Gaussian 09 GINC-KIMIK2077 CBGUSER 000145028 EM64L-G09RevD.01 21-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 184.15249999999997 0 1 AuxInfo=1/0/N:10,11,12,7,8,9,14,15,4,5,6,13,3,1,2/E:(1,2,3)(4,5,6)(9,10,11)/CRV:7.3,8.3,12.3,15.2/rA:33NN2CCCCCCCCCCC3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;;;;;s3s4;s3s5;s3s6;s4s5;s4s6;s5s6;s3;s1s13;s2s13;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1218.inp" -scrdir="/scratch/" chk=000145028.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000145028 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 1 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15 2 14 33 15 7 8 9 13 7 10 11 16 8 10 12 17 9 11 12 18 19 20 21 22 23 24 25 26 27 28 29 30 14 15 31 32 1.3439 1.3639 1.0124 1.3358 1.5615 1.5598 1.5597 1.4817 1.5384 1.535 1.535 1.0959 1.5385 1.5348 1.5371 1.0958 1.5385 1.5347 1.5371 1.0958 1.0986 1.0987 1.0982 1.0984 1.0986 1.0982 1.097 1.097 1.097 1.097 1.097 1.097 1.3674 1.4016 1.0808 1.0805 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 14 1 7 7 7 8 8 9 7 7 7 10 10 11 8 8 8 10 10 12 9 9 9 11 11 12 3 3 3 4 4 19 3 3 3 5 5 21 3 3 3 6 6 23 4 4 4 5 5 25 4 4 4 6 6 27 5 5 5 6 6 29 3 3 14 1 1 13 2 2 13 1 1 1 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 14 14 14 15 15 15 14 33 33 15 8 9 13 9 13 13 10 11 16 11 16 16 10 12 17 12 17 17 11 12 18 12 18 18 4 19 20 19 20 20 5 21 22 21 22 22 6 23 24 23 24 24 5 25 26 25 26 26 6 27 28 27 28 28 6 29 30 29 30 30 14 15 15 13 31 31 13 32 32 113.835 118.2937 127.8713 103.1188 106.8542 106.8591 111.5059 108.3559 111.5083 111.5143 109.2291 109.2256 109.6351 109.4823 109.6295 109.6243 109.3626 109.277 109.5763 109.3516 109.6256 109.6332 109.3638 109.2733 109.5716 109.3476 109.6371 109.6327 111.7969 110.3819 110.3919 108.7507 108.7458 106.6145 111.3668 110.2642 110.1051 109.0492 109.6849 106.2336 111.3728 110.1058 110.2666 109.6772 109.0493 106.2315 109.8103 110.0145 110.0459 110.0234 110.0428 106.8618 109.8162 110.0477 110.0127 110.0417 110.0249 106.8553 110.0993 109.9155 110.0132 109.9115 110.0123 106.8353 127.335 127.5268 105.1382 105.527 121.5136 132.9594 112.381 117.8699 129.749 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D128 D129 D130 14 33 2 2 33 33 1 1 8 8 8 9 9 9 13 13 13 7 7 7 9 9 9 13 13 13 7 7 7 8 8 8 13 13 13 7 7 8 8 9 9 10 10 10 11 11 11 16 16 16 7 7 7 11 11 11 16 16 16 7 7 7 10 10 10 16 16 16 10 10 10 12 12 12 17 17 17 8 8 8 12 12 12 17 17 17 8 8 8 10 10 10 17 17 17 11 11 11 12 12 12 18 18 18 9 9 9 12 12 12 18 18 18 9 9 9 11 11 11 18 18 18 3 3 15 15 3 3 14 14 1 1 1 1 1 1 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 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 13 13 13 13 13 13 13 13 2 2 14 14 14 14 15 15 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 15 15 13 31 13 31 13 32 4 19 20 4 19 20 4 19 20 5 21 22 5 21 22 5 21 22 6 23 24 6 23 24 6 23 24 14 15 14 15 14 15 3 19 20 3 19 20 3 19 20 5 25 26 5 25 26 5 25 26 6 27 28 6 27 28 6 27 28 3 21 22 3 21 22 3 21 22 4 25 26 4 25 26 4 25 26 6 29 30 6 29 30 6 29 30 3 23 24 3 23 24 3 23 24 4 27 28 4 27 28 4 27 28 5 29 30 5 29 30 5 29 30 1 31 1 31 2 32 2 32 0.0042 -179.9976 -0.0013 179.9931 -179.9993 -0.0049 -0.0055 179.9905 57.9142 -63.2778 179.1068 -57.9117 -179.1037 63.2809 179.996 58.804 -58.8115 -58.0413 -179.2417 63.8553 56.7807 -64.4197 178.6773 179.8785 58.6781 -58.2249 58.0345 -63.8569 179.2408 -56.7843 -178.6757 64.422 -179.8784 58.2302 -58.6722 -179.9987 -0.0039 -60.6426 119.3521 60.635 -119.3702 -59.8616 62.2705 177.9971 59.8561 -178.0118 -62.2852 179.993 -57.8749 57.8517 59.6825 -179.0824 -61.5968 -59.8767 61.3584 178.844 179.8314 -58.9336 58.552 -59.6796 61.6033 179.081 59.8818 -178.8354 -61.3577 -179.8231 -58.5402 58.9374 60.494 -177.5989 -61.6458 -59.1757 62.7314 178.6845 -179.3192 -57.412 58.541 -60.1528 178.6175 61.1284 59.471 -61.7587 -179.2478 179.6906 58.4609 -59.0282 60.3586 -178.4231 -61.0488 -59.318 61.9003 179.2747 -179.5329 -58.3146 59.0598 -60.4838 61.6556 177.602 59.1796 -178.681 -62.7346 179.3173 -58.5432 57.4031 60.1447 -61.1418 -178.6232 -59.4729 179.2406 61.7592 -179.6965 59.017 -58.4644 -60.3563 178.423 61.0516 59.3171 -61.9036 -179.275 179.5434 58.3227 -59.0487 179.9936 0.0001 -0.0021 -179.9955 -179.9907 0.0138 0.0049 -179.9905 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 198 198 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 33 33 33 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= 8001 NPrTT= 40272 LenC2= 7621 LenP2D= 26541. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 9.96D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00927 0.00949 0.00966 0.01008 0.01087 0.01100 0.01144 0.01663 0.02128 0.02163 0.02240 0.02307 0.02388 0.02758 0.02765 0.03907 0.04124 0.04134 0.04489 0.04499 0.04558 0.04633 0.04645 0.04654 0.04698 0.04782 0.04990 0.05014 0.05275 0.05276 0.06093 0.06186 0.06187 0.07183 0.07192 0.07634 0.07765 0.07765 0.07766 0.07849 0.07945 0.07948 0.07974 0.08708 0.08725 0.08732 0.09115 0.09503 0.09519 0.14788 0.14790 0.15591 0.15996 0.16112 0.22626 0.24370 0.24537 0.24750 0.24919 0.25085 0.25130 0.26106 0.26117 0.26462 0.28411 0.28418 0.28500 0.29032 0.32098 0.33625 0.33832 0.33833 0.33849 0.33878 0.33879 0.33962 0.34019 0.34019 0.34020 0.34020 0.34035 0.34146 0.34153 0.34166 0.34430 0.35883 0.36365 0.40751 0.44051 0.45702 0.50371 0.52111 0.60147 RFO step: Lambda=-6.43780308D-06. 