3.11474 -0.02136 3.12284 3.08979 0.01125 -3.03758 0.04116 0.10556 -3.09888 0.00256 -2.08670 2.09886 -3.14047 1.05346 -1.04417 2.17257 0.07686 -2.02293 -0.96750 -3.06320 1.12019 0.45087 -1.62839 2.58572 2.58248 0.50321 -1.56586 -1.59547 2.60845 0.53938 0.72733 -2.44446 -1.30443 1.80696 2.87010 -0.30169 -0.03221 2.07572 -2.11171 2.03302 -2.14223 -0.04648 -2.14315 -0.03522 2.06053 -0.40232 1.68092 -2.49777 -2.52246 -0.43922 1.66528 1.67177 -2.52817 -0.42368 3.11584 -0.05805 0.00325 3.11255 -3.09816 0.04070 0.01436 -3.12997 -0.01229 3.11917 -3.12079 0.01068 -3.07338 0.00519 0.07807 -3.12655 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -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 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00002 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 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 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 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0.00023 0.00045 -0.00040 0.00012 -0.00025 -0.00013 -0.00015 0.00021 -0.00008 0.00035 -0.00051 0.00016 -0.00050 0.00019 0.00007 0.00013 0.00001 0.00009 0.00004 -0.00003 -0.00001 0.00004 0.00000 -0.00005 0.00005 0.00000 -0.00003 0.00000 -0.00003 0.00004 0.00001 -0.00001 0.00000 0.00002 -0.00003 0.00001 -0.00001 0.00004 -0.00003 -0.00004 -0.00002 0.00007 -0.00002 -0.00011 0.00011 0.00008 -0.00008 0.00001 -0.00009 -0.00001 0.00008 0.00002 0.00002 -0.00002 0.00021 0.00014 -0.00016 -0.00002 0.00186 0.00157 0.00184 0.00173 0.00144 0.00171 0.00203 0.00207 0.00178 0.00189 0.00192 0.00164 -0.00011 -0.00020 -0.00012 -0.00013 -0.00021 -0.00013 -0.00003 -0.00005 -0.00005 0.00002 0.00020 0.00035 -0.00076 -0.00062 -0.00200 -0.00203 -0.00204 -0.00111 -0.00114 -0.00115 0.00168 0.00171 0.00170 0.00073 0.00076 0.00075 -0.00494 -0.00543 -0.00532 -0.00466 -0.00516 -0.00504 -0.00491 -0.00541 -0.00529 -0.00118 -0.00129 -0.00182 -0.00192 -0.00151 -0.00161 0.00607 0.00652 0.00680 0.00681 0.00725 0.00753 0.00656 0.00700 0.00728 -0.00501 -0.00500 -0.00478 -0.00536 -0.00535 -0.00513 -0.00545 -0.00544 -0.00522 -0.00012 -0.00002 -0.00002 0.00008 0.00013 0.00015 0.00003 0.00006 0.00001 0.00000 -0.00009 -0.00009 0.00006 -0.00001 0.00007 0.00000 2.67368 2.72677 2.36568 2.81584 2.80377 2.78345 2.57944 2.54779 2.60171 2.78075 2.77847 2.95351 2.86973 2.12175 2.95521 2.08501 2.08550 2.93048 2.08571 2.08454 2.11788 2.08761 2.68403 2.67255 2.08707 2.11531 2.08551 2.66037 2.06958 2.07332 2.67050 2.06485 2.07875 2.09159 2.09205 2.09230 2.07351 2.09345 2.05259 1.84100 2.00789 1.99672 2.04385 2.06700 2.17490 2.04129 1.79231 1.96697 1.93203 1.98717 1.89478 1.88880 1.83648 1.91293 1.93336 1.93353 1.97024 1.87744 1.82655 1.95995 1.92476 1.94162 1.93236 1.87932 1.81670 1.94235 1.92858 1.92131 1.97639 1.87937 2.11550 2.11920 2.04812 1.91324 1.97049 1.92042 1.88628 1.88480 1.88633 2.09053 2.07495 2.11724 2.16089 2.01828 2.10401 2.05121 2.13851 2.09342 2.05529 2.05469 2.17157 2.14418 1.92349 2.21375 1.90101 1.92649 1.92854 1.90343 1.90809 1.89605 1.91837 1.91634 1.93015 1.90490 1.89144 1.90224 0.95233 -2.24807 0.48422 -2.71711 -0.72535 -2.87085 1.29429 -2.94293 1.19476 -0.92329 0.71727 -1.35162 2.84448 2.94162 0.87273 -1.21436 -3.10298 1.07634 -1.03266 1.04429 -1.05959 3.11460 -0.02140 3.12278 3.08975 0.01127 -3.03738 0.04151 0.10480 -3.09949 0.00055 -2.08873 2.09682 -3.14158 1.05232 -1.04532 2.17425 0.07857 -2.02124 -0.96677 -3.06244 1.12094 0.44594 -1.63383 2.58040 2.57782 0.49805 -1.57091 -1.60037 2.60305 0.53409 0.72614 -2.44575 -1.30625 1.80504 2.86859 -0.30330 -0.02613 2.08224 -2.10491 2.03983 -2.13498 -0.03895 -2.13659 -0.02822 2.06781 -0.40733 1.67592 -2.50255 -2.52782 -0.44457 1.66015 1.66632 -2.53361 -0.42890 3.11572 -0.05807 0.00323 3.11263 -3.09803 0.04086 0.01439 -3.12991 -0.01229 3.11918 -3.12088 0.01058 -3.07331 0.00519 0.07813 -3.12655 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000004 0.016103 0.002872 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -5.876670e-08 Optimization completed on the basis of negligible forces. -- 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 1 1 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 13 14 14 17 17 17 18 18 18 15 16 16 6 9 11 13 15 16 17 18 7 10 19 8 20 21 9 22 23 24 25 12 13 26 27 28 14 29 30 15 31 32 33 34 35 36 37 1.4149 1.4429 1.2519 1.4901 1.4837 1.4729 1.365 1.3482 1.3768 1.4715 1.4703 1.5627 1.5186 1.1228 1.5638 1.1034 1.1036 1.5509 1.1037 1.1031 1.1207 1.1047 1.4203 1.4142 1.1044 1.1194 1.1036 1.4078 1.0952 1.0972 1.4132 1.0927 1.1 1.1068 1.1071 1.1072 1.0973 1.1078 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 6 6 9 13 16 16 17 3 3 3 7 7 10 6 6 6 8 8 20 7 7 7 9 9 22 3 3 3 8 8 24 6 6 12 3 3 3 26 26 27 10 10 14 4 4 10 12 12 15 1 1 4 1 1 2 5 5 5 32 32 33 5 5 5 35 35 36 1 3 3 3 4 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 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 16 9 11 11 15 17 18 18 7 10 19 10 19 19 8 20 21 20 21 21 9 22 23 22 23 23 8 24 25 24 25 25 12 13 13 26 27 28 27 28 28 14 29 29 10 30 30 15 31 31 4 14 14 2 5 5 32 33 34 33 34 34 35 36 37 36 37 37 117.6082 105.4802 115.0575 114.3915 117.1031 118.431 124.6135 116.9555 102.6613 112.7024 110.7079 113.8572 108.574 108.2247 105.2093 109.577 110.7963 110.7767 112.9004 107.5767 104.6621 112.2846 110.2857 111.2266 110.745 107.6682 104.1176 111.2777 110.4955 110.0751 113.2386 107.6748 121.2067 121.4228 117.3491 109.6188 