Gaussian 09 GINC-KIMIK2076 CBGUSER 000218499 EM64L-G09RevD.01 29-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 258.21269999999987 0 1 AuxInfo=1/0/N:11,13,17,18,19,21,14,16,15,20,8,7,9,6,12,10,5,4,3,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,18.3,19.2/rA:40NNN2C3CC3CCC3C3CC3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s2;s1s4;s4;s1;s6s7;s6;s2s9;s7;s3s5;s2;s9;s10;s12;s14;s15s17;s16;s3;s19s20;s5;s7;s8;s8;s1;s11;s11;s11;s13;s13;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3091.inp" -scrdir="/scratch/" chk=000218499.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000218499 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 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 1 2 2 2 3 3 4 4 5 5 6 6 7 7 7 8 8 9 9 10 11 11 11 12 13 13 13 14 14 15 15 16 16 17 17 18 19 19 20 20 21 5 7 26 4 10 13 12 20 5 6 12 22 8 9 8 11 23 24 25 10 14 15 27 28 29 16 30 31 32 17 33 18 34 19 35 18 36 37 21 38 21 39 40 1.4968 1.4987 1.0268 1.4065 1.4037 1.4656 1.3641 1.3586 1.5013 1.3949 1.528 1.1314 1.4822 1.4341 1.5523 1.5304 1.128 1.1076 1.1095 1.4408 1.4095 1.4131 1.0951 1.0954 1.0992 1.4066 1.1036 1.1057 1.1078 1.3818 1.0871 1.3808 1.0843 1.3954 1.0943 1.4225 1.0875 1.089 1.3989 1.0898 1.4033 1.0957 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 5 5 7 4 4 10 12 2 2 5 1 1 1 4 4 12 4 4 8 1 1 1 8 8 11 6 6 6 7 7 24 6 6 10 2 2 9 7 7 7 27 27 28 3 3 5 2 2 2 30 30 31 9 9 17 10 10 18 12 12 19 14 14 18 15 15 17 16 16 21 3 3 21 19 19 20 1 1 1 2 2 2 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 7 26 26 10 13 13 20 5 6 6 4 12 22 12 22 22 8 9 9 8 11 23 11 23 23 7 24 25 24 25 25 10 14 14 9 15 15 27 28 29 28 29 29 5 16 16 30 31 32 31 32 32 17 33 33 18 34 34 19 35 35 18 36 36 17 37 37 21 38 38 21 39 39 20 40 40 114.985 108.7626 109.816 108.2254 126.2914 125.4052 118.3422 126.3669 109.3842 124.2294 112.0045 109.6076 107.0586 110.7654 109.2544 108.0006 122.9419 107.7181 129.3256 113.415 108.3303 106.6217 110.8803 108.1551 109.2961 110.0295 110.8761 109.6584 109.8361 110.8533 105.5093 106.844 134.048 119.108 107.8159 130.6497 121.5321 111.1 112.5577 110.7819 107.5456 107.5843 107.0362 114.6125 121.9863 123.3963 110.703 110.9811 111.1635 108.5819 107.9276 107.3523 118.9304 119.5702 121.4994 117.4486 120.7173 121.8339 118.9667 119.7635 121.2659 121.3175 120.2611 118.4214 121.663 119.9651 118.3718 119.5071 120.2184 120.2745 122.762 115.869 121.3689 118.4298 120.9288 120.6413 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 26 26 26 5 5 5 26 26 26 10 10 13 13 4 4 13 13 4 4 4 10 10 10 20 20 12 12 2 2 2 6 6 6 2 2 5 5 1 1 4 4 22 22 4 4 4 9 9 9 4 4 8 8 1 1 1 11 11 11 23 23 23 1 1 1 8 8 8 23 23 23 6 6 14 14 6 6 10 10 2 2 9 9 3 3 5 5 9 9 33 33 10 10 34 34 12 12 35 35 14 14 36 36 16 16 38 38 3 3 39 39 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 5 5 5 5 5 5 7 7 7 7 7 7 4 4 4 4 10 10 10 10 13 13 13 13 13 13 12 12 20 20 5 5 5 5 5 5 6 6 6 6 12 12 12 12 12 12 8 8 8 8 8 8 9 9 9 9 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 18 18 18 18 21 21 21 21 21 21 21 21 4 12 22 4 12 22 8 11 23 8 11 23 5 6 5 6 9 15 9 15 30 31 32 30 31 32 5 16 21 39 1 12 22 1 12 22 8 9 8 9 3 16 3 16 3 16 7 24 25 7 24 25 10 14 10 14 6 24 25 6 24 25 6 24 25 27 28 29 27 28 29 27 28 29 2 15 2 15 17 33 17 33 18 34 18 34 19 35 19 35 18 36 18 36 17 37 17 37 21 38 21 38 15 37 15 37 20 40 20 40 19 40 19 40 -35.4135 87.9466 -155.152 88.1793 -148.4607 -31.5593 56.2839 179.8318 -62.6392 -66.7479 56.8001 174.329 179.5469 1.1051 -3.5379 178.0202 -1.1049 179.4504 -178.0544 2.501 142.1399 -97.2111 22.1945 -41.4556 79.1934 -161.401 -179.895 0.8808 -0.3689 179.5282 -170.2905 67.0042 -51.8463 7.9317 -114.7736 126.3759 178.0823 -0.6549 -0.4002 -179.1374 129.2333 -51.5549 -106.6797 72.5321 12.926 -167.8622 18.6752 140.383 -103.5044 -162.8799 -41.1721 74.9405 -0.0314 179.9362 -178.6614 1.3062 -45.3197 -167.6446 76.1493 -167.4605 70.2146 -45.9914 72.7182 -49.6067 -165.8127 172.5708 -66.753 53.0465 -62.369 58.3072 178.1068 56.7681 177.4443 -62.7562 0.7014 -179.793 -179.2719 0.2337 179.8833 -0.118 -0.1522 179.8465 179.2178 -0.9246 -0.1619 179.6957 -0.8572 179.8609 179.9876 0.7057 0.0101 -179.9677 -179.9885 0.0337 0.015 179.9692 -179.8409 0.1133 0.3028 -179.6962 179.5735 -0.4255 0.0619 -179.8929 -179.9599 0.0853 0.1797 -179.7341 -179.8213 0.2648 -0.1555 179.7586 179.9528 -0.133 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 240 240 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 40 40 40 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= 13530 NPrTT= 69133 LenC2= 12229 LenP2D= 39487. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 5.55D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00041 0.00221 0.00336 0.00415 0.00567 0.00891 0.01272 0.01286 0.01720 0.01747 0.01771 0.01909 0.01964 0.02018 0.02029 0.02073 0.02079 0.02097 0.02108 0.02130 0.02155 0.02159 0.02202 0.02228 0.02429 0.02557 0.02783 0.03366 0.03945 0.04654 0.05524 0.05572 0.05590 0.05751 0.06051 0.06409 0.07005 0.07283 0.07404 0.09022 0.09180 0.10786 0.14989 0.15353 0.15839 0.15962 0.15976 0.15996 0.15999 0.16000 0.16000 0.16002 0.16008 0.16017 0.16027 0.16037 0.16122 0.16440 0.18886 0.19371 0.21943 0.22002 0.22333 0.22630 0.23336 0.24222 0.24595 0.24899 0.25067 0.25629 0.26417 0.26768 0.29195 0.29493 0.30090 0.30466 0.31263 0.31476 0.32597 0.32773 0.32866 0.32984 0.33068 0.33279 0.33790 0.34145 0.34163 0.34205 0.34244 0.34821 0.34893 0.35001 0.35130 0.35210 0.35373 0.35645 0.35919 0.36310 0.38247 0.40725 0.41263 0.41722 0.41962 0.43173 0.43254 0.43562 0.44227 0.45112 0.45524 0.45883 0.47395 0.48649 0.51479 0.53358 RFO step: Lambda=-8.89857921D-08. 1 2 0.00125837 0.00000098 0.00000092 0.00000073 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 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 2.82097 2.81131 1.94400 2.66719 2.65068 2.76661 2.58940 2.57738 2.86034 2.63849 2.90717 2.09320 2.85393 2.73757 2.95222 2.90616 2.09492 2.09564 2.10059 2.72772 2.68221 2.66831 2.08847 2.09414 2.08498 2.67868 2.09068 2.09027 2.07978 2.66394 2.07145 2.66657 2.07036 2.66815 2.06912 2.69522 2.07095 2.07107 2.67156 2.07021 2.67209 2.07210 2.06867 2.03194 1.94332 1.94826 1.88822 2.21774 2.17699 2.05935 2.18604 1.91763 2.17951 1.92800 1.91376 1.86007 1.98470 1.93748 1.83377 2.13733 1.86859 2.27721 1.97267 1.90086 1.86035 1.95358 1.87915 1.89327 1.91842 1.93764 1.93420 1.90951 1.90787 1.85503 1.86643 2.34077 2.07598 1.88388 2.26599 2.13330 1.93427 1.93485 1.92924 1.87744 1.89916 1.88730 2.01359 2.13340 2.13588 1.93576 1.93681 1.91771 1.89465 1.89252 1.88506 2.07760 2.10405 2.10153 2.05185 2.12391 2.10742 2.07856 2.08870 2.11585 2.11319 2.09033 2.07967 2.11444 2.08530 2.08344 2.07653 2.10204 2.10460 2.15419 2.02117 2.10782 2.06360 2.11909 2.10041 -0.66917 1.53157 -2.77555 1.59096 -2.49148 -0.51541 1.00883 -3.09144 -1.05207 -1.24895 0.93397 2.97334 3.13857 -0.00521 0.01959 -3.12419 0.00102 -3.13492 3.12066 -0.01529 2.07851 -2.09723 -0.01367 -1.03695 1.07051 -3.12913 -3.08213 0.03297 -0.00111 -3.13810 -2.97395 1.14888 -0.91445 0.17015 -1.99020 2.22965 3.13837 0.00720 -0.00540 -3.13658 1.62036 -1.49470 -2.49477 0.67336 -0.37268 2.79544 0.29300 2.40810 -1.81781 -2.86169 -0.74658 1.31070 -0.00640 3.13632 -3.13644 0.00628 -0.76036 -2.89226 1.36621 -2.91444 1.23685 -0.78787 1.28953 -0.84237 -2.86709 3.13047 -1.06919 1.02339 -0.95867 1.12484 -3.06576 1.11220 -3.08747 -0.99489 0.00331 3.13978 -3.13921 -0.00274 3.14153 -0.00305 0.00117 3.13978 3.13803 -0.00399 0.00279 -3.13923 -0.04113 3.08705 3.07211 -0.08289 0.00019 3.14106 -3.13842 0.00245 -0.00136 3.14051 3.14066 -0.00066 0.01679 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-0.00016 0.00008 0.00005 -0.00008 0.00002 0.00005 0.00010 -0.00011 0.00004 0.00002 0.00008 0.00002 -0.00003 0.00002 0.00005 -0.00001 0.00003 -0.00004 0.00000 -0.00005 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00013 0.00000 0.00001 -0.00001 -0.00005 -0.00001 -0.00004 -0.00001 0.00008 0.00003 0.00003 0.00000 0.00000 -0.00008 0.00000 0.00008 0.00001 -0.00001 0.00006 -0.00003 -0.00005 0.00000 -0.00021 0.00015 -0.00004 0.00028 0.00002 -0.00030 0.00013 -0.00006 -0.00002 -0.00019 0.00024 -0.00009 0.00022 -0.00003 -0.00018 -0.00018 0.00001 0.00005 0.00005 0.00005 0.00002 -0.00013 -0.00005 0.00008 0.00022 -0.00022 0.00011 0.00001 -0.00005 0.00004 0.00000 0.00002 -0.00001 -0.00001 0.00003 -0.00009 -0.00002 0.00006 0.00004 0.00005 0.00001 -0.00004 0.00009 -0.00009 -0.00007 -0.00011 0.00024 -0.00006 -0.00003 -0.00003 0.00006 -0.00002 0.00006 -0.00005 0.00002 0.00011 -0.00013 0.00000 0.00006 -0.00006 0.00002 0.00001 -0.00004 -0.00002 -0.00007 0.00009 0.00004 0.00005 -0.00009 -0.00002 0.00005 -0.00003 -0.00010 -0.00030 -0.00046 -0.00015 -0.00035 -0.00050 0.00009 0.00004 0.00009 0.00012 0.00007 0.00012 0.00076 -0.00058 0.00335 0.00201 0.00087 0.00038 -0.00165 -0.00214 -0.00353 -0.00366 -0.00384 -0.00053 -0.00067 -0.00084 -0.00042 0.00018 -0.00013 -0.00015 -0.00113 -0.00100 -0.00092 0.00040 0.00053 0.00061 0.00049 0.00005 -0.00084 -0.00128 0.00075 0.00014 0.00073 0.00013 0.00085 0.00025 0.00081 0.00097 0.00112 0.00137 0.00152 0.00167 0.00048 0.00029 -0.00002 -0.00020 -0.00037 -0.00037 -0.00049 -0.00029 -0.00029 -0.00041 -0.00037 -0.00037 -0.00050 -0.00030 -0.00031 -0.00030 -0.00048 -0.00049 -0.00048 -0.00038 -0.00039 -0.00038 -0.00083 -0.00039 -0.00068 -0.00024 0.00034 0.00019 0.00014 -0.00001 0.00075 0.00048 0.00020 -0.00006 -0.00014 -0.00019 0.00051 0.00046 -0.00002 -0.00006 0.00013 0.00009 -0.00007 -0.00012 0.00019 0.00014 0.00005 -0.00004 0.00010 0.00001 -0.00002 0.00003 0.00003 0.00007 0.00000 -0.00011 0.00009 -0.00002 0.00004 0.00016 0.00006 0.00017 2.82081 2.81139 1.94405 2.66711 2.65070 2.76666 2.58950 2.57727 2.86038 2.63851 2.90725 2.09322 2.85390 2.73759 2.95227 2.90614 2.09496 2.09561 2.10059 2.72767 2.68222 2.66831 2.08846 2.09414 2.08497 2.67855 2.09068 2.09028 2.07977 2.66388 2.07144 2.66653 2.07035 2.66823 2.06914 2.69525 2.07094 2.07107 2.67148 2.07020 2.67217 2.07212 2.06866 2.03200 1.94330 1.94821 1.88822 2.21753 2.17714 2.05931 2.18632 1.91765 2.17921 1.92813 1.91370 1.86005 1.98451 1.93772 1.83368 2.13755 1.86856 2.27702 1.97250 1.90088 1.86041 1.95363 1.87920 1.89329 1.91830 1.93759 1.93428 1.90972 1.90765 1.85513 1.86644 2.34072 2.07602 1.88388 2.26600 2.13329 1.93425 1.93487 1.92914 1.87743 1.89922 1.88735 2.01364 2.13341 2.13584 1.93585 1.93672 1.91764 1.89454 1.89276 1.88500 2.07757 2.10403 2.10159 2.05183 2.12398 2.10737 2.07858 2.08881 2.11572 2.11318 2.09039 2.07961 2.11447 2.08532 2.08340 2.07651 2.10197 2.10469 2.15423 2.02122 2.10773 2.06358 2.11914 2.10038 -0.66928 1.53126 -2.77601 1.59082 -2.49183 -0.51591 1.00891 -3.09141 -1.05198 -1.24883 0.93404 2.97347 3.13933 -0.00579 0.02294 -3.12218 0.00189 -3.13454 3.11901 -0.01743 2.07498 -2.10089 -0.01751 -1.03748 1.06984 -3.12996 -3.08255 0.03315 -0.00124 -3.13825 -2.97508 1.14788 -0.91537 0.17055 -1.98968 2.23026 3.13887 0.00725 -0.00624 -3.13785 1.62111 -1.49456 -2.49404 0.67348 -0.37183 2.79569 0.29381 2.40907 -1.81669 -2.86032 -0.74506 1.31237 -0.00592 3.13661 -3.13645 0.00609 -0.76073 -2.89262 1.36572 -2.91473 1.23656 -0.78829 1.28915 -0.84274 -2.86759 3.13018 -1.06951 1.02308 -0.95915 1.12435 -3.06625 1.11182 -3.08786 -0.99527 0.00248 3.13939 -3.13989 -0.00298 -3.14132 -0.00286 0.00131 3.13977 3.13879 -0.00350 0.00299 -3.13930 -0.04128 3.08685 3.07262 -0.08243 0.00018 3.14100 -3.13829 0.00254 -0.00143 3.14038 3.14085 -0.00052 0.01684 -3.13122 -3.11107 0.02404 -0.00012 3.14125 -3.14096 0.00042 0.01279 3.14071 -3.12231 0.00560 -0.02159 3.13353 3.11520 -0.01286 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000055 0.000012 0.006381 0.001258 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.171509e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 1 2 2 2 3 3 4 4 5 5 6 6 7 7 7 8 8 9 9 10 11 11 11 12 13 13 13 14 14 15 15 16 16 17 17 18 19 19 20 20 21 5 7 26 4 10 13 12 20 5 6 12 22 8 9 8 11 23 24 25 10 14 15 27 28 29 16 30 31 32 17 33 18 34 19 35 18 36 37 21 38 21 39 40 1.4928 1.4877 1.0287 1.4114 1.4027 1.464 1.3702 1.3639 1.5136 1.3962 1.5384 1.1077 1.5102 1.4487 1.5622 1.5379 1.1086 1.109 1.1116 1.4434 1.4194 1.412 1.1052 1.1082 1.1033 1.4175 1.1063 1.1061 1.1006 1.4097 1.0962 1.4111 1.0956 1.4119 1.0949 1.4262 1.0959 1.096 1.4137 1.0955 1.414 1.0965 1.0947 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 5 5 7 4 4 10 12 2 2 5 1 1 1 4 4 12 4 4 8 1 1 1 8 8 11 6 6 6 7 7 24 6 6 10 2 2 9 7 7 7 27 27 28 3 3 5 2 2 2 30 30 31 9 9 17 10 10 18 12 12 19 14 14 18 15 15 17 16 16 21 3 3 21 19 19 20 1 1 1 2 2 2 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 7 26 26 10 13 13 20 5 6 6 4 12 22 12 22 22 8 9 9 8 11 23 11 23 23 7 24 25 24 25 25 10 14 14 9 15 15 27 28 29 28 29 29 5 16 16 30 31 32 31 32 32 17 33 33 18 34 34 19 35 35 18 36 36 17 37 37 21 38 38 21 39 39 20 40 40 116.4215 111.3442 111.6273 108.187 127.0674 124.7321 117.9918 125.2508 109.8722 124.877 110.4664 109.6504 106.574 113.715 111.0093 105.0675 122.4601 107.0623 130.4743 113.0259 108.9115 106.5904 111.9319 107.6675 108.4763 109.9175 111.0186 110.8217 109.4067 109.3127 106.2852 106.9385 134.1164 118.945 107.9384 129.8316 122.2292 110.8254 110.8585 110.5371 107.5696 108.814 108.1345 115.3702 122.235 122.3766 110.9111 110.9709 109.8766 108.5552 108.4336 108.0058 119.0377 120.5533 120.4088 117.5625 121.6912 120.7462 119.0925 119.6736 121.2293 121.0766 119.7672 119.1562 121.1488 119.4791 119.3721 118.9762 120.4382 120.5846 123.4261 115.8044 120.7689 118.2353 121.4152 120.3449 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 7 7 7 26 26 26 5 5 5 26 26 26 10 10 13 13 4 4 13 13 4 4 4 10 10 10 20 20 12 12 2 2 2 6 6 6 2 2 5 5 1 1 4 4 22 22 4 4 4 9 9 9 4 4 8 8 1 1 1 11 11 11 23 23 23 1 1 1 8 8 8 23 23 23 6 6 14 14 6 6 10 10 2 2 9 9 3 3 5 5 9 9 33 33 10 10 34 34 12 12 35 35 14 14 36 36 16 16 38 38 3 3 39 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 5 5 5 5 5 5 7 7 7 7 7 7 4 4 4 4 10 10 10 10 13 13 13 13 13 13 12 12 20 20 5 5 5 5 5 5 6 6 6 6 12 12 12 12 12 12 8 8 8 8 8 8 9 9 9 9 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 18 18 18 18 21 21 21 21 21 21 21 4 12 22 4 12 22 8 11 23 8 11 23 5 6 5 6 9 15 9 15 30 31 32 30 31 32 5 16 21 39 1 12 22 1 12 22 8 9 8 9 3 16 3 16 3 16 7 24 25 7 24 25 10 14 10 14 6 24 25 6 24 25 6 24 25 27 28 29 27 28 29 27 28 29 2 15 2 15 17 33 17 33 18 34 18 34 19 35 19 35 18 36 18 36 17 37 17 37 21 38 21 38 15 37 15 37 20 40 20 40 19 40 19 -38.3408 87.7523 -159.0272 91.1555 -142.7514 -29.531 57.8014 -177.1267 -60.2791 -71.5594 53.5125 170.3601 179.827 -0.2983 1.1227 -179.0027 0.0586 -179.618 178.8007 -0.8759 119.0896 -120.1622 -0.7835 -59.4126 