1 2 0.00076266 0.00000071 0.00000056 0.00000018 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 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 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 D128 D129 D130 2.61742 2.61729 1.92249 2.58899 2.94652 2.95790 2.95788 2.87082 2.93165 2.93450 2.93451 2.09435 2.93231 2.93501 2.93461 2.09462 2.93232 2.93500 2.93461 2.09462 2.09611 2.09611 2.09568 2.09455 2.09455 2.09568 2.09528 2.09573 2.09573 2.09529 2.09539 2.09647 2.66284 2.71324 2.05627 2.05646 1.97465 2.07238 2.23615 1.80230 1.88967 1.88968 1.93944 1.88864 1.92748 1.92750 1.91154 1.91154 1.90333 1.91030 1.91354 1.91353 1.90922 1.91048 1.90562 1.91099 1.91356 1.91392 1.90921 1.91048 1.90562 1.91098 1.91357 1.91392 1.93261 1.91280 1.91280 1.91680 1.91681 1.87101 1.93213 1.91229 1.90554 1.91900 1.92617 1.86752 1.93214 1.90555 1.91231 1.92616 1.91899 1.86752 1.90968 1.92035 1.92088 1.92166 1.91965 1.87141 1.90969 1.92087 1.92034 1.91966 1.92167 1.87141 1.91105 1.92139 1.91989 1.92139 1.91988 1.86995 2.21705 2.24800 1.81814 1.86266 2.12624 2.29429 1.96703 2.07290 2.24326 -0.00004 3.14158 0.00002 -3.14158 3.14158 -0.00002 0.00005 -3.14158 1.02191 -1.09532 3.13915 -1.02190 -3.13913 1.09534 3.14158 1.02435 -1.02436 -1.02291 3.14093 1.10093 1.02158 -1.09777 -3.13777 3.13324 1.01390 -1.02610 1.02291 -1.10093 -3.14094 -1.02157 3.13778 1.09777 -3.13323 1.02612 -1.01389 3.14149 -0.00015 -1.04430 2.09725 1.04406 -2.09757 -1.04756 1.06731 3.12075 1.04754 -3.12077 -1.06733 3.14158 -1.02674 1.02670 1.04620 -3.12358 -1.06506 -1.04967 1.06374 3.12226 3.13398 -1.03579 1.02272 -1.04619 1.06508 3.12358 1.04967 -3.12224 -1.06375 -3.13397 -1.02270 1.03580 1.04682 -3.12098 -1.06484 -1.04705 1.06834 3.12447 3.14088 -1.02693 1.02921 -1.04605 3.12452 1.06595 1.04751 -1.06511 -3.12367 -3.13523 1.03534 -1.02323 1.04702 -3.12155 -1.06478 -1.04577 1.06885 3.12562 3.13719 -1.03137 1.02539 -1.04682 1.06485 3.12097 1.04704 -3.12447 -1.06835 -3.14088 -1.02921 1.02691 1.04605 -1.06595 -3.12452 -1.04751 3.12367 1.06511 3.13523 1.02323 -1.03534 -1.04701 3.12155 1.06479 1.04577 -1.06886 -3.12562 -3.13719 1.03138 -1.02538 3.14156 -0.00002 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0.00102 0.00132 -0.00001 -0.00005 -0.00022 -0.00013 -0.00017 -0.00034 0.00059 0.00056 0.00038 0.00038 0.00089 0.00064 0.00030 0.00081 0.00057 -0.00072 -0.00021 -0.00045 0.00001 -0.00001 -0.00002 -0.00004 0.00006 -0.00003 0.00010 0.00000 2.62046 2.61498 1.92231 2.58891 2.94621 2.95817 2.95817 2.87238 2.93155 2.93429 2.93430 2.09409 2.93239 2.93490 2.93430 2.09440 2.93239 2.93490 2.93429 2.09440 2.09564 2.09564 2.09514 2.09405 2.09405 2.09515 2.09494 2.09531 2.09531 2.09494 2.09505 2.09604 2.66244 2.71123 2.05609 2.05633 1.97346 2.07099 2.23874 1.80134 1.88978 1.88978 1.93994 1.88795 1.92747 1.92747 1.91152 1.91152 1.90463 1.91011 1.91301 1.91301 1.90911 1.91070 1.90650 1.91085 1.91290 1.91373 1.90911 1.91070 1.90650 1.91085 1.91290 1.91374 1.93278 1.91284 1.91284 1.91664 1.91665 1.87107 1.93227 1.91178 1.90586 1.91892 1.92594 1.86790 1.93227 1.90586 1.91179 1.92594 1.91892 1.86790 1.90987 1.92022 1.92084 1.92137 1.91959 1.87173 1.90987 1.92084 1.92022 1.91959 1.92137 1.87173 1.91097 1.92115 1.92006 1.92114 1.92006 1.87019 2.21689 2.24892 1.81737 1.86436 2.12627 2.29255 1.96825 2.07228 2.24265 0.00007 -3.14154 -0.00004 3.14156 3.14158 -0.00001 -0.00008 3.14156 1.02156 -1.09561 3.13874 -1.02155 -3.13872 1.09562 -3.14159 1.02442 -1.02441 -1.02249 -3.14149 1.10135 1.02180 -1.09720 -3.13754 3.13299 1.01399 -1.02635 1.02249 -1.10135 3.14148 -1.02179 3.13754 1.09719 -3.13298 1.02636 -1.01399 3.14145 -0.00014 -1.04389 2.09770 1.04359 -2.09800 -1.04743 1.06750 3.12083 1.04742 -3.12084 -1.06751 3.14159 -1.02667 1.02666 1.04627 -3.12382 -1.06501 -1.04943 1.06366 3.12247 3.13531 -1.03478 1.02402 -1.04627 1.06502 3.12382 1.04944 -3.12247 -1.06366 -3.13530 -1.02402 1.03478 1.04646 -3.12194 -1.06553 -1.04731 1.06747 3.12389 3.14018 -1.02823 1.02819 -1.04604 3.12475 1.06600 1.04764 -1.06476 -3.12350 -3.13582 1.03496 -1.02378 1.04664 -3.12244 -1.06543 -1.04607 1.06804 3.12505 3.13791 -1.03117 1.02584 -1.04647 1.06553 3.12194 1.04730 -3.12389 -1.06748 -3.14018 -1.02818 1.02823 1.04604 -1.06600 -3.12475 -1.04764 3.12351 1.06476 3.13582 1.02378 -1.03496 -1.04663 3.12244 1.06544 1.04607 -1.06804 -3.12505 -3.13791 1.03117 -1.02584 3.14158 -0.00002 -0.00001 3.14157 -3.14153 0.00001 0.00006 -3.14159 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001020 0.000121 0.003965 0.000762 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.385035e-06 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 1 1 1 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15 2 14 33 15 7 8 9 13 7 10 11 16 8 10 12 17 9 11 12 18 19 20 21 22 23 24 25 26 27 28 29 30 14 15 31 32 1.3851 1.385 1.0173 1.37 1.5592 1.5653 1.5652 1.5192 1.5514 1.5529 1.5529 1.1083 1.5517 1.5531 1.5529 1.1084 1.5517 1.5531 1.5529 1.1084 1.1092 1.1092 1.109 1.1084 1.1084 1.109 1.1088 1.109 1.109 1.1088 1.1088 1.1094 1.4091 1.4358 1.0881 1.0882 -DE/DX = 0.001|-DE/DX = -0.0009|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0007|-DE/DX = -0.0001|-DE/DX = -0.0001 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 2 2 14 1 7 7 7 8 8 9 7 7 7 10 10 11 8 8 8 10 10 12 9 9 9 11 11 12 3 3 3 4 4 19 3 3 3 5 5 21 3 3 3 6 6 23 4 4 4 5 5 25 4 4 4 6 6 27 5 5 5 6 6 29 3 3 14 1 1 13 2 2 13 1 1 1 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 14 14 14 15 15 15 14 33 33 15 8 9 13 9 13 13 10 11 16 11 16 16 10 12 17 12 17 17 11 12 18 12 18 18 4 19 20 19 20 20 5 21 22 21 22 22 6 23 24 23 24 24 5 25 26 25 26 26 6 27 28 27 28 28 6 29 30 29 30 30 14 15 15 13 31 31 13 32 32 113.1393 118.7388 