112.9009 110.035 108.0734 107.9908 108.0807 119.7785 118.8881 121.3068 123.8095 115.6396 120.5508 117.5248 122.5291 119.9435 117.76 117.7228 124.4234 122.8547 110.2094 126.8347 108.9207 110.3863 110.4907 109.0539 109.33 108.6352 109.9195 109.7989 110.585 109.1416 108.3704 108.9912 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 16 15 15 9 9 9 11 11 11 6 6 6 11 11 11 6 6 6 9 9 9 15 15 13 13 17 17 18 18 16 16 16 18 18 18 16 16 16 17 17 17 3 3 3 10 10 10 19 19 19 3 3 7 7 19 19 6 6 6 20 20 20 21 21 21 7 7 7 22 22 22 23 23 23 6 6 13 13 6 6 12 12 10 10 29 29 12 12 31 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 12 12 12 12 14 14 14 15 15 16 16 6 6 6 6 6 6 9 9 9 9 9 9 11 11 11 11 11 11 13 13 15 15 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 4 14 2 5 7 10 19 7 10 19 8 24 25 8 24 25 26 27 28 26 27 28 10 30 1 14 1 2 1 2 32 33 34 32 33 34 35 36 37 35 36 37 8 20 21 8 20 21 8 20 21 12 13 12 13 12 13 9 22 23 9 22 23 9 22 23 3 24 25 3 24 25 3 24 25 14 29 14 29 4 30 4 30 15 31 15 31 1 4 1 54.5526 -128.8132 27.7531 -155.6777 -41.666 -164.5772 74.0519 -168.7166 68.3722 -52.9987 40.9803 -77.5603 162.8747 168.4341 49.8936 -69.6715 -177.7808 61.6808 -59.1603 59.8407 -60.6976 178.4612 -1.224 178.9255 177.0322 0.6444 -174.0404 2.3584 6.0484 -177.5527 0.1466 -119.5594 120.2556 -179.9354 60.3586 -59.8264 124.479 4.4036 -115.9055 -55.4334 -175.5087 64.1822 25.8332 -93.3 148.1508 147.9652 28.832 -89.7173 -91.4134 149.4534 30.9042 41.6728 -140.0573 -74.7385 103.5314 164.4445 -17.2855 -1.8453 118.9302 -120.9923 116.4837 -122.7408 -2.6633 -122.7932 -2.0177 118.0598 -23.0515 96.3095 -143.1119 -144.5263 -25.1653 95.4133 95.7854 -144.8536 -24.275 178.5242 -3.326 0.1863 178.3361 -177.5114 2.3321 0.8227 -179.3338 -0.7043 178.7156 -178.8082 0.6116 -176.0915 0.2975 4.4729 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 230.1579999999999 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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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 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 1.13224 0.85943 0.93756 0.88931 0.98966 1.25810 1.22547 0.17441 0.44076 0.41831 1.13244 0.85923 0.97354 0.82817 1.24598 1.06583 1.10508 0.40854 0.21976 0.35950 1.15952 0.83074 0.83822 0.78491 0.99041 0.89662 1.08874 0.21245 0.05404 0.29722 1.15972 0.83035 0.88538 0.73663 1.04617 0.85356 1.03929 0.07235 0.29030 0.08339 1.15925 0.83110 0.82779 0.68723 0.94819 0.96063 1.15082 0.10065 0.09184 0.37257 1.17437 0.81394 0.72738 0.66033 0.85899 0.90767 0.82709 0.03924 0.12525 0.05006 1.17430 0.81418 0.72723 0.62313 0.88885 0.86712 0.90997 0.13281 0.12570 0.19973 1.17429 0.81423 0.72713 0.60565 0.89038 0.91468 0.86261 0.15982 0.21669 0.09819 1.17437 0.81420 0.73498 0.62173 0.90045 0.81922 0.90279 0.20076 0.10529 0.13785 1.17437 0.81389 0.75873 0.38613 0.91105 0.77043 0.92038 -0.18215 0.23089 -0.22595 1.17430 0.81428 0.73584 0.69210 0.89691 0.83765 0.94171 0.20079 0.14114 0.22659 1.17440 0.81398 0.75711 0.53846 0.94085 0.73152 0.94295 0.03738 0.21641 0.14275 1.17437 0.81407 0.76008 0.54244 0.86788 0.76913 0.96354 0.18151 0.22394 0.21493 1.17432 0.81409 0.75223 0.50957 0.92379 0.78214 0.93714 0.02249 0.24662 0.17371 1.17439 0.81411 0.78056 0.27695 0.79001 0.82567 0.91783 -0.01727 0.18999 0.08609 1.17446 0.81427 0.79707 0.14633 0.83319 0.86448 0.79490 0.08706 0.08010 0.15276 1.17426 0.81438 0.73318 0.69739 0.79772 0.94225 0.94554 0.09910 0.20294 0.20695 1.17426 0.81440 0.73482 0.69284 0.97649 0.79797 0.90898 0.21924 0.10943 0.17583 0.51098 0.26702 0.51439 0.24910 0.51722 0.25110 0.51688 0.25855 0.51495 0.25737 0.51613 0.26388 0.51583 0.26152 0.51502 0.25774 0.51766 0.27847 0.51438 0.24652 0.50868 0.20359 0.51780 0.23340 0.51432 0.22781 0.50376 0.22484 0.51236 0.25764 0.51279 0.26242 0.51266 0.26714 0.50448 0.22757 0.51320 0.26097 2.0226 2.6715 0.8430 3.4552 -75.8661 -110.3446 -105.1658 -10.5975 -6.1500 0.1334 21.2594 -13.2191 -8.0403 -10.5975 -6.1500 0.1334 -78.8190 64.5909 -21.8919 19.0788 46.2771 -4.5140 8.7044 15.2311 -7.2685 3.9036 -6995.6462 -720.8712 -566.3739 -70.4968 3.9196 14.9410 19.4106 -44.0225 24.5193 -1495.2990 -1461.7341 -226.1202 4.5726 -11.4344 23.5434 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 230.1579999999999 AuxInfo=1/0/N:17,18,11,8,7,12,14,9,13,10,6,15,16,4,5,3,2,1/E:(1,2)/CRV:6.3,7.3,9.3,10.3,12.3,13.3,14.2,17.1/rA:37OO1NN2NCCCCC3CC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s6;s7;s3s8;s6;s3;s10;s4s10;s12;s1s4s14;s1s2s5;s5;s5;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;s13;s14;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.368311 0.000000 6.468173 7.004464 0.000000 2.365686 3.099464 4.881667 0.000000 2.312980 2.351450 8.564320 4.026081 0.000000 5.696700 6.401295 1.490073 3.833591 7.748681 0.000000 6.453617 7.558661 2.383926 4.735144 8.586165 1.562695 0.000000 7.804318 8.792414 2.393639 6.142761 9.981313 2.483895 1.563810 0.000000 7.830332 8.445830 1.483744 6.146306 9.949099 2.366857 2.465511 1.550943 0.000000 4.179845 5.007235 2.504604 2.451861 6.258238 1.518583 2.582197 3.801676 3.739129 0.000000 6.628409 6.669361 1.472936 5.092183 8.534397 2.499792 3.758893 3.757365 2.485175 3.107248 0.000000 3.695436 4.836382 2.979462 2.829211 5.948247 2.560960 3.307025 4.347681 4.286020 1.420330 3.544088 0.000000 3.604827 4.211706 3.728848 1.364995 5.384178 2.558425 3.556170 4.919283 4.898346 1.414246 4.057877 2.421375 