61.3356 -179.2857 -176.5931 1.8889 -0.0634 -179.7999 -170.3951 65.826 -52.394 9.7487 -114.0303 127.7498 179.8154 0.4123 -0.3094 -179.7125 92.8395 -85.6401 -142.9398 38.5805 -21.3532 160.1671 16.7875 137.974 -104.1526 -163.9627 -42.7761 75.0973 -0.3666 179.698 -179.7045 0.36 -43.5655 -165.7142 78.2779 -166.9852 70.8661 -45.1418 73.8845 -48.2642 -164.2721 179.363 -61.2603 58.6357 -54.9279 64.4488 -175.6552 63.7241 -176.8992 -57.0032 0.1895 179.896 -179.8634 -0.157 -180.0035 -0.1745 0.067 179.8961 179.7961 -0.2284 0.1599 -179.8647 -2.3568 176.8748 176.0191 -4.7492 0.011 179.9697 -179.8182 0.1404 -0.0777 179.9377 179.9467 -0.038 0.9622 -179.4037 -178.2571 1.3771 -0.0061 179.9786 -179.965 0.0197 0.7332 179.9557 -178.9004 0.3221 -1.2397 179.5292 178.4843 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 258.21269999999987 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0.09391 0.19856 0.22453 1.17429 0.81407 0.74714 0.51606 0.89846 0.93460 0.81900 0.06074 0.18082 0.23148 1.17434 0.81396 0.75507 0.50696 0.84622 0.89427 0.89461 0.12840 0.17435 0.06188 1.17436 0.81413 0.75125 0.51398 0.91389 0.90706 0.80692 0.15059 -0.01313 0.24081 1.17437 0.81413 0.75233 0.52293 0.90818 0.91513 0.80041 0.10547 0.03050 0.20903 1.17440 0.81410 0.75902 0.51066 0.83029 0.87034 0.91525 0.13198 0.04887 0.16206 1.17441 0.81415 0.76915 0.49542 0.81319 0.88407 0.89187 0.18606 0.18353 0.17157 1.17437 0.81415 0.75592 0.50755 0.85180 0.88061 0.89638 0.18988 0.08055 0.02886 0.50181 0.24290 0.51693 0.28574 0.51236 0.27281 0.51181 0.27303 0.50807 0.23431 0.51416 0.26839 0.51462 0.27583 0.51110 0.24274 0.51199 0.26273 0.51088 0.25204 0.50464 0.22356 0.52084 0.24266 0.52102 0.24025 0.51692 0.27578 0.52063 0.25768 0.51973 0.25842 0.51764 0.24301 0.51725 0.24348 0.51741 0.24840 1.4046 0.2373 0.8339 1.6507 -124.6730 -109.8707 -121.5289 3.4703 7.2046 -0.7643 -5.9821 8.8201 -2.8380 3.4703 7.2046 -0.7643 -1.9557 16.5026 13.2881 -6.9468 37.7502 58.3065 10.3051 -8.6716 2.5983 9.3585 -5037.8530 -2458.7310 -687.9338 51.8316 173.0977 -44.7624 -69.1695 206.0605 -35.9179 -1176.6196 -976.4778 -530.6251 -6.2353 59.8733 -19.5474 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 258.21269999999987 AuxInfo=1/0/N:11,13,17,18,19,21,14,16,15,20,8,7,9,6,12,10,5,4,3,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,18.3,19.2/rA:40NNN2C3CC3CCC3C3CC3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s2;s1s4;s4;s1;s6s7;s6;s2s9;s7;s3s5;s2;s9;s10;s12;s14;s15s17;s16;s3;s19s20;s5;s7;s8;s8;s1;s11;s11;s11;s13;s13;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.819288 0.000000 3.253549 4.238099 0.000000 2.469743 1.411417 3.697027 0.000000 1.492794 2.597921 2.459815 1.513627 0.000000 2.853380 2.298107 4.883616 1.396228 2.580201 0.000000 1.487679 4.225361 4.345495 2.833062 2.533379 2.515741 0.000000 2.544006 3.739815 5.315761 2.548279 3.072486 1.510236 1.562249 0.000000 4.273258 2.301793 5.917428 2.288015 3.757411 1.448661 3.921729 2.686947 0.000000 4.702390 1.402680 5.570820 2.279355 3.743245 2.323922 4.739852 3.810360 1.443450 0.000000 2.461964 5.715571 5.373301 4.313613 3.848800 3.876452 1.537872 2.569122 5.219204 6.174363 0.000000 2.477838 3.266090 1.370250 2.555545 1.538407 3.633060 3.295873 4.108304 4.677177 4.480460 4.543729 0.000000 4.609517 1.464029 4.008616 2.574197 3.168281 3.717624 5.320151 5.088782 3.718489 2.539861 6.794238 3.443254 0.000000 5.470038 3.633804 7.307057 3.693519 5.129962 2.641194 4.867743 3.419484 1.419366 2.466018 5.965593 6.034270 4.970866 0.000000 6.106256 2.549228 6.708492 3.664870 5.082152 3.676214 6.131453 5.114559 2.500252 1.412011 7.549790 5.699783 3.143532 2.883811 0.000000 3.315208 3.605905 2.441091 3.034121 2.590643 3.798805 3.561191 4.252645 4.671395 4.554271 4.834114 1.417497 3.926362 5.888202 5.678565 0.000000 6.697613 4.185796 8.194724 4.653138 6.157066 3.853472 6.210475 4.803905 2.438079 2.802365 7.361987 6.971725 5.286052 1.409695 2.471314 6.778402 0.000000 6.964108 3.768528 7.937453 4.641675 6.137272 4.252127 6.741111 5.498143 2.834906 2.414298 8.049001 6.830978 4.539447 2.469226 1.411086 6.689242 1.426249 0.000000 4.522085 4.823206 2.836296 4.416789 3.870472 5.189150 4.770198 5.583945 5.979340 5.763493 5.868941 2.439070 4.874242 7.138447 6.750669 1.411923 7.942596 7.773025 0.000000 4.422670 5.254412 1.363891 4.835769 3.721735 5.971954 5.331016 6.377566 6.940541 6.540697 6.277711 2.343518 4.885988 8.293771 7.584920 2.766757 9.128527 8.818296 2.426831 0.000000 4.985515 5.550711 2.446295 5.178263 4.321556 6.150731 5.550620 6.538656 7.020654 6.676125 6.529461 2.786095 5.308158 8.274453 7.655311 2.434367 9.071085 8.798058 1.413729 1.414010 0.000000 2.097312 2.893220 2.456620 2.172600 1.107672 3.342292 3.412924 3.904446 4.376590 4.148647 4.545799 2.116504 3.083642 5.760132 5.383252 3.416205 6.688396 6.531134 4.544504 3.814285 4.709970 0.000000 2.093788 4.334543 4.124540 3.054561 2.756982 2.850036 1.108586 2.172743 4.139392 4.865403 2.162082 2.995501 5.359753 5.081025 6.214797 2.850680 6.364994 6.844366 3.933218 4.888184 4.850748 3.788116 0.000000 3.472392 4.410676 6.076546 3.366439 3.994277 2.170720 2.195845 1.108967 2.953688 4.238172 2.902866 4.801687 5.808500 3.306763 5.415639 4.641899 4.694194 5.579467 5.869812 7.009397 6.969224 4.916774 2.424642 0.000000 2.949656 4.304614 5.990821 3.180181 3.649972 2.170228 2.196563 1.111584 3.130966 4.294370 2.701079 4.897878 5.635476 3.664441 5.529126 5.240383 5.029992 5.811784 6.589803 7.147910 7.452410 4.257718 3.079880 1.776732 0.000000 1.028719 4.227351 3.863668 2.954131 2.098706 3.256047 2.097514 2.872606 4.612449 5.063590 2.640259 3.303524 4.985297 5.749351 6.436255 4.291016 6.971742 7.262442 5.489325 5.109689 5.839553 2.245285 2.968783 3.893210 2.884769 0.000000 3.431825 6.281735 6.257934 4.929658 4.700406 4.235793 2.189736 2.787200 5.428442 6.543451 1.105170 5.321564 7.470194 5.948050 7.859272 5.368742 7.352037 8.191571 6.351683 7.078596 7.155467 5.496830 2.533564 2.687817 2.925210 3.674279 0.000000 2.735306 5.982617 5.849200 4.606305 4.162623 4.151696 2.192420 2.864955 5.449549 6.415517 1.108170 5.113795 7.054462 6.151698 7.771763 5.622117 7.537944 8.244681 6.732203 6.878905 7.304318 4.649793 3.093210 3.364307 2.555214 2.475299 1.785733 0.000000 2.707156 6.285290 5.136960 4.881770 4.110533 4.688642 2.184692 3.527878 6.085627 6.911835 1.103325 4.521710 7.211051 6.930541 8.310181 4.834414 8.309810 8.913517 5.671751 5.894989 6.161367 4.742646 2.484182 3.866000 3.755640 2.947826 1.795886 1.790664 0.000000 5.287693 2.126872 4.830353 3.287900 3.918119 4.312984 6.064976 5.705310 4.135762 2.872246 7.485177 4.399360 1.106340 5.266141 3.159431 5.007206 5.410623 4.526971 5.955156 5.754843 6.300229 3.603429 6.246050 6.474918 6.083442 5.482032 8.186768 7.608873 7.954851 0.000000 5.371917 2.127447 4.386348 3.294180 3.918250 4.326004 5.951778 5.721271 4.154443 2.885141 7.467803 3.833152 1.106122 5.289657 3.174717 3.978620 5.435019 4.547901 4.699168 4.999761 5.183065 3.985530 5.806944 6.297607 6.390269 5.878334 8.068436 7.845903 7.851682 1.796199 0.000000 4.183003 2.109570 3.062683 2.690542 2.705790 4.035602 5.128051 5.215254 4.391873 3.426647 6.532700 2.782041 1.100571 5.742987 4.208221 3.541712 6.225235 5.585514 4.401802 3.969906 4.594205 2.420526 5.159889 6.026632 5.769181 4.558791 7.317522 6.798389 6.799379 1.790327 