128.1219 103.2644 108.27 108.2708 111.1219 108.2108 110.4367 110.4378 109.5233 109.5234 109.0526 109.4521 109.638 109.6374 109.3901 109.4626 109.1842 109.4915 109.6387 109.6594 109.3898 109.4626 109.1841 109.4913 109.6392 109.6595 110.7302 109.5955 109.5955 109.8247 109.8249 107.2007 110.7031 109.5664 109.1796 109.9509 110.3615 107.0011 110.7033 109.1803 109.567 110.361 109.9502 107.0009 109.4165 110.0278 110.0582 110.103 109.9878 107.2239 109.4169 110.0577 110.0273 109.9883 110.1033 107.2237 109.4953 110.0878 110.0015 110.0876 110.0013 107.1404 127.0274 128.801 104.1717 106.7223 121.8246 131.453 112.7023 118.7684 128.5293 -DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001 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 D128 D129 14 33 2 2 33 33 1 1 8 8 8 9 9 9 13 13 13 7 7 7 9 9 9 13 13 13 7 7 7 8 8 8 13 13 13 7 7 8 8 9 9 10 10 10 11 11 11 16 16 16 7 7 7 11 11 11 16 16 16 7 7 7 10 10 10 16 16 16 10 10 10 12 12 12 17 17 17 8 8 8 12 12 12 17 17 17 8 8 8 10 10 10 17 17 17 11 11 11 12 12 12 18 18 18 9 9 9 12 12 12 18 18 18 9 9 9 11 11 11 18 18 18 3 3 15 15 3 3 14 1 1 1 1 1 1 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 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 13 13 13 13 13 13 13 2 2 14 14 14 14 15 15 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 15 13 31 13 31 13 32 4 19 20 4 19 20 4 19 20 5 21 22 5 21 22 5 21 22 6 23 24 6 23 24 6 23 24 14 15 14 15 14 15 3 19 20 3 19 20 3 19 20 5 25 26 5 25 26 5 25 26 6 27 28 6 27 28 6 27 28 3 21 22 3 21 22 3 21 22 4 25 26 4 25 26 4 25 26 6 29 30 6 29 30 6 29 30 3 23 24 3 23 24 3 23 24 4 27 28 4 27 28 4 27 28 5 29 30 5 29 30 5 29 30 1 31 1 31 2 32 2 -0.0025 -180.0005 0.0013 180.0008 179.9991 -0.0014 0.0028 180.0007 58.5513 -62.7573 179.8601 -58.5505 -179.8591 62.7583 -180.0005 58.6909 -58.6917 -58.6085 -180.038 63.0786 58.5319 -62.8976 -179.781 179.5217 58.0921 -58.7913 58.6082 -63.0788 180.0375 -58.5317 179.7813 62.8975 -179.5208 58.7922 -58.0915 179.9941 -0.0085 -59.8339 120.1635 59.8205 -120.1821 -60.0209 61.1523 178.8058 60.0196 -178.8071 -61.1537 179.999 -58.8277 58.8257 59.9426 -178.9677 -61.0236 -60.1416 60.9481 178.8922 179.5638 -59.3466 58.5975 -59.9423 61.0245 178.9677 60.1418 -178.8914 -60.9482 -179.5632 -58.5964 59.3468 59.9785 -178.8189 -61.0108 -59.9914 61.2111 179.0192 179.9589 -58.8385 58.9696 -59.9344 179.0216 61.0746 60.0179 -61.0262 -178.9731 -179.6356 59.3203 -58.6266 59.9897 -178.8515 -61.0077 -59.9181 61.2408 179.0846 179.748 -59.0931 58.7507 -59.9784 61.0116 178.8186 59.9911 -179.0188 -61.2119 -179.9592 -58.9692 58.8378 59.9342 -61.0747 -179.0219 -60.0177 178.9734 61.0261 179.6354 58.6265 -59.3207 -59.9893 178.8517 61.0081 59.918 -61.241 -179.0846 -179.7476 59.0935 -58.7501 179.9984 -0.0011 0.0004 180.001 -180.0 0.0023 -0.0021 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 184.15249999999997 AuxInfo=1/0/N:10,11,12,7,8,9,14,15,4,5,6,13,3,1,2/E:(1,2,3)(4,5,6)(9,10,11)/CRV:7.3,8.3,12.3,15.2/rA:33NN2CCCCCCCCCCC3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;;;;;s3s4;s3s5;s3s6;s4s5;s4s6;s5s6;s3;s1s13;s2s13;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.343903 0.000000 3.624078 3.704163 0.000000 6.043197 5.777931 2.566857 0.000000 5.827004 6.054284 2.559022 2.511678 0.000000 5.827105 6.054449 2.558989 2.511738 2.519800 0.000000 4.621070 4.253620 1.561476 1.538383 2.939405 2.939420 0.000000 4.339608 4.624307 1.559819 2.947113 1.538482 2.956485 2.506710 0.000000 4.339710 4.624491 1.559667 2.947112 2.956384 1.538482 2.506667 2.529400 0.000000 6.458201 6.369336 2.996066 1.534961 1.534794 2.944910 2.505620 2.507637 3.553718 0.000000 6.458250 6.369471 2.995967 1.535019 2.944769 1.534698 2.505613 3.553685 2.507577 2.506800 0.000000 6.249497 6.614080 2.981546 2.938864 1.537127 1.537117 3.536246 2.508211 2.508146 2.506359 2.506212 0.000000 2.174519 2.274767 1.481679 3.878036 3.872689 3.872704 2.515930 2.514579 2.514542 4.351504 4.351469 4.339331 0.000000 1.363948 2.268895 2.553915 5.103233 4.612618 4.612632 3.842563 3.170445 3.170417 5.404366 5.404318 4.936736 1.367363 0.000000 2.098870 1.335772 2.586486 4.459917 4.967790 4.967886 2.927826 3.657264 3.657353 5.125274 5.125348 5.565712 1.401613 2.198907 0.000000 6.787609 6.339789 3.513206 1.095873 3.464604 3.464581 2.168078 3.936461 3.936402 2.164997 2.164982 3.932036 4.676400 5.976865 5.004147 0.000000 6.461149 6.772641 3.506539 3.464550 1.095813 3.471409 3.932457 2.167368 3.948215 2.164756 3.934387 2.166904 4.673377 5.254468 5.770669 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4.299960 2.754502 3.465851 2.760561 3.437435 3.598433 4.150699 4.992536 2.489770 3.777610 2.570741 3.808708 4.348900 0.000000 4.177901 4.770606 2.196662 3.952449 3.360313 2.162397 3.478440 2.801314 1.098234 4.306692 3.459077 2.753815 2.766289 2.920847 4.049448 4.983608 4.173775 2.472739 4.346790 3.777580 2.625600 3.808574 1.757100 0.000000 7.522662 7.451296 3.999742 2.170718 2.170684 3.337127 3.465319 3.466806 4.297379 1.096963 2.755806 2.757927 5.404349 6.428386 6.195577 2.494305 2.491191 4.145451 3.739735 4.298515 4.301940 3.751211 5.015932 5.020029 0.000000 6.504842 6.303638 3.379214 2.171114 2.170928 3.946444 2.755494 2.754025 4.299677 1.096958 3.465344 3.465689 4.512830 5.586358 5.094348 2.492350 2.495094 4.978515 2.536023 3.745078 3.743590 2.544688 5.022069 5.033059 1.762023 0.000000 6.505069 6.304002 3.379188 2.171193 3.946355 2.170834 2.755562 4.299736 2.754060 3.465351 1.096965 3.465565 4.512907 5.586423 5.094596 2.492280 4.978422 2.495067 3.745227 2.536125 5.033093 