0.000000 2.420568 3.846580 4.343506 2.443125 4.697385 3.847066 4.571201 5.717880 5.687832 2.446505 4.692858 1.407802 2.769447 0.000000 1.414861 2.838979 5.081642 1.348219 3.580466 4.284093 5.105088 6.435494 6.431706 2.766399 5.310895 2.412004 2.314687 1.413173 0.000000 1.442861 1.251876 7.267899 2.939536 1.376785 6.530768 7.481971 8.816019 8.678941 5.045970 7.175805 4.749472 4.244488 3.566125 2.444542 0.000000 3.691615 2.843304 9.657687 5.156029 1.471496 8.885806 9.836387 11.209759 11.066765 7.429885 9.461408 7.196426 6.476183 5.984098 4.860473 2.447434 0.000000 2.717589 3.696908 9.119714 4.575152 1.470300 8.210364 8.810193 10.257913 10.433785 6.725734 9.304591 6.337134 5.914995 5.056931 4.044959 2.521321 2.507697 0.000000 6.128567 6.551063 2.159664 3.994369 7.989639 1.122786 2.195548 2.986777 2.745000 2.152494 2.738863 3.449446 2.632991 4.590702 4.741707 6.786322 9.023931 8.535388 0.000000 6.016638 7.415776 2.910577 4.630641 8.225844 2.194283 1.103354 2.210657 3.195005 2.639153 4.306178 2.932769 3.675792 4.080407 4.755567 7.187845 9.556140 8.312349 3.059979 0.000000 6.735868 7.850584 3.306024 4.857592 8.741375 2.210106 1.103600 2.237538 3.260261 3.094750 4.556695 4.032403 3.683127 5.152749 5.437491 7.721794 9.974655 8.900718 2.378856 1.780660 0.000000 8.662236 9.619991 3.299652 6.862447 10.782756 3.245008 2.229955 1.103711 2.205251 4.636415 4.532480 5.340509 5.590220 6.688574 7.292966 9.645624 11.996074 11.036100 3.437016 2.980173 2.412062 0.000000 8.080364 9.252838 2.956407 6.673782 10.332791 3.240840 2.204185 1.103086 2.198681 4.332887 4.341502 4.554047 5.562813 5.879169 6.769818 9.195435 11.618726 10.518807 3.948808 2.338136 2.955936 1.781572 0.000000 8.386862 8.789551 2.159714 6.500253 10.393609 2.782495 3.030277 2.203336 1.120717 4.239710 2.707168 5.033153 5.182768 6.402908 6.974615 9.115893 11.434708 10.953923 2.696077 3.965261 3.535848 2.378966 3.059387 0.000000 8.492142 9.094151 2.137689 6.988177 10.646541 3.334378 3.384201 2.231114 1.104717 4.560940 2.837322 4.852887 5.808158 6.231501 7.126789 9.355242 11.760976 11.144088 3.800318 3.918801 4.248793 2.825063 2.416228 1.796719 0.000000 7.402863 7.409331 2.117006 6.065827 9.318920 3.440287 4.492280 4.171512 2.744112 4.066003 1.104432 4.247816 5.100864 5.366318 6.137680 7.951031 10.223565 10.105444 3.762968 4.970997 5.376969 4.942060 4.575554 3.018656 2.647840 0.000000 7.140751 6.952460 2.169274 5.365131 8.898310 2.830971 4.120133 4.105276 2.807526 3.586100 1.119377 4.333148 4.254336 5.433970 5.823777 7.551485 9.735343 9.736992 2.603456 4.867877 4.709823 4.660906 4.880924 2.560593 3.293950 1.799957 0.000000 5.751592 5.651386 2.121623 4.402633 7.581277 2.760981 4.184705 4.507381 3.431078 2.783439 1.103604 3.032664 3.584449 3.953333 4.511056 6.210093 8.464939 8.421608 3.065297 4.556593 4.964761 5.363662 5.033332 3.738558 3.808378 1.786234 1.799373 0.000000 4.600915 5.745898 2.692476 3.924107 6.871471 2.758027 3.276567 3.976687 3.871824 2.172484 3.388962 1.095177 3.414817 2.187148 3.421633 5.683566 8.120199 7.217752 3.805467 2.817066 4.203482 5.050799 3.970784 4.781332 4.228975 3.855260 4.353307 3.062514 0.000000 4.453030 4.773862 4.062294 2.088781 5.959213 2.786210 3.737275 5.055885 5.037942 2.186603 4.332069 3.428675 1.097151 3.865802 3.288554 4.899202 6.929429 6.519545 2.406768 4.104088 3.604806 5.540238 5.856257 5.095226 6.040248 5.429671 4.249805 4.018739 4.339324 0.000000 2.635918 4.166182 5.047392 3.411945 4.787556 4.754257 5.370537 6.397513 6.362729 3.454478 5.364325 2.197766 3.860566 1.092671 2.175428 3.789264 6.065415 5.046227 5.581826 4.750776 6.028322 7.417300 6.400161 7.169664 6.766024 5.877156 6.210572 4.599319 2.564500 4.956032 0.000000 3.907845 2.356613 9.347168 5.084537 2.103592 8.667448 9.756822 11.063323 10.775413 7.262017 8.993628 7.092385 6.316289 5.970135 4.876089 2.489500 1.100024 3.428019 8.743268 9.573126 9.939505 11.853865 11.525589 11.082741 11.446260 9.723603 9.207226 7.971593 8.006121 6.725829 6.113123 0.000000 4.344538 3.588145 10.226742 5.531511 2.127230 9.337390 10.238951 11.666294 11.590812 7.921434 10.072909 7.837218 6.835361 6.686800 5.448251 3.177198 1.106838 2.795950 9.381797 9.997814 10.262618 12.383751 12.128802 11.897236 12.352872 10.900378 10.263509 9.120910 8.817727 7.149050 6.873011 1.797248 0.000000 4.290145 3.616625 10.411235 6.045636 2.128702 9.712388 10.637995 11.987576 11.841668 8.228040 10.210044 7.843383 7.376557 6.551402 5.568078 3.182653 1.107055 2.793740 9.928518 10.285323 10.832183 12.817711 12.327149 12.269743 12.479985 10.908619 10.555085 9.184560 8.695717 7.909387 6.458793 1.800506 1.798262 0.000000 3.557146 4.342277 9.760944 5.033251 2.120604 8.736871 9.285934 10.785543 11.028277 7.300667 9.976104 7.078516 6.349501 5.884354 4.755819 3.258485 2.752752 1.107208 8.962009 8.833646 9.251729 11.489194 11.102007 11.483841 11.805260 10.838435 10.323473 9.130935 8.012491 6.804499 5.992075 3.747774 2.581972 3.118646 0.000000 2.218337 3.877393 8.400922 4.032023 2.111553 7.463887 7.936831 9.386319 9.663028 6.002073 8.727381 5.568684 5.299229 4.327619 3.417601 2.627273 3.432369 1.097255 7.865328 7.372001 8.031416 10.162241 9.596936 10.234388 10.371152 9.533545 9.214655 7.910844 6.420425 5.973135 4.334659 4.211564 3.760361 3.798049 1.796276 0.000000 3.398500 4.332883 9.838354 5.501917 2.129406 9.021958 9.601028 11.006487 11.171706 7.520362 10.009746 6.967460 6.829619 5.615678 4.790560 3.219573 2.827708 1.107802 9.425992 9.029964 9.760058 11.830717 11.187904 11.754252 11.816544 10.741176 10.514479 9.095359 7.756073 7.508309 5.397346 3.800514 3.235378 2.662325 1.796179 1.795083 0.000000 1.3665826 0.1531002 0.1473347 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= 209 209 209 209 209 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 10731 NPrTT= 54391 LenC2= 9112 LenP2D= 29149. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 1.16D-03 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 37 MxSgA2= 37. 1 Closed 1 0 1 -820.037528798881 -820.146047327816 -0.108518528935 -820.229902152539 -0.083854824723 -819.703768667948 0.526133484591 -820.340731883561 -0.636963215613 -820.384856833015 -0.044124949454 -820.387396760637 -0.002539927622 -820.387473598845 -0.000076838208 -820.387498013517 -0.000024414672 -820.387416729116 0.000081284401 -820.387417169728 -0.000000440612 -820.387417012170 0.000000157558 -820.387417369658 -0.000000357488 -820.387417375311 -0.000000005653 -820.387417375611 -0.000000000300 -820.387417375671 -0.000000000059 -820.387417375692 -0.000000000022 -820.387417376 17 8.168797441970e+02 -4.518696929090e+03 1.578623110803e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339688. IVT= 163812 IEndB= 163812 NGot= 939524096 MDV= 654436029 LenX= 654436029 LenY= 654388064 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.95735765e-01 1.05105325e+00 3.31643805e-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 8 8 7 7 7 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 -0.007300924 0.009608603 0.009749473 -0.000428598 -0.062990882 -0.021946389 0.015750525 -0.006694597 -0.014476506 -0.004612711 0.000306732 0.005739750 -0.007096333 -0.007286749 0.016215496 -0.000645811 -0.006804465 0.006889131 -0.002964518 0.006628405 -0.008278585 0.009181546 0.004154948 -0.002359087 -0.009162358 0.005048908 0.012614410 0.002074890 -0.003700728 -0.007977675 -0.008898454 -0.001691683 0.011222714 0.008713250 0.000364262 0.009105822 -0.005112197 0.000070194 0.000685540 -0.005037158 0.000011865 -0.003432262 0.007494031 -0.000073226 -0.007045041 -0.008155300 0.057878432 0.008643390 0.004382998 -0.000608226 -0.013786907 0.008694748 0.005737036 -0.008552773 0.002241691 0.004298623 0.006684068 -0.000885948 -0.001341542 0.001133848 0.000870285 -0.000187893 -0.002121376 0.001354628 -0.002097402 -0.000357606 0.000217168 0.001773027 0.000599465 -0.001158135 -0.003513933 0.000365597 0.003053222 0.002551595 -0.002218350 0.001421625 -0.000195854 0.001019940 0.005720339 0.001256496 -0.008201966 -0.000306544 -0.001066309 -0.001023996 0.002361930 -0.001416220 -0.003614243 0.000921905 -0.000345161 -0.000076304 -0.002671098 0.000179141 0.003731586 0.002390789 0.003957137 0.002988092 -0.001080309 0.000891760 0.000529918 -0.000660709 0.000834226 0.005185498 -0.002294012 -0.000549923 -0.000815731 -0.005946510 -0.003009331 -0.000440710 -0.002427941 -0.001977268 0.003621769 0.062990882 0.010005007 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -820.406985316730 -820.406994578294 -0.000009261564 -820.406994559711 0.000000018583 -820.406994596838 -0.000000037127 -820.406994601371 -0.000000004533 -820.406994602533 -0.000000001162 -820.406994602648 -0.000000000115 -820.406994602688 -0.000000000040 -820.406994603 8 8.164568455131e+02 -4.501381628874e+03 1.570137523721e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339688. IVT= 163812 IEndB= 163812 NGot= 939524096 MDV= 654436029 LenX= 654436029 LenY= 654388064 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.797310 -18.735268 -14.037387 -13.999149 -13.990944 -10.037672 -9.991647 -9.935615 -9.934703 -9.927269 -9.925663 -9.918339 -9.918130 -9.918014 -9.916661 -9.907724 -9.897479 -9.896722 -1.004127 -0.930356 -0.868742 -0.857602 -0.849882 -0.739209 -0.710755 -0.702205 -0.662777 -0.654446 -0.635585 -0.607563 -0.582141 -0.571000 -0.523507 -0.522489 -0.504415 -0.479970 -0.457481 -0.450378 -0.433055 -0.427241 -0.423502 -0.409945 -0.401685 -0.392170 -0.379233 -0.377262 -0.374778 -0.364053 -0.359329 -0.352817 -0.350184 -0.344272 -0.342724 -0.331630 -0.327249 -0.319410 -0.314464 -0.304365 -0.297888 -0.281094 -0.265755 -0.254265 -0.227691 -0.212084 -0.209426 -0.203631 -0.168032 -0.059282 -0.044845 0.000633 0.062196 0.069341 0.079454 0.081955 0.088996 0.093690 0.102310 0.103642 0.108606 0.112902 0.124161 0.132627 0.138794 0.143484 0.148104 0.150377 0.153766 0.158907 0.165786 0.170126 0.175183 0.176820 0.177654 0.181982 0.192139 0.194125 0.201273 0.203843 0.208689 0.212993 0.218138 0.229228 0.243426 0.248069 0.255976 0.261337 0.262756 0.266424 0.274717 0.278002 0.282716 0.292203 0.296619 0.306865 0.314281 0.322538 0.333279 0.336042 0.341196 0.349552 0.353411 0.358869 0.364226 0.371277 0.380289 0.395706 0.402022 0.405454 0.406621 0.409910 0.414843 0.422362 0.443023 0.460404 0.470446 0.476062 0.481801 0.490930 0.500848 0.516095 0.536447 0.546930 0.570897 0.577526 0.587109 0.605983 0.622293 0.629298 0.635373 0.640695 0.663908 0.673435 0.704878 0.726402 0.753644 0.763279 0.771808 0.805705 0.832718 0.859692 0.869264 0.878657 0.890226 0.903957 0.912495 0.922836 0.924692 0.944264 0.962338 0.968402 0.974150 0.991318 1.011373 1.021686 1.041036 1.043811 1.061594 1.071507 1.075121 1.084077 1.103176 1.110308 1.130541 1.136592 1.148811 1.177796 1.189502 1.199737 1.224788 1.236606 1.263052 1.298482 1.345911 1.361577 1.440475 1.480767 1.522342 1.572858 1.692081 