1.785321 0.000000 5.623288 4.492217 7.817820 4.262676 5.566738 2.986575 4.785097 3.261813 2.190428 3.468123 5.652717 6.512575 5.897619 1.096162 3.979917 6.332140 2.180166 3.462591 7.584946 8.810429 8.761888 6.266293 5.043997 2.894611 3.368856 5.862667 5.462833 5.810952 6.676215 6.236997 6.262354 6.576566 0.000000 6.672988 2.889670 6.803072 4.214697 5.484419 4.516546 6.878214 6.005385 3.498522 2.195328 8.341420 5.953518 2.941796 3.979377 1.095586 5.980538 3.466048 2.184533 6.926746 7.598143 7.702543 5.641303 6.922880 6.381271 6.441365 7.003582 8.731116 8.568201 9.028287 2.763383 2.771149 4.040981 5.075457 0.000000 3.414334 3.325257 3.418902 2.742540 2.806513 3.158843 3.255712 3.631748 3.906882 3.977196 4.608030 2.178276 3.981458 5.001885 5.094045 1.094929 5.908712 5.947376 2.189850 3.860554 3.438090 3.798319 2.476114 3.840881 4.698327 4.398024 4.968002 5.432186 4.812516 5.053741 4.003576 3.885496 5.398687 5.543508 0.000000 7.630369 5.280855 9.254989 5.695958 7.186697 4.788954 7.026363 5.558085 3.433646 3.898042 8.066356 8.009026 6.370086 2.173070 3.452870 7.757812 1.095898 2.181321 8.895984 10.176308 10.069865 7.737732 7.182866 5.302183 5.698251 7.878289 7.940580 8.218013 9.054214 6.457187 6.483318 7.319345 2.508632 4.357011 6.838313 0.000000 8.036029 4.697398 8.852146 5.678439 7.155686 5.346329 7.834986 6.588260 3.930662 3.412528 9.142560 7.792339 5.265016 3.452557 2.171264 7.619725 2.183729 1.095963 8.628308 9.683885 9.634827 7.497482 7.916033 6.635522 6.877678 8.324259 9.267469 9.329999 10.008122 5.129149 5.149206 6.350271 4.355066 2.510552 6.895525 2.497710 0.000000 5.345405 5.436651 3.931774 5.102379 4.766761 5.691027 5.344938 6.050217 6.346969 6.188107 6.398356 3.438194 5.564625 7.365667 7.070822 2.181942 8.107045 7.976079 1.095506 3.429396 2.185131 5.530509 4.381262 6.148037 7.115611 6.349822 6.719105 7.345373 6.225722 6.661239 5.235346 5.242988 7.771349 7.268398 2.534712 8.990220 8.781359 0.000000 5.194873 6.108248 2.089147 5.741582 4.548334 6.931270 6.224721 7.323617 7.907342 7.442943 7.062641 3.316504 5.578405 9.284204 8.448777 3.862509 10.098659 9.729095 3.431429 1.096510 2.188181 4.429554 5.859034 8.008348 8.024049 5.753988 7.918385 7.587352 6.590735 6.332346 5.708128 4.578236 9.818733 8.381171 4.955584 11.160906 10.568858 4.354036 0.000000 6.035045 6.564795 3.424679 6.254982 5.414215 7.206787 6.555798 7.572371 8.036057 7.659991 7.454455 3.880037 6.236358 9.256704 8.568087 3.438934 10.010520 9.702539 2.193242 2.182154 1.094693 5.768786 5.799565 7.944234 8.503850 6.881919 8.035746 8.263048 7.006041 7.207689 6.001039 5.529916 9.743004 8.557534 4.364571 10.991702 10.495437 2.541746 2.528034 0.000000 0.4913336 0.2275163 0.1780642 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= 241 241 241 241 241 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 13530 NPrTT= 69133 LenC2= 12184 LenP2D= 39261. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 5.83D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 241 241 241 241 241 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -860.066863863153 -860.137472761827 -0.070608898674 -860.300900358378 -0.163427596551 -859.776182418447 0.524717939931 -860.339376569917 -0.563194151470 -860.392004600929 -0.052628031011 -860.392756444235 -0.000751843307 -860.392799975093 -0.000043530858 -860.392816189832 -0.000016214739 -860.392898040203 -0.000081850371 -860.392904057719 -0.000006017516 -860.392901222607 0.000002835112 -860.392904785141 -0.000003562534 -860.392904882387 -0.000000097246 -860.392904883608 -0.000000001221 -860.392904883846 -0.000000000238 -860.392904883826 0.000000000020 -860.392904883847 -0.000000000021 -860.392904884 18 8.565626825932e+02 -5.251101650204e+03 1.908389771728e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 206118 IEndB= 206118 NGot= 402653184 MDV= 402525459 LenX= 402525459 LenY= 402463514 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 5.52622659e-01 9.33490256e-02 3.28099821e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.006453534 0.002303224 0.004957547 0.000513465 0.004367934 -0.001718221 0.000178066 0.002479118 -0.005227533 -0.010778853 -0.005421137 0.001118171 0.005724111 0.002664676 -0.010870104 0.000072350 0.008243184 0.000389332 0.002888624 -0.003273313 0.002373210 0.000775504 -0.008577176 0.002453985 0.003654624 0.008238849 -0.003189521 0.001480786 -0.000928618 -0.000933085 0.008486810 0.000485261 0.003580358 -0.001623987 0.005726002 -0.011810448 0.002193215 0.002299621 -0.002248163 0.010928631 -0.011548902 -0.002355032 0.021415582 0.003752569 -0.009891108 -0.005068764 -0.007995509 0.001540143 -0.014326381 0.009149740 0.004245560 -0.018058967 -0.005586975 0.008666202 0.002555836 -0.004102166 0.009674355 0.001394297 0.004610903 -0.002994196 0.005641772 0.007326254 -0.000708622 0.004038369 -0.003042910 0.014359411 -0.008238736 -0.010072837 -0.012909128 0.001096193 -0.000993932 0.001287839 0.002541781 -0.002997034 -0.001751903 -0.000026327 -0.003848000 -0.003693287 -0.002951710 -0.003723741 0.004960526 -0.005121139 -0.000749583 -0.006427937 0.003801121 0.001031299 0.000141982 -0.001861794 -0.000949322 0.000486723 0.000277827 0.001150240 0.000209153 -0.002663175 -0.001819905 0.003917376 -0.001905500 -0.005981750 0.001881302 -0.000866332 0.007831477 -0.000979264 0.002863522 0.005846728 0.002128449 -0.004738568 -0.002361904 0.002502333 -0.003432026 0.003417540 0.000819897 0.001129621 -0.001177809 0.003510069 0.000476482 0.000493353 0.000252274 0.003987203 0.003734554 0.002251353 0.021415582 0.005711128 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -860.403782358397 -860.403811325370 -0.000028966973 -860.403810918649 0.000000406721 -860.403811537007 -0.000000618358 -860.403811562829 -0.000000025821 -860.403811572869 -0.000000010040 -860.403811572956 -0.000000000087 -860.403811573010 -0.000000000054 -860.403811572979 0.000000000031 -860.403811573 9 8.560073009891e+02 -5.224056086876e+03 1.895188593658e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 206118 IEndB= 206118 NGot= 402653184 MDV= 402525459 LenX= 402525459 LenY= 402463514 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -14.039963 -13.998708 -13.980788 -9.945153 -9.942510 -9.938334 -9.934715 -9.926967 -9.926694 -9.925668 -9.925305 -9.919366 -9.915958 -9.897477 -9.894281 -9.893167 -9.893061 -9.893018 -9.889618 -9.889288 -9.882061 -0.897680 -0.868019 -0.828929 -0.759533 -0.733145 -0.726193 -0.718471 -0.686189 -0.672342 -0.655969 -0.638032 -0.613077 -0.589455 -0.574519 -0.556570 -0.537712 -0.526324 -0.516114 -0.491372 -0.466448 -0.456151 -0.442604 -0.433796 -0.428450 -0.420614 -0.411926 -0.403094 -0.393898 -0.391276 -0.382808 -0.377072 -0.371140 -0.366673 -0.357549 -0.354826 -0.348471 -0.342857 -0.333773 -0.331044 -0.323587 -0.313656 -0.306386 -0.296358 -0.293000 -0.281344 -0.276171 -0.260087 -0.238564 -0.232066 -0.205917 -0.188534 -0.173370 -0.164091 -0.063982 -0.052643 -0.035806 -0.005123 0.034364 0.062125 0.078907 0.084378 0.086609 0.091021 0.101084 0.107600 0.111504 0.118506 0.122204 0.126466 0.129941 0.133119 0.137241 0.138214 0.142642 0.150164 0.155958 0.156526 0.167140 0.168660 0.175525 0.185019 0.193232 0.195984 0.201722 0.205020 0.210076 0.212526 0.221799 0.223097 0.232771 0.235984 0.241316 0.244904 0.251575 0.255896 0.264736 0.271349 0.273502 0.282534 