5.022032 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1.551360 2.972195 2.972204 0.000000 4.400891 4.703180 1.565254 2.969715 1.551710 2.973195 2.532084 0.000000 4.400886 4.703259 1.565242 2.969716 2.973194 1.551716 2.532086 2.536006 0.000000 6.561326 6.487433 3.001966 1.552870 1.553141 2.973740 2.535408 2.533830 3.584749 0.000000 6.561322 6.487492 3.001958 1.552876 2.973731 1.553134 2.535415 3.584743 2.533825 2.535531 0.000000 6.332177 6.723701 3.003456 2.973293 1.552930 1.552930 3.584395 2.534794 2.534798 2.536414 2.536405 0.000000 2.242091 2.335987 1.519173 3.908820 3.906153 3.906163 2.538947 2.533474 2.533481 4.393383 4.393387 4.388153 0.000000 1.385013 2.311798 2.621397 5.165044 4.657544 4.657487 3.903348 3.201809 3.201720 5.469894 5.469839 4.990014 1.409115 0.000000 2.160147 1.370035 2.665132 4.543692 5.050682 5.050785 2.999560 3.721058 3.721189 5.218903 5.218999 5.663491 1.435786 2.244493 0.000000 6.901114 6.458870 3.515082 1.108280 3.500683 3.500681 2.181172 3.970166 3.970160 2.190086 2.190084 3.978747 4.712247 6.048267 5.088873 0.000000 6.529830 6.866367 3.521765 3.500767 1.108426 3.501741 3.973450 2.183298 3.974810 2.190441 3.978471 2.190524 4.709313 5.295153 5.852586 4.349428 0.000000 6.529826 6.866464 3.521759 3.500777 3.501742 1.108426 3.973461 3.974807 2.183301 3.978483 2.190442 2.190525 4.709322 5.295060 5.852735 4.349429 4.350269 0.000000 4.758568 4.216861 2.195821 2.191861 3.367260 3.983385 1.109211 2.782981 3.503330 2.782545 3.502869 4.335521 2.775777 4.133265 2.893271 2.509108 4.184742 5.027929 0.000000 4.758565 4.216918 2.195820 2.191863 3.983382 3.367284 1.109211 3.503331 2.782997 3.502863 2.782566 4.335533 2.775783 4.133219 2.893384 2.509099 5.027923 4.184771 1.785603 0.000000 4.192543 4.811470 2.200577 3.981276 2.193627 3.369636 3.501630 1.108987 2.787749 3.502642 4.336924 2.784037 2.762705 2.910383 4.084965 5.025021 2.513416 4.187941 3.794015 4.358970 0.000000 4.426632 4.570655 2.195106 3.366511 2.198450 3.984349 2.780703 1.108390 3.502724 2.787072 4.336615 3.506023 2.762044 3.457872 3.638005 4.182964 2.520231 5.028971 2.570709 3.792391 1.782467 0.000000 4.426641 4.570812 2.195104 3.366515 3.984349 2.198448 2.780719 3.502731 1.108389 4.336621 2.787065 3.506022 2.762072 3.457745 3.638254 4.182958 5.028973 2.520222 3.792409 2.570741 3.795687 4.353528 0.000000 4.192547 4.811558 2.200576 3.981278 3.369639 2.193624 3.501637 2.787754 1.108989 4.336933 3.502632 2.784038 2.762721 2.910293 4.085095 5.025017 4.187949 2.513404 4.358973 3.794033 2.579531 3.795688 1.782464 0.000000 7.634849 7.580774 4.014587 2.195479 2.196685 3.368532 3.503800 3.503393 4.335272 1.108776 2.783699 2.786531 5.456676 6.502554 6.300542 2.525727 2.527035 4.191870 3.792194 4.355697 4.357640 3.798684 5.062034 5.061793 0.000000 6.609199 6.419338 3.389834 2.196048 2.195380 3.984576 2.785333 2.782564 4.335725 1.109014 3.504811 3.504949 4.553342 5.652827 5.183109 2.521483 2.520921 5.031930 2.571657 3.794452 3.792262 2.575550 5.060919 5.062297 1.785360 0.000000 6.609199 6.419445 3.389826 2.196047 3.984569 2.195381 2.785341 4.335722 2.782564 3.504805 1.109014 3.504946 4.553353 5.652744 5.183278 2.521465 5.031920 2.520931 3.794461 2.571681 5.062291 5.060912 2.575549 3.792259 3.794358 4.359547 0.000000 7.634847 7.580825 4.014581 2.195479 3.368524 2.196684 3.503803 4.335267 3.503394 2.783694 1.108778 2.786526 5.456679 6.502509 6.300623 2.525718 4.191857 2.527045 4.355696 3.792210 5.061787 5.062029 3.798681 4.357635 2.571287 3.794359 1.785359 0.000000 7.436037 7.787997 4.016894 3.371929 2.196347 2.196345 4.337826 3.503982 3.503986 2.788062 2.788053 1.108835 5.453256 6.098053 6.680429 4.196861 2.525491 2.525491 5.062449 5.062461 3.793704 4.361708 4.361704 3.793703 2.578277 3.798070 3.798065 2.578271 0.000000 6.211676 6.822842 3.390921 3.983515 2.195664 2.195662 4.333884 2.783594 2.783598 3.505473 3.505464 1.109406 4.543246 4.828445 5.929765 5.031631 2.522251 2.522246 5.059909 5.059922 2.571932 3.795567 3.795565 2.571933 3.798000 4.358973 4.358971 3.797996 1.784763 0.000000 2.166035 3.331303 3.070116 5.602865 4.661865 4.661730 4.543938 3.316065 3.315874 5.730977 5.730861 4.811199 2.280293 1.088129 3.320987 6.585146 5.176969 5.176754 4.880009 4.879922 2.677429 3.734890 3.734608 2.677196 6.688332 6.012958 6.012778 6.688234 5.905841 4.413559 0.000000 3.192248 2.120453 3.083593 4.356142 5.339328 5.339490 2.836587 4.189994 4.190190 5.184842 5.185006 6.032788 2.278663 3.310963 1.088234 4.672491 6.180394 6.180630 2.538717 2.538934 4.773631 4.006143 4.006515 4.773814 6.229385 5.054969 5.055256 6.229522 6.963560 6.471614 4.371958 0.000000 1.017340 2.075684 4.683729 7.144692 6.765212 6.765193 5.734701 5.254299 5.254269 7.512533 7.512511 7.149256 3.235904 2.166317 3.121344 7.915633 7.322280 7.322243 5.759999 5.759980 4.902886 5.264484 5.264447 4.902862 8.579271 7.552066 7.552036 8.579253 8.258015 6.918018 2.589827 4.100225 0.000000 1.4039615 0.4137399 0.3960564 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= 184 184 184 184 184 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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= 8001 NPrTT= 40272 LenC2= 7601 LenP2D= 26415. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 1.09D-03 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 184 184 184 184 184 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -614.518962139673 -614.555381867439 -0.036419727766 -614.809242704542 -0.253860837103 -614.813823564006 -0.004580859464 -614.831658510238 -0.017834946232 -614.832844442386 -0.001185932148 -614.832961417702 -0.000116975316 -614.832986885342 -0.000025467640 -614.832868514911 0.000118370431 -614.832869204760 -0.000000689849 -614.832869342327 -0.000000137567 -614.832869549349 -0.000000207022 -614.832869556611 -0.000000007262 -614.832869557509 -0.000000000897 -614.832869557602 -0.000000000093 -614.832869557605 -0.000000000003 -614.832869558 16 6.125800334872e+02 -3.544116770737e+03 1.259118303044e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626280. IVT= 124636 IEndB= 124636 NGot= 402653184 MDV= 251296413 LenX= 251296413 LenY= 251261376 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.31182694e-01 -9.01338924e-01 3.48143258e-05 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 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 -0.028219023 -0.029890579 0.000010028 -0.029324678 0.019690671 -0.000011822 0.024674285 0.006423558 0.000039771 -0.002105007 -0.003336673 -0.000024802 -0.001674259 0.000598562 -0.002744251 -0.001712565 0.000572032 0.002802778 -0.001375233 0.000928367 0.000000352 -0.001102265 -0.002514118 0.000374300 -0.001117841 -0.002491700 -0.000495416 0.003023726 0.001628406 0.002369055 0.003038375 0.001679259 -0.002383384 0.002468212 -0.002107041 0.000002033 0.030204179 0.009904870 -0.000008593 -0.008715320 -0.029451069 0.000006294 0.010037550 0.032780137 0.000000333 0.001430368 0.007491902 0.000001520 0.001970144 -0.003813193 0.006493295 0.001991226 -0.003819576 -0.006522462 -0.003960061 0.001835552 0.005728557 -0.003966603 0.001818675 -0.005724243 -0.003592036 -0.006536591 -0.001081406 -0.003549755 0.004300606 0.003935282 -0.003530359 0.004263592 -0.003873083 -0.003592195 -0.006542561 0.001080549 0.007769752 0.000163170 0.000148009 -0.002539217 0.003605009 0.006352957 -0.002544568 0.003609100 -0.006346881 0.007773913 0.000160526 -0.000142087 0.007740827 -0.000255317 0.000005271 -0.002533000 -0.007520205 0.000003252 0.002237018 -0.003948975 -0.000002308 0.004026001 0.004211749 0.000005371 -0.003231593 -0.003438147 0.000001733 0.032780137 0.008846259 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -614.842635618085 -614.842655884364 -0.000020266279 -614.842647441833 0.000008442531 -614.842662263032 -0.000014821199 -614.842662832790 -0.000000569759 -614.842662845410 -0.000000012620 -614.842662847909 -0.000000002498 -614.842662848334 -0.000000000426 -614.842662848371 -0.000000000036 -614.842662848371 -0.000000000001 -614.842662848 10 6.116289860633e+02 -3.516892822391e+03 1.246105605346e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626280. IVT= 124636 IEndB= 124636 NGot= 402653184 MDV= 251296413 LenX= 251296413 LenY= 251261376 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= 17391 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 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 -14.063528 -14.013603 -9.930362 -9.910771 -9.908250 -9.898473 -9.892994 -9.892989 -9.892967 -9.884122 -9.884115 -9.883384 -9.882999 -9.882306 -9.882298 -0.951174 -0.785899 -0.740836 -0.723379 -0.687800 -0.687397 -0.672731 -0.595621 -0.593504 -0.557242 -0.540011 -0.517002 -0.516598 -0.498681 -0.475581 -0.454272 -0.400702 -0.398389 -0.395421 -0.394320 -0.389180 -0.380801 -0.363808 -0.355626 -0.353542 -0.343392 -0.338677 -0.337806 -0.336999 -0.284217 -0.281072 -0.280777 -0.278217 -0.277757 -0.248855 -0.239767 -0.236474 -0.225449 -0.221998 -0.202698 -0.021758 0.030028 0.053874 0.071873 0.096414 0.107122 0.107454 0.113771 0.115951 0.122064 0.123485 0.134857 0.138999 0.141489 0.149331 0.152186 0.160983 0.166816 0.171854 0.182231 0.192538 0.195199 0.198084 0.198994 0.208077 0.212547 0.214827 0.221877 0.230073 0.231841 0.235730 0.238943 0.268988 0.269591 0.273845 0.277871 0.283505 0.291260 0.302056 0.308516 0.313724 0.327719 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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 H 1S 2S 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 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 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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 1.15926 0.83109 0.84415 0.69832 1.00679 0.93621 1.13231 0.18374 0.11980 0.43824 1.16008 0.83003 0.91101 0.80680 1.09260 0.81554 0.90698 0.21226 -0.00637 0.30705 1.17433 0.81386 0.71785 0.56618 0.85486 0.86878 0.86116 -0.05770 -0.07237 -0.06519 1.17433 0.81411 0.71817 0.59915 0.85638 0.90122 0.85289 0.03836 0.13662 0.01494 1.17433 0.81414 0.71969 0.58940 0.85737 0.86460 0.88820 0.03219 0.04742 0.10478 1.17433 0.81414 0.71969 0.58940 0.85737 0.86462 0.88819 0.03220 0.04745 0.10474 1.17429 0.81412 0.71830 0.68267 0.87257 0.86839 0.91859 0.09593 0.14243 0.25563 1.17432 0.81410 0.72061 0.67140 0.86921 0.90206 0.87916 0.09342 0.23546 0.17843 1.17432 0.81410 0.72061 0.67140 0.86921 0.90204 0.87918 0.09342 0.23542 0.17847 1.17430 0.81419 0.72083 0.64771 0.90474 0.86527 0.88392 0.20147 0.08632 0.15326 1.17430 0.81419 0.72083 0.64771 0.90474 0.86526 0.88393 0.20146 0.08629 0.15329 1.17431 0.81419 0.72066 0.65019 0.90479 0.89172 0.85716 0.20324 0.17984 0.05525 1.17435 0.81395 0.75093 0.42549 0.91732 0.88001 0.81110 -0.17070 -0.18664 0.26331 1.17432 0.81420 0.75029 0.51649 0.80669 0.96307 0.84062 0.04699 0.20438 0.25228 1.17436 0.81411 0.75926 0.57427 0.83505 0.95999 0.81268 0.10193 0.19420 0.25853 0.51877 0.28477 0.51871 0.28479 0.51871 0.28479 0.51464 0.28213 0.51464 0.28212 0.51631 0.28558 0.51437 0.27085 0.51437 0.27085 0.51631 0.28559 0.51499 0.28980 0.51482 0.29035 0.51482 0.29035 0.51499 0.28980 0.51493 0.28765 0.51499 0.29578 