1.773377 22.340484 22.374283 22.474650 22.523939 22.530079 22.576155 22.578359 22.584595 22.612881 22.641482 22.682702 22.692589 22.743979 31.474974 31.536822 31.544464 41.550916 41.558372 29.115174 29.117387 22.047223 22.045422 22.049001 15.959971 15.956866 15.954425 15.957997 15.957799 15.957522 15.953899 15.958318 15.954312 15.954348 15.957541 15.957384 15.957985 2.416576 2.639837 2.014539 1.967988 1.734169 1.694267 1.576292 1.564729 1.522925 1.598646 1.680680 1.490975 1.575969 1.709661 1.533628 1.527656 1.444488 1.473478 1.401692 1.131176 1.147236 1.318359 1.375304 1.530872 1.192232 1.282392 1.513798 1.108744 1.305101 1.349942 1.028027 1.658529 1.384056 1.228280 1.370068 1.318638 1.562761 1.488817 1.424157 1.610991 1.358785 1.142565 2.080614 1.340006 2.086287 1.870644 2.027877 1.964228 1.647168 1.618540 1.644812 2.369331 2.219086 1.408294 1.072719 1.479009 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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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 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 1.13231 0.85938 0.94129 0.89877 0.99249 1.17035 1.28169 0.21488 0.38392 0.46718 1.13252 0.85918 0.97459 0.85125 1.25207 1.04032 1.09098 0.41520 0.23980 0.40176 1.15945 0.83083 0.83388 0.76909 0.90658 0.95707 1.13609 0.10073 0.12093 0.32644 1.15972 0.83035 0.88706 0.73098 1.04243 0.85514 1.04083 0.06204 0.27239 0.09569 1.15913 0.83124 0.81904 0.66397 0.95011 0.95296 1.19006 0.07705 0.06131 0.42361 1.17437 0.81396 0.72774 0.64977 0.86093 0.86840 0.86239 0.01617 0.07989 0.08458 1.17432 0.81416 0.72683 0.63194 0.85076 0.87145 0.92812 0.10614 0.13640 0.25444 1.17430 0.81425 0.72592 0.61427 0.87088 0.86609 0.91862 0.12708 0.11412 0.19481 1.17436 0.81418 0.73422 0.61834 0.80953 0.88257 0.92829 0.09064 0.09331 0.24450 1.17438 0.81393 0.75604 0.40922 0.91234 0.77270 0.90932 -0.17094 0.20751 -0.25991 1.17427 0.81435 0.73341 0.69840 0.95247 0.79482 0.93573 0.22499 0.09180 0.22106 1.17441 0.81400 0.75604 0.54827 0.93704 0.73639 0.93157 0.05576 0.21958 0.12888 1.17439 0.81405 0.76074 0.56068 0.86515 0.77120 0.95434 0.20973 0.22613 0.22520 1.17435 0.81412 0.75356 0.51895 0.91795 0.78157 0.92782 0.01883 0.24215 0.16922 1.17441 0.81412 0.77926 0.29361 0.78143 0.82684 0.91146 -0.01480 0.18574 0.09222 1.17453 0.81438 0.79617 0.14758 0.83489 0.83315 0.79257 0.07438 0.08481 0.15432 1.17425 0.81438 0.73327 0.69795 0.85089 0.89716 0.94148 0.12822 0.16387 0.20223 1.17425 0.81443 0.73444 0.69777 0.96864 0.77302 0.94841 0.20961 0.08520 0.20317 0.51338 0.28539 0.51573 0.24318 0.51505 0.26742 0.51482 0.27408 0.51588 0.25785 0.51244 0.30913 0.51691 0.25469 0.51316 0.26142 0.50836 0.30197 0.51184 0.24232 0.51037 0.21379 0.51686 0.23021 0.51096 0.23598 0.50482 0.21793 0.51070 0.26208 0.51081 0.26607 0.51084 0.26672 0.50682 0.21271 0.51080 0.26565 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 O O N N N 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 -0.342273 -0.257677 -0.141089 0.023366 -0.128480 -0.138205 -0.494560 -0.420359 -0.389951 0.475408 -0.641286 -0.301945 -0.561616 -0.318512 0.155722 0.293230 -0.603709 -0.608933 0.201233 0.241086 0.217530 0.211101 0.226269 0.178437 0.228400 0.225422 0.189669 0.245844 0.275841 0.252930 0.253053 0.277249 0.227217 0.223119 0.222447 0.280472 0.223549 0.00000 2.94687855e-01 8.81936548e-01 8.00744037e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7490 2.2417 0.2035 2.3722 -74.7617 -110.7937 -105.0118 -7.4677 -2.7044 0.9727 22.0941 -13.9380 -8.1561 -7.4677 -2.7044 0.9727 -136.5505 30.0582 -28.5571 10.8964 21.3055 -20.4302 2.9938 8.8337 -9.8980 -3.4254 -7233.9965 -826.3149 -438.3377 -100.5871 74.3063 -118.6448 25.0350 45.0229 33.8618 -1528.3031 -1476.3062 -208.9921 3.3433 33.7504 -27.0836 0 -820.4069946 5.34E-9 7.145E-6 16.4264046,-10.3625697,-6.0638348,-5.5520492,-2.0106801,0.7231787 C01 [X(C13H19N3O2)] 0.2946879 0.8819365 0.0800744 @ -0.000016171 0.000015002 -0.000016809 -0.000000399 -0.000002815 -0.000005686 -0.000002378 -0.000018778 -0.000006896 -0.000003086 0.000007005 0.000002554 -0.000012903 -0.000001802 -0.000015292 -0.000004474 0.000005664 -0.000002758 0.000009775 -0.000004795 -0.000008437 -0.000016963 0.000005824 0.000004692 0.000018113 0.000006354 0.000013705 -0.000003267 0.000005598 0.000029867 -0.000002147 0.000013009 -0.000000382 0.000008773 -0.000004051 -0.000008393 0.000006339 -0.000001797 -0.000006095 -0.000004777 -0.000001389 0.000000284 0.000010191 -0.000009334 -0.000000771 0.000008024 -0.000009587 0.000019129 0.000005429 -0.000001404 -0.000007062 0.000001414 0.000003627 -0.000000074 0.000000326 0.000000611 0.000006063 -0.000001960 0.000001351 -0.000000100 0.000007382 -0.000000028 -0.000000594 -0.000003752 -0.000001228 -0.000008266 0.000001408 -0.000008200 0.000007906 0.000000127 0.000008242 0.000001826 -0.000000923 0.000005729 0.000006976 0.000000782 -0.000000165 0.000004095 0.000000130 -0.000002464 0.000000798 -0.000000726 -0.000000340 0.000001752 -0.000003413 0.000001513 0.000002358 0.000000818 -0.000001484 0.000000310 -0.000002809 0.000000445 -0.000000632 0.000000496 -0.000001227 -0.000001728 0.000000745 -0.000000396 -0.000001878 -0.000002144 -0.000004656 -0.000002512 -0.000000282 -0.000006281 -0.000001469 -0.000000040 -0.000000053 -0.000004750 0.000002345 0.000002298 -0.000001731 230.1579999999999 