0.285946 0.294024 0.295093 0.301811 0.319296 0.323987 0.329518 0.333816 0.337614 0.340253 0.346258 0.352101 0.353549 0.357018 0.364906 0.372308 0.373009 0.379193 0.386051 0.388654 0.395214 0.397514 0.399761 0.401670 0.408135 0.413369 0.423349 0.424693 0.436536 0.441441 0.451684 0.469364 0.473365 0.479005 0.481294 0.498055 0.498981 0.514457 0.528676 0.533358 0.545677 0.552588 0.560848 0.572541 0.587203 0.605163 0.608781 0.616979 0.623645 0.625411 0.631280 0.644891 0.653291 0.666830 0.669346 0.704701 0.717141 0.721470 0.728043 0.751812 0.770550 0.796671 0.818770 0.847590 0.848994 0.857926 0.877810 0.893536 0.909571 0.919828 0.946505 0.949104 0.957426 0.969482 0.981083 0.991244 0.998707 1.016329 1.026155 1.059951 1.075992 1.088328 1.099227 1.107427 1.107998 1.114111 1.126843 1.142730 1.155241 1.174807 1.184518 1.191805 1.199662 1.208700 1.225988 1.256190 1.275046 1.290045 1.317572 1.333204 1.392128 1.444113 1.466771 1.493707 1.542977 1.584424 1.628203 22.318585 22.390063 22.500211 22.515111 22.550208 22.567744 22.580824 22.592773 22.623638 22.629423 22.652863 22.662918 22.693213 22.700308 22.727807 22.734978 22.781393 22.834736 31.518486 31.565878 31.570574 22.045229 22.045711 22.048472 15.954755 15.957044 15.955589 15.957303 15.955772 15.959882 15.953402 15.953046 15.955409 15.953729 15.954887 15.952146 15.956463 15.955182 15.956506 15.953050 15.956371 15.956342 1.796983 1.810210 1.708847 1.540545 1.688636 1.571751 1.559194 1.581218 1.615572 1.649601 1.525870 1.588685 1.594544 1.531579 1.574518 1.510600 1.458592 1.466104 1.285000 1.165811 1.227506 1.414881 1.412151 1.296885 1.295919 1.064405 1.345163 1.267982 1.280929 1.205913 1.241631 1.239085 1.331716 1.180154 1.206281 1.215871 1.292935 1.261972 1.119909 1.393489 1.358484 1.396388 1.406101 1.272913 1.461297 1.188040 1.312772 1.222239 1.168296 1.840642 1.332443 1.651246 1.537865 1.618448 1.476002 1.456844 1.533379 1.609078 1.482087 1.280246 1.322925 1.429680 1.238226 1.158820 1.233757 1.154466 1.336301 1.358278 1.297391 1.465413 1.262198 1.307731 1.260313 1.296323 1.095710 1.109145 1.135592 1.218197 1.391493 1.293350 1.610435 1.327366 1.529476 1.546295 1.273645 1.287144 1.333944 1.421798 1.472731 1.374212 1.447059 1.467254 1.395422 1.424168 1.583717 1.393918 1.447563 1.339201 1.364236 1.835502 1.664846 1.551113 1.675336 1.878150 1.503120 1.550433 1.470376 1.579422 1.979607 1.773291 1.642371 1.676895 1.812761 1.604755 1.922364 1.876765 1.905877 1.846747 1.848410 1.736234 1.856976 1.902666 1.899750 2.134265 1.933490 1.908688 1.913407 1.959196 2.010322 2.080711 2.005895 2.009596 2.169439 1.982373 2.190398 2.089874 2.107046 2.246528 2.499607 2.082999 1.777883 2.694271 2.581676 1.938810 2.035443 2.193055 2.262966 2.659776 2.182924 2.433061 2.584806 2.084668 2.115229 2.353875 2.103363 2.693389 2.258284 2.983827 2.262908 2.207564 2.360504 2.447727 2.409046 2.764507 2.695987 2.843985 2.910186 2.975828 2.836619 2.858568 2.975465 2.907727 2.908736 2.979275 2.906520 2.880247 2.801849 2.722533 2.628637 2.709612 2.783572 2.729652 2.828476 2.745948 2.678064 2.784082 2.760287 2.729895 2.707088 2.812250 2.668039 2.806252 2.861699 2.715051 2.836347 2.896255 2.706280 2.838324 2.996582 3.192302 3.441295 2.909188 3.238712 3.297482 4.049219 3.861955 57.409241 57.407019 57.408583 57.409099 57.399298 57.408936 57.405372 57.402774 57.413489 57.396914 57.398379 57.390454 57.394771 57.397975 57.394530 57.384356 57.388943 57.389713 80.072431 80.067326 80.071660 8.560073009891D+02 PT9677.400S 2017-11-29T03:40:31.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.295023 -0.228373 -0.061054 0.187680 -0.401825 0.148832 -0.082331 -0.521847 0.171844 0.193940 -0.762451 0.255037 -0.661530 -0.429807 -0.376670 -0.250045 -0.259862 -0.232492 -0.216977 -0.383422 -0.180063 0.255288 0.197332 0.214837 0.215156 0.257617 0.217454 0.209547 0.246164 0.225284 0.237075 0.271804 0.236499 0.238728 0.207308 0.221694 0.221845 0.239348 0.239275 0.234182 0.00000 -9.93833 -9.93471 -9.92697 -9.92669 -9.92567 -9.92531 -9.91937 -9.91596 -9.89748 -9.89428 -9.89317 -9.89306 -9.89302 -9.88962 -9.88929 -9.88206 -0.89768 -0.86802 -0.82893 -0.75953 -0.73315 -0.72619 -0.71847 -0.68619 -0.67234 -0.65597 -0.63803 -0.61308 -0.58946 -0.57452 -0.55657 -0.53771 -0.52632 -0.51611 -0.49137 -0.46645 -0.45615 -0.44260 -0.43380 -0.42845 -0.42061 -0.41193 -0.40309 -0.39390 -0.39128 -0.38281 -0.37707 -0.37114 -0.36667 -0.35755 -0.35483 -0.34847 -0.34286 -0.33377 -0.33104 -0.32359 -0.31366 -0.30639 -0.29636 -0.29300 -0.28134 -0.27617 -0.26009 -0.23856 -0.23207 -0.20592 -0.18853 -0.17337 -0.16409 -0.06398 -0.05264 -0.03581 -0.00512 0.03436 0.06212 0.07891 0.08438 0.08661 0.09102 0.10108 0.10760 0.11150 0.11851 0.12220 0.12647 0.12994 0.13312 0.13724 0.13821 0.14264 0.15016 0.15596 0.15653 0.16714 0.16866 0.17552 0.18502 0.19323 0.19598 0.20172 0.20502 0.21008 0.21253 0.22180 0.22310 0.23277 0.23598 0.24132 0.24490 0.25157 0.25590 0.26474 0.27135 0.27350 0.28253 0.28595 0.29402 0.29509 0.30181 0.31930 0.32399 0.32952 0.33382 0.33761 0.34025 0.34626 0.35210 0.35355 0.35702 0.36491 0.37231 0.37301 0.37919 0.38605 0.38865 0.39521 0.39751 0.39976 0.40167 0.40814 0.41337 0.42335 0.42469 0.43654 0.44144 0.45168 0.46936 0.47336 0.47901 0.48129 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6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 1.15937 0.83096 0.83177 0.77393 1.23080 0.88004 0.92754 0.48560 0.07610 0.10653 1.15913 0.83104 0.81621 0.73742 1.00013 0.96938 1.12521 0.16169 0.07838 0.35509 1.15978 0.83027 0.88987 0.75417 0.90135 0.85156 1.16644 -0.02887 0.18799 0.31243 1.17433 0.81383 0.74760 0.38931 0.89190 0.82915 0.85698 -0.05662 0.00450 0.18541 1.17429 0.81392 0.72072 0.69648 0.86836 0.81894 0.93318 0.09345 0.03274 0.20870 1.17425 0.81388 0.73594 0.42904 0.88419 0.89658 0.84601 -0.08049 -0.01900 0.17864 1.17437 0.81412 0.72971 0.55473 0.86791 0.85029 0.86080 0.07624 0.03796 0.13955 1.17426 0.81412 0.72028 0.65265 0.87331 0.88255 0.92104 0.09259 0.16132 0.21701 1.17429 0.81379 0.74690 0.46730 0.90748 0.89137 0.82946 -0.03602 -0.14840 0.17854 1.17431 0.81385 0.75676 0.32856 0.83894 0.93271 0.82862 0.00816 -0.03540 0.17108 1.17424 0.81429 0.72490 0.70126 0.92502 0.87368 0.91152 0.23159 0.15794 0.22239 1.17447 0.81388 0.76894 0.37539 0.84670 0.78392 0.90780 0.00279 0.14806 -0.00650 1.17421 0.81439 0.73182 0.72616 0.95325 0.80569 0.94258 0.21015 0.10990 0.20144 1.17437 0.81403 0.74851 0.55897 0.88914 0.93347 0.79322 0.09176 0.19810 0.22520 1.17432 0.81410 0.74496 0.54055 0.89095 0.92825 0.81453 0.05302 0.17811 0.22898 1.17436 0.81401 0.75394 0.52886 0.90312 0.79866 0.92070 0.11369 0.22118 0.06013 1.17440 0.81416 0.75112 0.52608 0.90393 0.90241 0.80142 0.14637 -0.00796 0.24348 1.17441 0.81416 0.75203 0.53699 0.89824 0.91102 0.79354 0.11270 0.02573 0.21520 1.17444 0.81413 0.75916 0.52474 0.87485 0.77486 0.94739 0.01989 0.16966 0.14642 1.17444 0.81417 0.77004 0.49670 0.86540 0.79021 0.92437 0.16882 0.21134 0.15994 1.17440 0.81417 0.75620 0.51505 0.89250 0.80139 0.91747 0.12210 0.20662 -0.02234 0.51027 0.23296 0.51953 0.24729 0.51190 0.27613 0.51108 0.27938 0.50500 0.23966 0.51023 0.27774 0.51004 0.29012 0.50941 0.24656 0.51051 0.25371 0.51022 0.25315 0.51154 0.22312 0.51649 0.25090 0.51615 0.24948 0.51253 0.23022 0.51661 0.26550 0.51642 0.26519 0.51505 0.24761 0.51670 