0.51280 0.21949 0.51545 0.22061 0.49398 0.18062 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 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 -0.349904 -0.035978 0.338242 -0.106161 -0.092116 -0.092121 -0.542912 -0.538178 -0.538177 -0.452007 -0.452001 -0.451354 0.320874 -0.369321 -0.484374 0.196462 0.196492 0.196491 0.203225 0.203235 0.198112 0.214787 0.214788 0.198104 0.195211 0.194830 0.194830 0.195210 0.197429 0.189230 0.267709 0.263945 0.325399 0.00000 5.01393325e-01 -8.92568895e-01 1.90912096e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2744 -2.2687 0.0000 2.6021 -93.1921 -85.3994 -92.2060 11.7655 -0.0002 0.0001 -2.9262 4.8664 -1.9402 11.7655 -0.0002 0.0001 -12.8216 -3.9712 -0.0031 -19.5397 -56.5103 0.0000 -0.6830 2.0387 -0.0005 -0.0002 -2852.6941 -668.8932 -548.9570 267.4581 -0.0137 14.9752 -0.0005 -0.0108 -0.0004 -574.2940 -603.8287 -212.0168 0.0011 -0.0059 -6.5084 0 -614.8426628 4.461E-9 3.16E-4 -2.1755683,3.6180615,-1.4424932,8.7473737,-0.0001675,0.0000422 C01 [X(C13H18N2)] 0.5013933 -0.8925689 0.0000191 @ 0.000891641 -0.001971993 -0.000003561 -0.000032809 0.001323801 0.000005951 0.000061016 0.000063683 0.000003792 -0.000055917 0.000163931 -0.000001402 0.000005909 -0.000125702 0.000055818 0.000003320 -0.000128429 -0.000054649 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-0.000000443 184.15249999999997 AuxInfo=1/0/N:10,11,12,7,8,9,14,15,4,5,6,13,3,1,2/E:(1,2,3)(4,5,6)(9,10,11)/CRV:7.3,8.3,12.3,15.2/rA:33NN2CCCCCCCCCCC3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;;;;;s3s4;s3s5;s3s6;s4s5;s4s6;s5s6;s3;s1s13;s2s13;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000145028 EM64L-G09RevD.01 21-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C13H18N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 184.15249999999997 0 1 AuxInfo=1/0/N:10,11,12,7,8,9,14,15,4,5,6,13,3,1,2/E:(1,2,3)(4,5,6)(9,10,11)/CRV:7.3,8.3,12.3,15.2/rA:33NN2CCCCCCCCCCC3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;;;;;s3s4;s3s5;s3s6;s4s5;s4s6;s5s6;s3;s1s13;s2s13;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1667.inp" -scrdir="/scratch/" chk=000145028-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 000145028 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.001972 0.000317 0.004164 0.001038 0.000450 0.000300 0.001800 0.001200 NO NO NO YES -7.836288e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1044.3155642163 186 432 186 55 55 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 33 33 33 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 0 184.15249999999997 AuxInfo=1/0/N:10,11,12,7,8,9,14,15,4,5,6,13,3,1,2/E:(1,2,3)(4,5,6)(9,10,11)/CRV:7.3,8.3,12.3,15.2/rA:33NN2CCCCCCCCCCC3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;;;;;s3s4;s3s5;s3s6;s4s5;s4s6;s5s6;s3;s1s13;s2s13;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.385080 0.000000 3.722866 3.807583 0.000000 6.145537 5.890688 2.559368 0.000000 5.903689 6.152821 2.564201 2.535191 0.000000 5.903690 6.152887 2.564199 2.535197 2.536300 0.000000 4.720774 4.356196 1.559231 1.551360 2.972195 2.972204 0.000000 4.400890 4.703181 1.565254 2.969716 1.551711 2.973195 2.532084 0.000000 4.400886 4.703259 1.565242 2.969716 2.973195 1.551716 2.532086 2.536006 0.000000 6.561326 6.487434 3.001967 1.552869 1.553141 2.973740 2.535408 2.533831 3.584749 0.000000 6.561321 6.487492 3.001958 1.552875 2.973731 1.553134 2.535415 3.584743 2.533825 2.535531 0.000000 6.332176 6.723702 3.003456 2.973292 1.552930 1.552930 3.584395 2.534794 2.534799 2.536414 2.536405 0.000000 2.242090 2.335987 1.519173 3.908821 3.906154 3.906164 2.538948 2.533474 2.533482 4.393384 4.393387 4.388153 0.000000 1.385013 2.311799 2.621397 5.165044 4.657544 4.657486 3.903348 3.201809 3.201720 5.469895 5.469839 4.990014 1.409115 0.000000 2.160147 1.370036 2.665131 4.543692 5.050681 5.050785 2.999560 3.721057 3.721189 5.218902 5.218998 5.663490 1.435785 2.244493 0.000000 6.901114 6.458871 3.515082 1.108280 3.500683 3.500681 2.181172 3.970166 3.970160 2.190085 2.190084 3.978747 4.712247 6.048268 5.088873 0.000000 6.529829 6.866367 3.521765 3.500767 1.108426 3.501741 3.973450 2.183298 3.974810 2.190441 3.978470 2.190524 4.709313 5.295153 5.852585 4.349428 0.000000 6.529826 6.866464 3.521759 3.500777 3.501741 1.108425 3.973461 3.974807 2.183301 3.978482 2.190442 2.190524 4.709323 5.295060 5.852735 4.349428 4.350268 0.000000 4.758567 4.216861 2.195821 2.191861 3.367260 3.983385 1.109211 2.782981 3.503330 2.782545 3.502868 4.335520 2.775777 4.133265 2.893271 2.509109 4.184741 5.027928 0.000000 4.758564 4.216917 2.195820 2.191864 3.983382 3.367284 1.109211 3.503331 2.782996 3.502863 2.782566 4.335533 2.775783 4.133219 2.893384 2.509099 5.027923 4.184771 1.785603 0.000000 4.192543 4.811471 2.200577 3.981276 2.193627 3.369636 3.501630 1.108987 2.787749 3.502643 4.336923 2.784037 2.762705 2.910383 4.084964 5.025020 2.513415 4.187941 3.794014 4.358970 0.000000 4.426632 4.570655 2.195106 3.366511 2.198451 3.984349 2.780703 1.108390 3.502724 2.787072 4.336615 3.506023 2.762044 3.457872 3.638004 4.182964 2.520231 5.028971 2.570708 3.792390 1.782467 0.000000 4.426641 4.570813 2.195104 3.366515 3.984348 2.198448 2.780719 3.502731 1.108389 4.336621 2.787064 3.506021 2.762073 3.457745 3.638255 4.182958 5.028973 2.520222 3.792409 2.570741 3.795687 4.353528 0.000000 4.192548 4.811558 2.200576 3.981278 3.369639 2.193623 3.501637 2.787755 1.108989 4.336934 3.502632 2.784038 2.762722 2.910293 4.085095 5.025017 4.187948 2.513404 4.358973 3.794033 2.579531 3.795689 1.782465 