AuxInfo=1/0/N:17,18,11,8,7,12,14,9,13,10,6,15,16,4,5,3,2,1/E:(1,2)/CRV:6.3,7.3,9.3,10.3,12.3,13.3,14.2,17.1/rA:37OO1NN2NCCCCC3CC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s6;s7;s3s8;s6;s3;s10;s4s10;s12;s1s4s14;s1s2s5;s5;s5;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;s13;s14;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000249992 EM64L-G09RevD.01 2-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C13H19N3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 230.1579999999999 0 1 AuxInfo=1/0/N:17,18,11,8,7,12,14,9,13,10,6,15,16,4,5,3,2,1/E:(1,2)/CRV:6.3,7.3,9.3,10.3,12.3,13.3,14.2,17.1/rA:37OO1NN2NCCCCC3CC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s6;s7;s3s8;s6;s3;s10;s4s10;s12;s1s4s14;s1s2s5;s5;s5;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;s13;s14;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10953.inp" -scrdir="/scratch/" chk=000249992-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000249992 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 16 16 14 14 14 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 15.9949146 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 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 0 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000123 0.000039 0.107001 0.028435 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.887109e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1294.3802264888 218 508 218 67 67 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 37 37 37 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 0 230.1579999999999 AuxInfo=1/0/N:17,18,11,8,7,12,14,9,13,10,6,15,16,4,5,3,2,1/E:(1,2)/CRV:6.3,7.3,9.3,10.3,12.3,13.3,14.2,17.1/rA:37OO1NN2NCCCCC3CC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s6;s7;s3s8;s6;s3;s10;s4s10;s12;s1s4s14;s1s2s5;s5;s5;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;s13;s14;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.368312 0.000000 6.468173 7.004464 0.000000 2.365686 3.099464 4.881667 0.000000 2.312980 2.351450 8.564321 4.026082 0.000000 5.696700 6.401295 1.490074 3.833590 7.748681 0.000000 6.453617 7.558661 2.383927 4.735144 8.586165 1.562695 0.000000 7.804318 8.792414 2.393639 6.142761 9.981313 2.483895 1.563810 0.000000 7.830332 8.445829 1.483743 6.146306 9.949100 2.366857 2.465511 1.550944 0.000000 4.179844 5.007234 2.504605 2.451861 6.258238 1.518583 2.582197 3.801677 3.739130 0.000000 6.628409 6.669361 1.472936 5.092183 8.534398 2.499793 3.758894 3.757365 2.485175 3.107249 0.000000 3.695436 4.836382 2.979462 2.829211 5.948248 2.560960 3.307025 4.347681 4.286020 1.420330 3.544087 0.000000 3.604826 4.211705 3.728849 1.364995 5.384178 2.558425 3.556170 4.919284 4.898347 1.414246 4.057878 2.421376 0.000000 2.420567 3.846580 4.343507 2.443125 4.697385 3.847066 4.571201 5.717880 5.687833 2.446505 4.692858 1.407803 2.769447 0.000000 1.414861 2.838978 5.081642 1.348219 3.580467 4.284093 5.105089 6.435494 6.431706 2.766398 5.310895 2.412004 2.314687 1.413173 0.000000 1.442862 1.251876 7.267900 2.939536 1.376786 6.530768 7.481972 8.816019 8.678941 5.045970 7.175805 4.749473 4.244488 3.566125 2.444542 0.000000 3.691615 2.843304 9.657688 5.156030 1.471497 8.885807 9.836388 11.209760 11.066765 7.429885 9.461408 7.196427 6.476183 5.984098 4.860473 2.447435 0.000000 2.717588 3.696908 9.119714 4.575152 1.470300 8.210363 8.810193 10.257912 10.433784 6.725734 9.304590 6.337135 5.914994 5.056930 4.044959 2.521321 2.507697 0.000000 6.128567 6.551063 2.159664 3.994369 7.989640 1.122787 2.195549 2.986777 2.745000 2.152495 2.738864 3.449446 2.632992 4.590703 4.741707 6.786323 9.023932 8.535388 0.000000 6.016638 7.415776 2.910578 4.630641 8.225845 2.194282 1.103354 2.210657 3.195005 2.639153 4.306178 2.932769 3.675793 4.080407 4.755567 7.187845 9.556141 8.312349 3.059979 0.000000 6.735868 7.850584 3.306024 4.857592 8.741375 2.210105 1.103600 2.237538 3.260261 3.094750 4.556695 4.032403 3.683126 5.152748 5.437491 7.721794 9.974655 8.900718 2.378856 1.780659 0.000000 8.662237 9.619991 3.299652 6.862447 10.782757 3.245009 2.229955 1.103711 2.205252 4.636416 4.532480 5.340509 5.590220 6.688575 7.292966 9.645624 11.996075 11.036100 3.437016 2.980173 2.412063 0.000000 8.080364 9.252838 2.956408 6.673782 10.332791 3.240841 2.204185 1.103086 2.198682 4.332887 4.341503 4.554047 5.562813 5.879170 6.769818 9.195436 11.618727 10.518807 3.948808 2.338135 2.955936 1.781572 0.000000 8.386862 8.789551 2.159714 6.500253 10.393609 2.782495 3.030277 2.203336 1.120717 4.239710 2.707168 5.033153 5.182768 6.402908 6.974615 9.115893 11.434708 10.953922 2.696077 3.965261 3.535848 2.378965 3.059387 0.000000 8.492141 9.094151 2.137689 6.988177 10.646542 3.334378 3.384201 2.231114 1.104717 4.560940 2.837322 4.852887 5.808159 6.231501 7.126789 9.355242 11.760976 11.144087 3.800318 3.918801 4.248792 2.825063 2.416228 1.796719 0.000000 7.402863 7.409331 2.117005 6.065827 9.318920 3.440287 4.492280 4.171511 2.744111 4.066003 1.104432 4.247816 5.100864 5.366318 6.137680 7.951032 10.223566 10.105444 3.762968 4.970996 5.376969 4.942059 4.575554 3.018656 2.647839 0.000000 7.140751 6.952460 2.169274 5.365131 8.898310 2.830972 4.120133 4.105276 2.807526 3.586100 1.119377 4.333147 4.254336 5.433971 5.823777 7.551485 9.735343 9.736991 2.603456 4.867877 4.709823 4.660906 4.880925 2.560594 3.293950 1.799957 0.000000 5.751591 5.651385 2.121623 4.402632 7.581277 2.760981 4.184705 4.507381 3.431078 2.783438 1.103604 3.032664 3.584448 3.953333 