0.24410 0.51356 0.25624 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.302643 -0.233679 -0.024989 0.163608 -0.360809 0.140960 -0.105699 -0.509133 0.175277 0.182401 -0.736832 0.184564 -0.669598 -0.426759 -0.367767 -0.288662 -0.255407 -0.234018 -0.205543 -0.375418 -0.177555 0.256770 0.233181 0.211971 0.209539 0.255337 0.212026 0.199841 0.244035 0.235785 0.236630 0.265338 0.232605 0.234368 0.257256 0.217887 0.218381 0.237342 0.239203 0.230205 0.00000 3.50350832e-01 3.76056736e-01 4.09121360e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8905 0.9558 1.0399 1.6697 -124.9783 -111.0478 -121.7276 3.7925 7.0455 -0.0367 -5.7271 8.2035 -2.4764 3.7925 7.0455 -0.0367 9.4055 14.1537 16.0963 -15.3959 44.0291 54.1725 4.3141 -1.3438 1.2755 11.6372 -5181.6887 -2347.5996 -751.4704 94.4120 212.5948 -100.3571 -116.6848 308.0589 -71.6817 -1219.0420 -1061.3279 -512.3083 -20.5408 79.8751 -10.0721 0 -860.4038116 4.816E-9 2.979E-5 -4.257943,6.0990653,-1.8411223,2.819625,5.2381646,-0.0272591 C01 [X(C18H19N3)] 0.3503508 0.3760567 0.4091214 @ 0.000069191 0.000059296 -0.000007353 0.000014972 -0.000016806 0.000112431 0.000052439 0.000062002 -0.000005490 -0.000040162 0.000092481 -0.000054931 -0.000045324 -0.000049936 0.000032365 0.000062759 -0.000027077 -0.000035372 -0.000018358 -0.000036284 0.000033425 -0.000044435 -0.000008105 0.000024223 -0.000004946 0.000014893 0.000039210 -0.000040581 -0.000036196 -0.000045567 0.000017790 -0.000007432 0.000000324 0.000003445 -0.000041930 0.000068655 0.000016602 -0.000000994 -0.000069746 0.000000895 -0.000000424 0.000017158 0.000004203 -0.000008186 -0.000011461 -0.000032204 -0.000002480 -0.000091455 0.000015680 -0.000013730 -0.000005106 0.000007979 -0.000001153 0.000001169 0.000054599 0.000032020 0.000002472 -0.000045290 -0.000044383 -0.000057153 -0.000025280 -0.000001542 0.000047797 0.000013671 -0.000001196 -0.000010409 0.000013078 0.000011192 0.000008744 -0.000007658 0.000011944 -0.000004271 0.000022646 -0.000002183 -0.000007000 -0.000024410 -0.000008908 -0.000024530 -0.000000195 0.000004073 0.000000004 0.000002955 -0.000001136 0.000007381 -0.000003245 0.000013189 0.000001844 -0.000014094 -0.000003614 0.000014983 -0.000002759 0.000008292 0.000000136 0.000000254 -0.000008890 0.000006687 0.000003017 0.000000557 0.000000515 -0.000010975 -0.000006920 0.000006834 -0.000003526 0.000001553 0.000017245 0.000001607 -0.000001600 0.000000067 0.000001254 -0.000005635 0.000000420 -0.000010272 0.000001176 -0.000004529 0.000000873 0.000011769 0.000001705 -0.000006191 0.000012304 -0.000011420 258.21269999999987 AuxInfo=1/0/N:11,13,17,18,19,21,14,16,15,20,8,7,9,6,12,10,5,4,3,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,18.3,19.2/rA:40NNN2C3CC3CCC3C3CC3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s2;s1s4;s4;s1;s6s7;s6;s2s9;s7;s3s5;s2;s9;s10;s12;s14;s15s17;s16;s3;s19s20;s5;s7;s8;s8;s1;s11;s11;s11;s13;s13;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2076 CBGUSER 000218499 EM64L-G09RevD.01 29-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C18H19N3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 258.21269999999987 0 1 AuxInfo=1/0/N:11,13,17,18,19,21,14,16,15,20,8,7,9,6,12,10,5,4,3,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,18.3,19.2/rA:40NNN2C3CC3CCC3C3CC3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s2;s1s4;s4;s1;s6s7;s6;s2s9;s7;s3s5;s2;s9;s10;s12;s14;s15s17;s16;s3;s19s20;s5;s7;s8;s8;s1;s11;s11;s11;s13;s13;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4070.inp" -scrdir="/scratch/" chk=000218499-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 000218499 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 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000338 0.000080 0.037765 0.008472 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.557650e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1612.4563681362 248 580 248 74 74 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 40 40 40 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 258.21269999999987 AuxInfo=1/0/N:11,13,17,18,19,21,14,16,15,20,8,7,9,6,12,10,5,4,3,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,18.3,19.2/rA:40NNN2C3CC3CCC3C3CC3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s2;s1s4;s4;s1;s6s7;s6;s2s9;s7;s3s5;s2;s9;s10;s12;s14;s15s17;s16;s3;s19s20;s5;s7;s8;s8;s1;s11;s11;s11;s13;s13;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.819288 0.000000 3.253549 4.238099 0.000000 2.469743 1.411417 3.697027 0.000000 1.492794 2.597921 2.459815 1.513627 0.000000 2.853380 2.298107 4.883615 1.396228 2.580201 0.000000 1.487679 4.225360 4.345495 2.833062 2.533379 2.515740 0.000000 2.544006 3.739815 5.315761 2.548279 3.072486 1.510235 1.562249 0.000000 4.273259 2.301794 5.917429 2.288015 3.757411 1.448661 3.921729 2.686947 0.000000 4.702390 1.402680 5.570819 2.279354 3.743244 2.323923 4.739852 3.810360 1.443451 0.000000 2.461964 5.715571 5.373301 4.313614 3.848800 3.876451 1.537872 2.569122 5.219204 6.174363 0.000000 2.477838 3.266090 1.370250 2.555546 1.538407 3.633060 3.295873 4.108305 4.677178 4.480459 4.543729 0.000000 4.609517 1.464030 4.008616 2.574197 3.168282 3.717625 5.320152 5.088782 3.718490 2.539860 6.794238 3.443254 0.000000 5.470038 3.633804 7.307058 3.693519 5.129962 2.641194 4.867743 3.419484 1.419365 2.466019 5.965593 6.034271 4.970867 0.000000 6.106256 2.549228 6.708492 3.664869 5.082151 3.676214 6.131453 5.114559 2.500252 1.412010 7.549789 5.699783 3.143532 2.883811 0.000000 3.315209 3.605904 2.441091 3.034122 2.590643 3.798805 3.561192 4.252645 4.671395 4.554270 4.834115 1.417497 3.926362 5.888202 5.678564 0.000000 6.697613 4.185796 8.194724 4.653138 6.157066 3.853472 6.210475 4.803905 2.438078 2.802365 7.361987 6.971725 5.286052 1.409695 2.471314 6.778402 0.000000 6.964109 3.768528 7.937453 4.641675 6.137272 4.252127 6.741111 5.498143 2.834906 2.414298 8.049001 6.830978 4.539447 2.469226 1.411086 6.689242 1.426249 0.000000 4.522085 4.823206 2.836297 4.416790 3.870472 5.189150 4.770198 5.583945 5.979341 5.763494 5.868941 2.439070 4.874243 7.138447 6.750670 1.411923 7.942596 7.773026 0.000000 4.422670 5.254411 1.363892 4.835769 3.721735 5.971953 5.331016 6.377566 6.940541 6.540696 6.277711 2.343517 4.885987 8.293771 7.584920 2.766757 9.128527 8.818295 2.426831 0.000000 4.985515 5.550711 2.446295 5.178263 4.321556 6.150731 5.550620 6.538656 7.020654 6.676125 6.529461 2.786094 5.308158 8.274453 7.655311 2.434367 9.071085 8.798058 1.413729 1.414010 0.000000 2.097313 2.893220 2.456620 2.172600 1.107673 3.342293 3.412925 3.904447 4.376591 4.148646 4.545800 2.116504 3.083642 5.760132 5.383252 3.416206 6.688397 6.531134 4.544505 3.814285 4.709970 0.000000 2.093789 4.334542 4.124540 3.054562 2.756982 2.850036 1.108587 2.172744 4.139392 4.865403 2.162083 2.995502 5.359753 5.081025 6.214796 2.850680 6.364994 6.844366 3.933217 4.888184 4.850748 3.788117 0.000000 3.472392 4.410675 6.076547 3.366439 3.994277 2.170719 2.195846 1.108968 2.953688 4.238173 2.902866 4.801688 5.808501 3.306763 5.415639 4.641900 4.694194 5.579467 5.869812 7.009398 6.969224 4.916775 2.424643 0.000000 2.949656 4.304613 5.990821 3.180181 3.649971 2.170228 2.196563 1.111583 3.130965 4.294370 2.701079 4.897877 5.635476 3.664441 5.529126 5.240382 5.029992 5.811784 6.589802 7.147910 7.452409 4.257717 3.079881 1.776732 