0.000000 7.634848 7.580774 4.014587 2.195479 2.196685 3.368531 3.503799 3.503393 4.335273 1.108776 2.783698 2.786531 5.456676 6.502553 6.300541 2.525726 2.527035 4.191869 3.792194 4.355697 4.357639 3.798684 5.062033 5.061793 0.000000 6.609199 6.419339 3.389835 2.196048 2.195381 3.984576 2.785334 2.782565 4.335725 1.109014 3.504811 3.504949 4.553342 5.652827 5.183108 2.521483 2.520921 5.031930 2.571657 3.794452 3.792262 2.575550 5.060919 5.062298 1.785360 0.000000 6.609199 6.419445 3.389826 2.196046 3.984568 2.195381 2.785340 4.335722 2.782564 3.504805 1.109014 3.504945 4.553353 5.652743 5.183277 2.521465 5.031919 2.520930 3.794461 2.571681 5.062291 5.060911 2.575548 3.792258 3.794357 4.359547 0.000000 7.634847 7.580826 4.014582 2.195479 3.368524 2.196684 3.503803 4.335267 3.503394 2.783694 1.108778 2.786526 5.456680 6.502509 6.300622 2.525718 4.191857 2.527044 4.355697 3.792211 5.061787 5.062029 3.798681 4.357635 2.571287 3.794359 1.785358 0.000000 7.436037 7.787997 4.016895 3.371929 2.196347 2.196344 4.337826 3.503982 3.503986 2.788062 2.788053 1.108835 5.453256 6.098053 6.680428 4.196861 2.525491 2.525491 5.062449 5.062461 3.793703 4.361709 4.361704 3.793703 2.578277 3.798070 3.798065 2.578271 0.000000 6.211676 6.822843 3.390921 3.983515 2.195664 2.195662 4.333884 2.783593 2.783598 3.505474 3.505464 1.109406 4.543246 4.828445 5.929764 5.031631 2.522251 2.522246 5.059909 5.059922 2.571931 3.795567 3.795565 2.571932 3.798001 4.358974 4.358970 3.797996 1.784764 0.000000 2.166035 3.331303 3.070115 5.602864 4.661864 4.661729 4.543938 3.316064 3.315873 5.730976 5.730860 4.811198 2.280292 1.088128 3.320986 6.585145 5.176968 5.176754 4.880008 4.879921 2.677428 3.734890 3.734608 2.677196 6.688331 6.012958 6.012777 6.688234 5.905840 4.413558 0.000000 3.192247 2.120453 3.083593 4.356142 5.339328 5.339490 2.836587 4.189994 4.190190 5.184842 5.185006 6.032788 2.278662 3.310963 1.088234 4.672491 6.180393 6.180630 2.538717 2.538934 4.773631 4.006143 4.006515 4.773815 6.229385 5.054969 5.055256 6.229522 6.963560 6.471614 4.371957 0.000000 1.017340 2.075684 4.683728 7.144692 6.765213 6.765194 5.734701 5.254299 5.254269 7.512534 7.512511 7.149257 3.235904 2.166317 3.121344 7.915634 7.322280 7.322244 5.759999 5.759980 4.902887 5.264484 5.264448 4.902863 8.579271 7.552067 7.552036 8.579254 8.258015 6.918018 2.589828 4.100225 0.000000 C13H18N2 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 0 184.15249999999997 AuxInfo=1/0/N:10,11,12,7,8,9,14,15,4,5,6,13,3,1,2/E:(1,2,3)(4,5,6)(9,10,11)/CRV:7.3,8.3,12.3,15.2/rA:33NN2CCCCCCCCCCC3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;;;;;s3s4;s3s5;s3s6;s4s5;s4s6;s5s6;s3;s1s13;s2s13;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4039616 0.4137399 0.3960564 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= 8001 NPrTT= 40272 LenC2= 7601 LenP2D= 26415. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 1.09D-03 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 184 184 184 184 184 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -614.553674501719 -614.580559496366 -0.026884994647 -614.815405503589 -0.234846007223 -614.816762385275 -0.001356881686 -614.841286968925 -0.024524583650 -614.842565075634 -0.001278106709 -614.842748579755 -0.000183504121 -614.842783649149 -0.000035069394 -614.842692701409 0.000090947741 -614.842693140335 -0.000000438926 -614.842693547351 -0.000000407016 -614.842693746353 -0.000000199002 -614.842693759282 -0.000000012929 -614.842693760856 -0.000000001575 -614.842693760882 -0.000000000026 -614.842693760918 -0.000000000036 -614.842693760896 0.000000000022 -614.842693761 17 6.116288035909e+02 -3.516892642137e+03 1.246105580569e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=154626592. IVT= 124948 IEndB= 124948 NGot= 402653184 MDV= 251296101 LenX= 251296101 LenY= 251261064 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= 17391 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 402652664 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=154511250. 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 7.21D-15 1.00D-09 XBig12= 1.81D+02 6.91D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 7.21D-15 1.00D-09 XBig12= 6.17D+01 2.58D+00. 99 vectors produced by pass 2 Test12= 7.21D-15 1.00D-09 XBig12= 2.50D-01 5.95D-02. 99 vectors produced by pass 3 Test12= 7.21D-15 1.00D-09 XBig12= 1.05D-04 2.43D-03. 58 vectors produced by pass 4 Test12= 7.21D-15 1.00D-09 XBig12= 1.45D-08 1.87D-05. 4 vectors produced by pass 5 Test12= 7.21D-15 1.00D-09 XBig12= 1.69D-12 1.17D-07. 2 vectors produced by pass 6 Test12= 7.21D-15 1.00D-09 XBig12= 9.60D-16 3.55D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 460 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 136.