4.511056 6.210093 8.464938 8.421607 3.065297 4.556592 4.964760 5.363662 5.033333 3.738558 3.808378 1.786234 1.799373 0.000000 4.600916 5.745898 2.692475 3.924107 6.871471 2.758026 3.276567 3.976687 3.871823 2.172484 3.388962 1.095177 3.414817 2.187149 3.421633 5.683566 8.120200 7.217752 3.805466 2.817066 4.203481 5.050799 3.970784 4.781331 4.228974 3.855259 4.353307 3.062514 0.000000 4.453030 4.773862 4.062294 2.088782 5.959213 2.786209 3.737276 5.055885 5.037942 2.186604 4.332069 3.428675 1.097151 3.865803 3.288554 4.899202 6.929430 6.519545 2.406768 4.104089 3.604806 5.540239 5.856257 5.095226 6.040248 5.429671 4.249805 4.018739 4.339324 0.000000 2.635918 4.166182 5.047392 3.411945 4.787556 4.754258 5.370537 6.397514 6.362729 3.454477 5.364325 2.197767 3.860567 1.092671 2.175428 3.789264 6.065415 5.046226 5.581827 4.750776 6.028322 7.417301 6.400162 7.169664 6.766025 5.877157 6.210572 4.599320 2.564500 4.956033 0.000000 3.907845 2.356613 9.347168 5.084537 2.103592 8.667448 9.756822 11.063323 10.775412 7.262016 8.993628 7.092385 6.316289 5.970135 4.876089 2.489499 1.100024 3.428019 8.743268 9.573126 9.939504 11.853866 11.525590 11.082741 11.446260 9.723603 9.207226 7.971592 8.006121 6.725829 6.113122 0.000000 4.344538 3.588145 10.226742 5.531511 2.127230 9.337390 10.238951 11.666294 11.590812 7.921433 10.072909 7.837218 6.835361 6.686800 5.448251 3.177198 1.106838 2.795950 9.381797 9.997814 10.262617 12.383751 12.128802 11.897236 12.352871 10.900378 10.263508 9.120910 8.817727 7.149050 6.873011 1.797248 0.000000 4.290145 3.616624 10.411235 6.045635 2.128701 9.712388 10.637994 11.987576 11.841667 8.228039 10.210043 7.843383 7.376556 6.551402 5.568078 3.182652 1.107054 2.793740 9.928519 10.285323 10.832182 12.817711 12.327149 12.269743 12.479985 10.908619 10.555084 9.184560 8.695717 7.909386 6.458793 1.800505 1.798262 0.000000 3.557146 4.342277 9.760944 5.033251 2.120604 8.736870 9.285934 10.785543 11.028277 7.300667 9.976104 7.078516 6.349501 5.884353 4.755819 3.258485 2.752753 1.107207 8.962009 8.833646 9.251729 11.489195 11.102006 11.483840 11.805260 10.838436 10.323473 9.130934 8.012491 6.804499 5.992074 3.747775 2.581973 3.118647 0.000000 2.218337 3.877393 8.400922 4.032023 2.111553 7.463886 7.936831 9.386319 9.663027 6.002072 8.727381 5.568684 5.299228 4.327618 3.417601 2.627272 3.432369 1.097255 7.865328 7.372001 8.031416 10.162241 9.596936 10.234387 10.371152 9.533545 9.214655 7.910844 6.420425 5.973135 4.334658 4.211563 3.760361 3.798049 1.796276 0.000000 3.398501 4.332883 9.838355 5.501917 2.129406 9.021958 9.601029 11.006487 11.171706 7.520362 10.009747 6.967460 6.829620 5.615677 4.790560 3.219574 2.827708 1.107803 9.425993 9.029964 9.760058 11.830718 11.187904 11.754252 11.816544 10.741177 10.514479 9.095359 7.756074 7.508310 5.397345 3.800515 3.235378 2.662325 1.796179 1.795083 0.000000 C13H19N3O2 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 0 230.1579999999999 AuxInfo=1/0/N:17,18,11,8,7,12,14,9,13,10,6,15,16,4,5,3,2,1/E:(1,2)/CRV:6.3,7.3,9.3,10.3,12.3,13.3,14.2,17.1/rA:37OO1NN2NCCCCC3CC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s6;s7;s3s8;s6;s3;s10;s4s10;s12;s1s4s14;s1s2s5;s5;s5;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;s13;s14;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3665824 0.1531002 0.1473347 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= 10731 NPrTT= 54391 LenC2= 9112 LenP2D= 29149. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 1.16D-03 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 209 209 209 209 209 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -820.061744226493 -820.157591063369 -0.095846836876 -820.224602096926 -0.067011033558 -819.736065450364 0.488536646562 -820.373150051846 -0.637084601482 -820.403424650374 -0.030274598527 -820.406781896527 -0.003357246153 -820.406895181157 -0.000113284630 -820.406922735675 -0.000027554518 -820.406965973346 -0.000043237671 -820.406966059053 -0.000000085707 -820.406966310224 -0.000000251171 -820.406966454901 -0.000000144677 -820.406966482942 -0.000000028042 -820.406966484193 -0.000000001251 -820.406966484311 -0.000000000118 -820.406966484297 0.000000000015 -820.406966484 17 8.164568985006e+02 -4.501381471615e+03 1.570137380141e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=290340052. IVT= 164176 IEndB= 164176 NGot= 939524096 MDV= 654435665 LenX= 654435665 LenY= 654387700 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= 23871 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 939523504 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=290186780. 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.01D-14 1.00D-09 XBig12= 3.21D+02 8.40D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.01D-14 1.00D-09 XBig12= 9.43D+01 2.60D+00. 111 vectors produced by pass 2 Test12= 1.01D-14 1.00D-09 XBig12= 3.07D-01 4.48D-02. 111 vectors produced by pass 3 Test12= 1.01D-14 1.00D-09 XBig12= 8.93D-05 6.90D-04. 62 vectors produced by pass 4 Test12= 1.01D-14 1.00D-09 XBig12= 8.35D-09 1.32D-05. 6 vectors produced by pass 5 Test12= 1.01D-14 1.00D-09 XBig12= 1.15D-12 2.13D-07. 3 vectors produced by pass 6 Test12= 1.01D-14 1.00D-09 XBig12= 4.66D-16 1.73D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 515 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 171.