0.000000 1.028719 4.227351 3.863668 2.954132 2.098707 3.256047 2.097514 2.872606 4.612449 5.063590 2.640259 3.303525 4.985298 5.749351 6.436255 4.291017 6.971742 7.262443 5.489325 5.109689 5.839553 2.245285 2.968783 3.893210 2.884768 0.000000 3.431824 6.281734 6.257933 4.929658 4.700406 4.235792 2.189736 2.787200 5.428441 6.543451 1.105169 5.321564 7.470194 5.948050 7.859272 5.368742 7.352037 8.191571 6.351683 7.078596 7.155466 5.496830 2.533565 2.687818 2.925210 3.674278 0.000000 2.735306 5.982617 5.849200 4.606305 4.162623 4.151696 2.192421 2.864955 5.449549 6.415517 1.108171 5.113795 7.054462 6.151698 7.771763 5.622117 7.537944 8.244681 6.732203 6.878905 7.304319 4.649794 3.093211 3.364307 2.555214 2.475299 1.785732 0.000000 2.707155 6.285289 5.136959 4.881769 4.110533 4.688641 2.184691 3.527878 6.085626 6.911835 1.103324 4.521709 7.211051 6.930540 8.310181 4.834414 8.309810 8.913516 5.671750 5.894989 6.161367 4.742646 2.484182 3.866000 3.755640 2.947825 1.795885 1.790664 0.000000 5.287693 2.126873 4.830353 3.287899 3.918119 4.312984 6.064976 5.705309 4.135763 2.872246 7.485177 4.399360 1.106339 5.266142 3.159432 5.007206 5.410624 4.526972 5.955156 5.754843 6.300229 3.603429 6.246049 6.474918 6.083441 5.482032 8.186768 7.608873 7.954850 0.000000 5.371918 2.127448 4.386348 3.294180 3.918251 4.326004 5.951778 5.721271 4.154443 2.885141 7.467803 3.833152 1.106123 5.289658 3.174717 3.978620 5.435019 4.547901 4.699168 4.999761 5.183064 3.985530 5.806944 6.297607 6.390269 5.878334 8.068436 7.845903 7.851681 1.796200 0.000000 4.183003 2.109570 3.062684 2.690542 2.705790 4.035602 5.128051 5.215254 4.391873 3.426646 6.532700 2.782041 1.100571 5.742987 4.208221 3.541712 6.225235 5.585514 4.401803 3.969906 4.594205 2.420526 5.159889 6.026632 5.769181 4.558791 7.317522 6.798389 6.799379 1.790326 1.785322 0.000000 5.623288 4.492217 7.817819 4.262675 5.566737 2.986574 4.785097 3.261812 2.190427 3.468123 5.652717 6.512575 5.897619 1.096161 3.979917 6.332139 2.180166 3.462590 7.584946 8.810428 8.761888 6.266293 5.043997 2.894610 3.368856 5.862667 5.462833 5.810952 6.676214 6.236997 6.262354 6.576565 0.000000 6.672988 2.889670 6.803072 4.214696 5.484418 4.516546 6.878214 6.005384 3.498522 2.195328 8.341420 5.953518 2.941795 3.979377 1.095586 5.980538 3.466048 2.184533 6.926746 7.598142 7.702543 5.641302 6.922879 6.381270 6.441365 7.003582 8.731115 8.568201 9.028286 2.763383 2.771149 4.040981 5.075456 0.000000 3.414334 3.325257 3.418902 2.742540 2.806512 3.158843 3.255712 3.631748 3.906883 3.977196 4.608030 2.178276 3.981459 5.001885 5.094045 1.094929 5.908712 5.947376 2.189850 3.860554 3.438090 3.798319 2.476114 3.840881 4.698327 4.398024 4.968001 5.432186 4.812516 5.053741 4.003576 3.885497 5.398687 5.543507 0.000000 7.630369 5.280854 9.254989 5.695957 7.186696 4.788954 7.026363 5.558085 3.433645 3.898042 8.066356 8.009026 6.370086 2.173069 3.452869 7.757811 1.095898 2.181321 8.895984 10.176307 10.069864 7.737732 7.182865 5.302182 5.698251 7.878289 7.940580 8.218013 9.054213 6.457187 6.483317 7.319344 2.508632 4.357010 6.838313 0.000000 8.036029 4.697398 8.852146 5.678439 7.155686 5.346330 7.834985 6.588260 3.930662 3.412528 9.142560 7.792339 5.265016 3.452557 2.171264 7.619724 2.183729 1.095963 8.628308 9.683885 9.634826 7.497483 7.916033 6.635522 6.877678 8.324260 9.267469 9.329999 10.008121 5.129150 5.149206 6.350271 4.355065 2.510552 6.895525 2.497709 0.000000 5.345405 5.436651 3.931774 5.102379 4.766760 5.691026 5.344938 6.050217 6.346969 6.188107 6.398356 3.438194 5.564624 7.365667 7.070821 2.181942 8.107045 7.976078 1.095505 3.429395 2.185131 5.530509 4.381262 6.148037 7.115611 6.349822 6.719105 7.345373 6.225721 6.661238 5.235346 5.242988 7.771348 7.268397 2.534712 8.990219 8.781358 0.000000 5.194873 6.108248 2.089148 5.741583 4.548334 6.931270 6.224721 7.323617 7.907343 7.442943 7.062642 3.316504 5.578405 9.284204 8.448778 3.862510 10.098659 9.729096 3.431430 1.096511 2.188182 4.429554 5.859034 8.008349 8.024049 5.753989 7.918385 7.587352 6.590735 6.332346 5.708128 4.578237 9.818733 8.381171 4.955585 11.160906 10.568858 4.354036 0.000000 6.035045 6.564795 3.424679 6.254983 5.414216 7.206788 6.555798 7.572371 8.036058 7.659990 7.454455 3.880037 6.236358 9.256705 8.568087 3.438934 10.010521 9.702540 2.193242 2.182154 1.094693 5.768786 5.799565 7.944234 8.503849 6.881919 8.035745 8.263048 7.006041 7.207689 6.001039 5.529917 9.743004 8.557534 4.364571 10.991702 10.495437 2.541746 2.528035 0.000000 C18H19N3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 258.21269999999987 AuxInfo=1/0/N:11,13,17,18,19,21,14,16,15,20,8,7,9,6,12,10,5,4,3,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,18.3,19.2/rA:40NNN2C3CC3CCC3C3CC3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s2;s1s4;s4;s1;s6s7;s6;s2s9;s7;s3s5;s2;s9;s10;s12;s14;s15s17;s16;s3;s19s20;s5;s7;s8;s8;s1;s11;s11;s11;s13;s13;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4913336 0.2275163 0.1780642 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= 13530 NPrTT= 69133 LenC2= 12184 LenP2D= 39261. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 5.83D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 241 241 241 241 241 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -860.095602626664 -860.164211866961 -0.068609240298 -860.320508598974 -0.156296732013 -859.795768245440 0.524740353534 -860.347815148055 -0.552046902615 -860.403072007980 -0.055256859925 -860.403601327093 -0.000529319113 -860.403638412225 -0.000037085132 -860.403654338821 -0.000015926596 -860.403719926786 -0.000065587965 -860.403725585118 -0.000005658332 -860.403722464041 0.000003121077 -860.403726464393 -0.000004000352 -860.403726573327 -0.000000108935 -860.403726575082 -0.000000001754 -860.403726575403 -0.000000000321 -860.403726575431 -0.000000000028 -860.403726575358 0.000000000073 -860.403726575 18 8.560077821942e+02 -5.224056783611e+03 1.895188906705e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 206530 IEndB= 206530 NGot= 402653184 MDV= 402525047 LenX= 402525047 LenY= 402463102 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 402652532 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 810000000 NMat= 123 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 123 NMatS0= 123 NMatT0= 0 NMatD0= 123 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.29D-14 1.00D-09 XBig12= 5.33D+02 1.02D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.29D-14 1.00D-09 XBig12= 1.04D+02 1.95D+00. 120 vectors produced by pass 2 Test12= 1.29D-14 1.00D-09 XBig12= 5.94D-01 6.32D-02. 120 vectors produced by pass 3 Test12= 1.29D-14 1.00D-09 XBig12= 1.81D-04 7.82D-04. 77 vectors produced by pass 4 Test12= 1.29D-14 1.00D-09 XBig12= 3.68D-08 1.40D-05. 9 vectors produced by pass 5 Test12= 1.29D-14 1.00D-09 XBig12= 4.19D-12 1.30D-07. 