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 164.766 0.589 134.024 0.000 0.000 110.465 262.838 -1.060 256.402 0.000 0.000 184.963 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2254.400S 2017-07-21T22:07:49.000+02:00 -14.06353 -14.01360 -9.93036 -9.91077 -9.90825 -9.89847 -9.89300 -9.89299 -9.89297 -9.88412 -9.88412 -9.88339 -9.88300 -9.88231 -9.88230 -0.95117 -0.78590 -0.74084 -0.72338 -0.68780 -0.68740 -0.67273 -0.59562 -0.59350 -0.55724 -0.54001 -0.51700 -0.51660 -0.49868 -0.47558 -0.45428 -0.40070 -0.39839 -0.39543 -0.39432 -0.38918 -0.38080 -0.36381 -0.35563 -0.35354 -0.34339 -0.33868 -0.33781 -0.33700 -0.28422 -0.28107 -0.28078 -0.27822 -0.27776 -0.24886 -0.23977 -0.23647 -0.22545 -0.22200 -0.20270 -0.02176 0.03003 0.05387 0.07187 0.09641 0.10712 0.10745 0.11377 0.11595 0.12206 0.12348 0.13485 0.13900 0.14149 0.14933 0.15219 0.16098 0.16682 0.17185 0.18223 0.19253 0.19520 0.19808 0.19899 0.20807 0.21254 0.21483 0.22188 0.23007 0.23184 0.23573 0.23894 0.26899 0.26959 0.27385 0.27787 0.28350 0.29126 0.30206 0.30851 0.31372 0.32772 0.33964 0.34694 0.34925 0.37213 0.37834 0.38602 0.39113 0.39933 0.40699 0.42393 0.43828 0.45300 0.46480 0.46680 0.47076 0.48173 0.48952 0.48984 0.49873 0.50252 0.51393 0.51613 0.53199 0.54124 0.54969 0.55142 0.57837 0.59509 0.61124 0.63044 0.65922 0.66551 0.70165 0.70615 0.72114 0.73375 0.74356 0.80576 0.81856 0.82395 0.82819 0.84253 0.87241 0.92834 0.94736 0.94828 0.94853 0.98778 1.03742 1.04727 1.04757 1.05017 1.06778 1.06985 1.09973 1.14666 1.16693 1.17393 1.19435 1.19926 1.20981 1.21321 1.23572 1.24462 1.26722 1.27412 1.32246 1.38221 1.38534 1.39127 1.45276 1.49077 1.51187 1.51810 22.38448 22.53004 22.58453 22.59991 22.60449 22.64358 22.68209 22.68376 22.69246 22.70109 22.70186 22.72083 22.76903 31.41085 31.51057 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 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 -0.349901 -0.035978 0.338198 -0.106333 -0.092104 -0.092109 -0.542805 -0.538212 -0.538211 -0.451929 -0.451923 -0.451405 0.320825 -0.369301 -0.484392 0.196480 0.196502 0.196502 0.203229 0.203238 0.198124 0.214806 0.214807 0.198116 0.195205 0.194822 0.194823 0.195203 0.197433 0.189238 0.267702 0.263952 0.325399 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 N N C C C C C C C C C C C C C -0.024502 -0.035978 0.338198 0.090147 0.104398 0.104393 -0.136338 -0.125282 -0.125288 -0.061902 -0.061898 -0.064734 0.320825 -0.101598 -0.220440 0.00000 4.89557155e-01 -8.99123463e-01 1.88425948e-05 1.64765824e+02 5.88784109e-01 1.34024427e+02 3.88922489e-04 4.28342542e-05 1.10464829e+02 -25.7377 -0.0008 -0.0004 0.0005 4.1062 15.3783 20.1031 100.2941 127.3601 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.5156 100.2905 127.3340 276.1445 276.3306 279.5250 296.4210 376.8586 377.5088 401.7267 405.2307 433.3707 437.2041 448.3633 585.0200 635.4898 635.5929 658.5484 667.8416 679.5143 757.9073 785.5236 805.1779 812.6905 829.9571 843.0071 869.0787 869.9685 872.6556 915.3008 937.7050 940.3152 954.7370 969.1596 969.7475 981.5941 1009.5744 1045.2292 1045.9328 1047.9942 1063.8558 1101.8152 1102.0763 1103.5957 1103.9090 1110.8352 1131.3077 1177.8188 1181.6706 1210.1897 1246.2373 1252.9765 1279.7334 1284.7589 1286.5662 1289.9805 1303.4573 1310.4504 1312.3854 1322.8917 1323.0745 1338.7626 1341.2528 1353.7547 1358.0843 1358.8313 1370.0177 1431.9818 1449.0653 1449.8967 1459.6736 1460.3949 1464.8440 1481.1440 1546.0093 2955.3509 2957.1524 2957.3627 2959.5955 2960.2314 2963.2557 2988.8266 2989.5539 3002.0892 3012.8953 3013.0723 3014.9585 3024.0741 3024.0879 3025.8985 3221.9810 3228.2679 3618.1212 3.8598 4.2026 3.7785 2.5014 2.4483 5.4714 1.9561 3.2153 3.3359 3.7224 2.4238 1.9298 2.4825 1.6527 2.5342 3.4570 3.8603 1.5699 4.1239 2.5582 4.3790 1.6700 2.7391 2.3624 3.7363 1.3737 1.5721 1.5821 1.5833 5.7784 2.0810 2.0832 3.8747 2.2086 2.1877 2.3760 2.3084 1.8406 1.8566 1.7229 4.3566 1.2507 1.3429 1.5972 1.0706 1.0128 1.8778 1.2204 1.2041 1.5812 1.5735 1.5533 2.4799 1.8081 1.9542 1.8891 2.4243 1.5631 1.8672 2.8697 1.3129 1.4811 1.4709 1.5889 1.5803 1.6222 3.8403 1.8908 1.0818 1.0841 1.0933 1.0912 1.0934 1.0916 4.3945 1.0601 1.0632 1.0612 1.0622 1.0603 1.0611 1.0831 1.0835 1.0830 1.1031 1.1031 1.1033 1.1020 1.1023 1.1020 1.0978 1.0984 1.0825 0.0004 0.0249 0.0361 0.1124 0.1101 0.2519 0.1013 0.2690 0.2801 0.3539 0.2345 0.2135 0.2796 0.1958 0.5110 0.8226 0.9188 0.4011 1.0837 0.6960 1.4820 0.6071 1.0463 0.9193 1.5163 0.5752 0.6996 0.7055 0.7104 2.8522 1.0781 1.0853 2.0809 1.2223 1.2122 1.3488 1.3862 1.1847 1.1967 1.1149 2.9051 0.8946 0.9610 1.1461 0.7687 0.7364 1.4160 0.9975 0.9906 1.3644 1.4399 1.4368 2.3929 1.7584 1.9058 1.8521 2.4267 1.5815 1.8948 2.9589 1.3541 1.5641 1.5590 1.7156 1.7173 1.7647 4.2469 2.2844 1.3384 1.3428 1.3725 1.3711 1.3823 1.4109 6.1884 5.4552 5.4777 5.4683 5.4816 5.4743 5.4895 5.7008 5.7053 5.7510 5.9000 5.9005 5.9087 5.9377 5.9392 5.9451 6.7149 6.7442 8.3490 3.2272 0.3507 0.8972 0.4753 0.4722 0.0205 0.0190 0.0358 0.1017 0.4131 0.1101 0.0193 0.0996 0.0574 48.4197 0.0982 0.0395 23.2614 3.0363 54.8071 1.4978 23.2174 2.0650 0.7795 1.5277 27.8057 0.0018 0.1611 0.0690 16.4275 0.4782 0.0062 8.5580 3.7230 4.1122 24.0756 17.8356 0.1685 0.0110 0.0310 7.9995 3.4004 4.1447 2.8731 0.5848 0.0482 15.0657 0.8208 0.6657 0.8833 0.1376 0.0067 6.0185 0.0185 1.4740 0.0025 7.7454 0.8686 2.7485 0.1735 0.0001 3.6607 2.1952 1.7783 0.1930 0.7494 4.0750 10.8812 0.0677 0.5103 17.0131 16.8355 15.4066 0.3052 2.1063 22.4825 19.0683 15.3497 14.5878 16.4126 94.5519 156.9220 158.0659 42.6730 1.2447 3.0102 0.0452 78.0700 101.3048 67.2770 1.3542 1.1199 70.8537 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 0.00 0.00 0.13 0.00 0.00 -0.21 0.00 0.00 0.03 0.00 0.00 0.06 0.01 -0.06 -0.03 -0.01 0.06 -0.03 0.00 0.00 0.08 0.01 -0.05 -0.02 -0.01 0.05 -0.02 0.01 -0.06 0.02 -0.01 0.06 0.02 0.00 0.00 -0.07 0.00 0.00 0.03 0.00 0.00 0.28 0.00 0.00 -0.27 0.00 0.00 0.10 0.03 -0.10 -0.06 -0.03 0.10 -0.06 0.00 -0.03 0.10 0.00 0.03 0.10 0.02 -0.06 -0.05 0.03 -0.09 0.01 -0.03 0.09 0.01 -0.02 0.06 -0.05 0.01 -0.06 0.01 0.02 -0.10 0.05 -0.02 0.10 0.05 -0.01 0.06 0.01 0.00 0.00 -0.09 0.00 0.00 -0.12 0.00 0.00 0.54 0.00 0.00 -0.51 0.00 0.00 0.23 0.00 0.00 0.23 0.00 0.00 0.19 0.00 0.00 -0.16 0.00 0.00 0.02 -0.10 -0.01 0.01 0.10 0.01 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