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 248.822 -4.314 129.631 -0.195 -2.763 135.271 358.360 -19.549 216.883 0.492 -15.272 272.063 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2363.700S Fri Feb 2 16:16:43 2018 -18.79730 -18.73527 -14.03738 -13.99915 -13.99095 -10.03767 -9.99165 -9.93562 -9.93470 -9.92727 -9.92566 -9.91834 -9.91813 -9.91802 -9.91667 -9.90772 -9.89748 -9.89671 -1.00413 -0.93036 -0.86874 -0.85760 -0.84988 -0.73921 -0.71076 -0.70220 -0.66278 -0.65445 -0.63558 -0.60756 -0.58214 -0.57100 -0.52351 -0.52249 -0.50442 -0.47997 -0.45748 -0.45038 -0.43306 -0.42724 -0.42350 -0.40994 -0.40169 -0.39217 -0.37923 -0.37726 -0.37478 -0.36405 -0.35933 -0.35282 -0.35018 -0.34427 -0.34273 -0.33163 -0.32725 -0.31941 -0.31446 -0.30436 -0.29789 -0.28109 -0.26576 -0.25427 -0.22769 -0.21208 -0.20943 -0.20363 -0.16804 -0.05929 -0.04484 0.00064 0.06220 0.06933 0.07945 0.08195 0.08899 0.09369 0.10231 0.10365 0.10861 0.11290 0.12416 0.13263 0.13879 0.14348 0.14810 0.15037 0.15376 0.15891 0.16579 0.17012 0.17517 0.17684 0.17768 0.18198 0.19214 0.19413 0.20128 0.20385 0.20870 0.21298 0.21814 0.22923 0.24343 0.24808 0.25596 0.26137 0.26274 0.26644 0.27473 0.27799 0.28270 0.29218 0.29660 0.30688 0.31424 0.32253 0.33327 0.33601 0.34121 0.34961 0.35340 0.35887 0.36423 0.37128 0.38029 0.39570 0.40202 0.40546 0.40663 0.40991 0.41485 0.42235 0.44300 0.46037 0.47045 0.47606 0.48183 0.49092 0.50085 0.51609 0.53644 0.54693 0.57090 0.57752 0.58710 0.60597 0.62230 0.62928 0.63538 0.64070 0.66393 0.67344 0.70488 0.72641 0.75363 0.76327 0.77181 0.80573 0.83273 0.85971 0.86927 0.87866 0.89023 0.90398 0.91250 0.92284 0.92469 0.94427 0.96235 0.96842 0.97415 0.99132 1.01138 1.02168 1.04102 1.04382 1.06159 1.07153 1.07514 1.08408 1.10318 1.11031 1.13054 1.13659 1.14881 1.17777 1.18951 1.19973 1.22480 1.23661 1.26304 1.29848 1.34590 1.36158 1.44049 1.48078 1.52235 1.57282 1.69210 1.77340 22.34048 22.37428 22.47465 22.52394 22.53008 22.57616 22.57836 22.58460 22.61288 22.64148 22.68270 22.69259 22.74398 31.47498 31.53682 31.54446 41.55092 41.55837 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 O O N N N 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 -0.342390 -0.257675 -0.141083 0.023289 -0.128432 -0.138360 -0.494534 -0.420339 -0.389916 0.475489 -0.641150 -0.301983 -0.561784 -0.318467 0.155911 0.293294 -0.603696 -0.608999 0.201259 0.241099 0.217510 0.211088 0.226264 0.178391 0.228384 0.225396 0.189644 0.245808 0.275857 0.253004 0.253060 0.277237 0.227200 0.223110 0.222453 0.280479 0.223581 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 O N N N C C C C C C C C C C C C C -0.342390 -0.257675 -0.141083 0.023289 -0.128432 0.062899 -0.035925 0.017013 0.016859 0.475489 0.019699 -0.026126 -0.308780 -0.065407 0.155911 0.293294 0.123851 0.117514 0.00000 -3.11001326e-01 -8.58421372e-01 1.93343715e-01 2.48822361e+02 -4.31431542e+00 1.29631207e+02 -1.94688802e-01 -2.76254548e+00 1.35271208e+02 -19.4921 -4.7076 -0.0007 -0.0002 0.0004 4.2595 13.6405 25.8606 33.8646 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.9076 25.4421 33.5191 47.6970 54.6065 83.5709 92.2852 109.7161 127.6804 134.7646 158.3939 188.1112 211.8817 234.9256 245.9708 298.8288 307.5048 334.3540 361.7953 400.9755 410.0297 432.1992 468.3588 526.7270 562.8733 589.0836 621.1529 622.7669 640.7310 682.7067 728.0103 748.2310 783.4944 803.5881 839.2838 855.9415 878.5414 901.4905 918.0828 932.2271 965.2065 973.5436 989.4405 1000.5307 1031.7166 1052.0068 1057.2095 1087.7313 1098.5869 1103.6026 1106.8420 1115.5435 1148.7061 1149.8786 1178.2288 1201.8809 1207.3755 1209.9566 1221.9325 1249.9848 1250.7245 1259.1953 1284.9073 1287.6363 1307.9727 1317.0851 1331.5805 1341.0190 1370.4475 1389.4630 1420.3431 1431.1594 1432.2289 1461.8823 1465.8616 1468.1422 1471.4673 1475.8284 1476.5098 1480.3436 1486.5829 1491.1718 1500.3304 1561.5126 1588.0431 1690.0403 2814.7990 2844.8489 2865.6695 2965.1517 2971.6541 3012.8769 3024.6515 3029.0633 3035.6466 3037.1229 3044.0173 3068.0344 3085.3893 3092.6498 3117.5815 3123.8537 3146.9969 3148.2028 3179.5652 3.3607 3.9890 2.9432 3.0502 3.2605 1.5570 2.2399 2.4729 2.7931 1.2229 3.5324 4.2443 2.5931 1.2667 2.5372 3.4990 3.7679 3.4833 3.5064 4.3469 3.3193 3.7740 4.7856 3.9028 3.3336 4.5835 4.1628 6.2006 5.5547 8.3019 2.8910 2.8936 4.3687 2.3124 5.0067 1.6068 3.1994 1.8498 2.1030 1.6905 1.9929 3.9846 1.3836 2.6619 2.2348 2.2599 1.3737 2.2617 1.2192 2.3682 1.3045 1.3345 1.6630 1.3714 1.6471 1.8645 3.1944 2.0958 1.8570 2.5421 2.0915 1.3533 1.2348 1.4305 1.5065 2.3502 5.0146 1.4932 3.0079 1.8547 1.1532 1.1726 1.1911 2.3279 1.1118 1.0576 1.0510 1.0447 1.0544 1.0824 1.0455 1.1001 1.1952 6.7224 6.2836 9.2319 1.0803 1.0709 1.0573 1.0378 1.0371 1.0592 1.0676 1.0734 1.1013 1.0827 1.1018 1.1048 1.1009 1.1052 1.0916 1.0973 1.0903 1.0949 1.0967 0.0002 0.0015 0.0019 0.0041 0.0057 0.0064 0.0112 0.0175 0.0268 0.0131 0.0522 0.0885 0.0686 0.0412 0.0904 0.1841 0.2099 0.2294 0.2704 0.4118 0.3288 0.4154 0.6185 0.6380 0.6223 0.9371 0.9463 1.4169 1.3436 2.2798 0.9028 0.9545 1.5801 0.8798 2.0779 0.6936 1.4550 0.8857 1.0444 0.8656 1.0939 2.2251 0.7981 1.5700 1.4016 1.4736 0.9046 1.5766 0.8669 1.6994 0.9416 0.9784 1.2929 1.0684 1.3472 1.5869 2.7436 1.8078 1.6337 2.3402 1.9276 1.2642 1.2011 1.3974 1.5185 2.4021 5.2387 1.5821 3.3284 2.1097 1.3707 1.4150 1.4396 2.9312 1.4076 1.3431 1.3408 1.3406 1.3543 1.3976 1.3613 1.4413 1.5851 9.6575 9.3365 15.5358 5.0432 5.1066 5.1156 5.3759 5.3961 5.6648 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