3 vectors produced by pass 6 Test12= 1.29D-14 1.00D-09 XBig12= 2.18D-15 2.48D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 569 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 212.39 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 278.652 9.695 205.468 19.594 5.640 153.037 483.267 35.868 371.853 69.757 21.131 314.035 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6327.900S 2017-11-29T04:07:55.000+01:00 -14.03995 -13.99871 -13.98078 -9.94516 -9.94251 -9.93834 -9.93471 -9.92697 -9.92668 -9.92565 -9.92529 -9.91937 -9.91596 -9.89748 -9.89427 -9.89315 -9.89307 -9.89302 -9.88959 -9.88928 -9.88205 -0.89767 -0.86802 -0.82892 -0.75953 -0.73315 -0.72619 -0.71847 -0.68619 -0.67234 -0.65597 -0.63803 -0.61307 -0.58945 -0.57452 -0.55657 -0.53771 -0.52632 -0.51611 -0.49137 -0.46645 -0.45615 -0.44260 -0.43379 -0.42845 -0.42062 -0.41192 -0.40309 -0.39389 -0.39128 -0.38280 -0.37707 -0.37114 -0.36667 -0.35755 -0.35483 -0.34847 -0.34285 -0.33377 -0.33104 -0.32359 -0.31365 -0.30639 -0.29636 -0.29300 -0.28134 -0.27617 -0.26009 -0.23856 -0.23207 -0.20592 -0.18853 -0.17336 -0.16409 -0.06398 -0.05264 -0.03580 -0.00513 0.03437 0.06213 0.07892 0.08439 0.08662 0.09101 0.10110 0.10761 0.11152 0.11851 0.12220 0.12646 0.12994 0.13312 0.13725 0.13821 0.14264 0.15019 0.15595 0.15653 0.16715 0.16866 0.17552 0.18502 0.19322 0.19598 0.20173 0.20503 0.21007 0.21252 0.22180 0.22310 0.23275 0.23601 0.24131 0.24490 0.25159 0.25590 0.26473 0.27138 0.27351 0.28253 0.28596 0.29407 0.29506 0.30181 0.31931 0.32399 0.32955 0.33385 0.33761 0.34028 0.34628 0.35216 0.35353 0.35701 0.36493 0.37234 0.37303 0.37921 0.38606 0.38866 0.39523 0.39753 0.39979 0.40167 0.40816 0.41347 0.42339 0.42469 0.43656 0.44145 0.45171 0.46939 0.47336 0.47897 0.48131 0.49811 0.49898 0.51452 0.52870 0.53337 0.54567 0.55261 0.56085 0.57255 0.58723 0.60523 0.60881 0.61701 0.62366 0.62546 0.63130 0.64490 0.65333 0.66687 0.66935 0.70473 0.71713 0.72148 0.72807 0.75184 0.77056 0.79670 0.81875 0.84758 0.84900 0.85793 0.87782 0.89355 0.90957 0.91983 0.94652 0.94910 0.95743 0.96951 0.98108 0.99123 0.99872 1.01635 1.02616 1.05992 1.07599 1.08833 1.09923 1.10743 1.10798 1.11411 1.12686 1.14272 1.15526 1.17479 1.18449 1.19179 1.19967 1.20865 1.22600 1.25622 1.27505 1.29004 1.31759 1.33322 1.39210 1.44409 1.46679 1.49370 1.54300 1.58449 1.62820 22.31859 22.39006 22.50021 22.51512 22.55022 22.56775 22.58083 22.59277 22.62365 22.62942 22.65287 22.66293 22.69322 22.70031 22.72781 22.73498 22.78140 22.83475 31.51849 31.56588 31.57059 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.302810 -0.233827 -0.024914 0.163644 -0.360960 0.141480 -0.105297 -0.509366 0.175057 0.182708 -0.736959 0.184505 -0.669597 -0.426671 -0.367843 -0.288665 -0.255431 -0.234028 -0.205526 -0.375422 -0.177519 0.256829 0.233035 0.211929 0.209454 0.255320 0.212016 0.199856 0.244055 0.235779 0.236626 0.265315 0.232573 0.234357 0.257275 0.217907 0.218390 0.237331 0.239196 0.230193 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 N N N C C C C C C C C C C C C C C C C C C -0.047490 -0.233827 -0.024914 0.163644 -0.104130 0.141480 0.127738 -0.087982 0.175057 0.182708 -0.081032 0.184505 0.068124 -0.194098 -0.133485 -0.031390 -0.037524 -0.015638 0.031806 -0.136226 0.052675 0.00000 -3.24680602e-01 -4.13574899e-01 3.93977421e-01 2.78652396e+02 9.69490522e+00 2.05468410e+02 1.95941061e+01 5.63982231e+00 1.53036876e+02 -9.5176 -6.7271 -0.0008 -0.0006 -0.0006 6.1322 33.7376 38.0451 44.1250 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 33.6386 38.0262 44.1187 65.7346 78.0036 117.7308 142.6898 159.7618 172.7526 177.3290 225.3807 241.0075 262.4980 270.5065 305.0882 317.4431 325.8250 355.2951 403.9751 428.7388 436.1311 468.8850 530.0784 544.0079 547.7481 574.1174 579.5109 591.8850 615.2598 654.1446 658.9170 676.9989 747.3665 754.3305 758.3437 759.8574 779.5556 799.0118 822.1150 849.6296 859.1679 900.6284 908.9143 912.0858 929.2235 948.6494 962.1691 966.2463 968.3116 1003.3177 1010.4689 1019.3302 1037.7161 1061.9474 1077.8305 1084.1698 1105.9250 1116.1154 1119.5089 1130.2187 1148.3451 1159.0356 1162.8593 1183.5699 1192.7585 1210.3612 1235.5515 1242.7617 1269.3236 1298.7849 1303.7039 1323.6543 1326.5468 1334.4503 1345.5788 1371.0155 1387.0768 1408.9615 1411.5601 1415.0772 1437.5759 1444.0880 1454.3286 1458.5395 1471.7330 1472.4557 1473.5030 1477.4072 1478.7941 1496.4440 1563.7447 1575.6363 1578.6742 1581.3152 1624.5172 2940.7851 2972.3084 2974.4276 2981.2421 2998.1993 3003.0574 3048.1906 3065.4189 3094.2768 3111.2657 3120.5355 3124.6875 3129.5232 3134.3623 3142.8187 3150.8579 3159.8784 3168.2588 3445.7508 3.5770 4.7703 2.5077 1.4657 3.5128 2.9493 2.8336 3.8607 3.9452 3.0360 1.1703 2.8421 3.3153 3.7948 4.1056 3.4842 4.3228 4.8795 3.4138 1.8515 2.6161 3.5510 2.5643 5.0859 3.8666 3.8484 4.5452 5.2482 6.4848 4.5933 4.5150 4.5347 1.3510 1.7373 4.1141 4.7858 3.2778 2.7295 3.3926 1.4861 2.6430 1.6348 1.3521 1.6563 1.3894 3.3978 1.4743 5.4140 1.3015 1.3333 2.0446 5.4240 2.4751 2.4749 1.9777 1.7731 1.8770 2.3607 1.3237 1.4779 2.1842 1.3775 1.0757 1.3201 1.9464 2.0553 2.0570 1.9340 1.4182 1.7309 2.1394 2.0347 1.5349 1.9961 1.3426 2.8928 1.2457 3.8959 3.4470 2.2858 1.3228 1.7171 1.7942 1.0990 1.4357 1.1680 1.3653 2.6884 1.0898 1.1694 5.8964 7.3041 5.7803 6.9811 7.4926 1.0632 1.0428 1.0365 1.0794 1.0838 1.0958 1.1018 1.0966 1.0997 1.0975 1.0845 1.0878 1.0887 1.0891 1.0951 1.0946 1.1001 1.1013 1.0750 0.0024 0.0041 0.0029 0.0037 0.0126 0.0241 0.0340 0.0581 0.0694 0.0562 0.0350 0.0973 0.1346 0.1636 0.2252 0.2069 0.2704 0.3629 0.3282 0.2005 0.2932 0.4600 0.4245 0.8868 0.6835 0.7474 0.8993 1.0833 1.4463 1.1580 1.1550 1.2245 0.4446 0.5824 1.3940 1.6281 1.1736 1.0267 1.3510 0.6320 1.1495 0.7813 0.6581 0.8118 0.7069 1.8016 0.8041 2.9782 0.7190 0.7908 1.2300 3.3205 1.5704 1.6444 1.3537 1.2279 1.3526 1.7326 0.9774 1.1123 1.6970 1.0903 0.8570 1.0896 1.6315 1.7740 1.8502 1.7599 1.3462 1.7203 2.1424 2.1004 1.5914 2.0943 1.4322 3.2038 1.4121 4.5568 4.0466 2.6968 1.6107 2.1098 2.2359 1.3775 1.8321 1.4920 1.7465 3.4573 1.4042 1.5428 8.4951 10.6839 8.4876 10.2852 11.6501 5.4175 5.4281 5.4028 5.6521 5.7400 5.8225 6.0315 6.0714 6.2036 6.2592 6.2222 6.2579 6.2825 6.3040 6.3728 6.4025 6.4716 6.5132 7.5205 1.1260 0.0894 0.8758 0.2272 0.9477 3.5340 2.3180 3.8073 6.6369 4.2281 0.3459 2.9821 5.4521 3.2112 0.2163 0.7916 1.4437 1.2975 4.6561 28.6849 4.8958 1.6331 59.3932 4.5158 14.4786 3.7542 5.3989 9.6234 5.0852 36.6996 12.9670 16.1193 97.9051 35.4897 1.9048 2.7595 3.4907 30.2296 0.7439 0.8403 21.6455 3.6513 0.6590 0.1847 2.9625 3.4084 0.8483 3.4353 0.0077 0.4396 13.9699 2.5546 6.7027 6.5568 18.0836 9.1423 9.0946 7.9686 1.3759 13.1792 26.4589 1.6537 0.0772 20.1313 7.6282 4.9282 13.3525 7.9342 3.3970 3.6062 0.1369 2.7294 6.1585 14.0627 1.6563 41.8080 16.6548 48.1939 6.1841 18.7455 11.3633 3.2713 32.6907 1.7588 5.3181 8.5116 27.2326 49.8636 5.7889 8.0970 13.3736 0.9883 32.8972 3.2957 2.1027 49.2693 31.6110 58.7635 25.1738 13.6063 29.0617 26.1191 45.4243 25.9155 6.4822 1.0453 17.6517 4.2325 6.2776 37.7922 23.0889 38.2148 26.5750 1.9894 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.01 0.04 0.08 -0.04 0.01 0.05 0.08 -0.12 -0.05 -0.01 0.03 0.04 -0.01 0.05 0.05 0.02 0.03 -0.01 0.05 0.05 0.04 0.05 0.04 -0.04 0.02 0.01 -0.03 -0.02 0.00 0.02 0.06 0.06 0.04 -0.01 0.01 0.01 -0.09 0.00 0.15 0.05 0.01 -0.09 -0.04 -0.02 0.02 -0.11 0.09 0.03 0.03 -0.01 -0.10 -0.01 -0.02 -0.04 -0.10 0.03 -0.02 0.09 -0.18 -0.10 -0.01 -0.11 -0.09 0.00 0.07 0.04 0.10 0.07 0.07 0.11 0.07 -0.07 0.02 0.01 -0.08 -0.08 0.05 0.07 0.10 0.06 0.01 0.02 0.04 0.02 0.06 0.07 0.10 0.03 -0.19 0.30 -0.33 0.10 0.26 -0.01 0.08 -0.07 0.08 0.02 -0.13 -0.07 -0.03 0.07 -0.17 0.19 0.09 0.05 -0.02 -0.14 -0.02 -0.04 -0.04 -0.18 0.09 -0.01 0.17 -0.29 -0.15 0.00 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