Gaussian 09 GINC-KIMIK2029 CBGUSER 000005259 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 236.14599999999984 0 1 AuxInfo=1/0/N:10,9,16,14,18,17,12,15,11,13,7,6,4,8,3,5,2,1/CRV:14.2,17.1/rA:44OO1NNNNNN2CCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s3;;;s2s5;;s9;s3s9;s4s10;s3;s13;s4;s15;s6s14;s7s16;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s4;s15;s15;s16;s16;s17;s17;s18;s18;s6;s6;s7;s7;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20002.inp" -scrdir="/scratch/" chk=000005259.chk nprocshared=4 mem=7GB #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 000005259 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 16 16 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 2 3 3 3 4 4 4 5 6 6 6 7 7 7 9 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 18 18 5 44 8 5 11 13 12 15 31 8 17 40 41 18 42 43 10 11 19 20 12 21 22 23 24 25 26 14 27 28 17 29 30 16 32 33 18 34 35 36 37 38 39 1.4566 0.9723 1.2368 1.4491 1.4581 1.465 1.458 1.4562 1.0195 1.3103 1.4589 1.0191 1.0192 1.4588 1.0192 1.0191 1.5322 1.5286 1.0975 1.0951 1.5301 1.0977 1.0977 1.0987 1.0984 1.0972 1.097 1.5302 1.0959 1.0988 1.5297 1.0978 1.0983 1.5303 1.0971 1.0969 1.5298 1.0982 1.0983 1.0951 1.0954 1.0951 1.0954 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 5 5 5 11 12 12 15 1 1 3 17 17 40 18 18 42 2 10 10 10 11 11 19 9 9 9 12 12 21 3 3 3 9 9 23 4 4 4 10 10 25 3 3 3 14 14 27 13 13 13 17 17 29 4 4 4 16 16 32 15 15 15 18 18 34 6 6 6 14 14 36 7 7 7 16 16 38 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 44 11 13 13 15 31 31 3 8 8 40 41 41 42 43 43 5 11 19 20 19 20 20 12 21 22 21 22 22 9 23 24 23 24 24 10 25 26 25 26 26 14 27 28 27 28 28 17 29 30 29 30 30 16 32 33 32 33 33 18 34 35 34 35 35 14 36 37 36 37 37 16 38 39 38 39 39 99.4747 112.4082 108.3146 111.2122 110.8944 109.7975 109.8779 113.9121 113.5922 112.2976 109.336 109.6877 106.2637 109.6931 109.3419 106.2682 111.6302 111.0483 109.2454 108.2476 109.7793 111.525 106.8775 113.5489 109.0806 109.0204 109.0264 109.2251 106.7143 110.3406 110.5826 111.7298 106.8829 110.6218 106.5071 112.3586 109.9417 109.6877 108.7392 108.4932 107.4867 111.9773 111.0088 111.4656 106.4036 110.1391 105.5363 112.9661 109.8823 109.0929 108.6385 109.3724 106.6944 111.9713 109.9928 109.83 108.827 108.5595 107.5441 112.962 109.1239 109.1698 109.3985 109.2728 106.7213 110.1922 109.0834 109.4672 110.0606 110.1715 107.8217 110.1819 109.1054 109.4756 110.0427 110.179 107.8124 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 44 44 11 11 13 13 5 5 5 13 13 13 5 5 5 11 11 11 15 15 15 31 31 31 12 12 12 31 31 31 1 3 40 40 40 41 41 41 42 42 42 43 43 43 11 11 11 19 19 19 20 20 20 10 10 10 19 19 19 20 20 20 9 9 9 21 21 21 22 22 22 3 3 3 27 27 27 28 28 28 13 13 13 29 29 29 30 30 30 4 4 4 32 32 32 33 33 33 15 15 15 34 34 34 35 35 35 1 1 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 5 5 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 5 5 5 5 5 5 11 11 11 11 11 11 13 13 13 13 13 13 12 12 12 12 12 12 15 15 15 15 15 15 8 8 17 17 17 17 17 17 18 18 18 18 18 18 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 3 8 1 8 1 8 9 23 24 9 23 24 14 27 28 14 27 28 10 25 26 10 25 26 16 32 33 16 32 33 2 2 14 36 37 14 36 37 16 38 39 16 38 39 12 21 22 12 21 22 12 21 22 3 23 24 3 23 24 3 23 24 4 25 26 4 25 26 4 25 26 17 29 30 17 29 30 17 29 30 6 36 37 6 36 37 6 36 37 18 34 35 18 34 35 18 34 35 7 38 39 7 38 39 7 38 39 -113.1836 116.5354 -40.9257 89.9947 82.355 -146.7246 -158.3615 -40.3229 78.1271 79.9946 -161.9668 -43.5168 76.0026 -165.2334 -47.8903 -159.9974 -41.2334 76.1097 179.577 -59.1732 58.8167 -58.8064 62.4435 -179.5666 -179.649 59.2141 -58.9626 58.7816 -62.3554 179.468 -48.9166 -179.9989 -176.9836 62.0882 -55.6722 -60.8297 178.2422 60.4817 -60.7812 178.3052 60.5383 -176.9469 62.1395 -55.6274 178.8748 57.0686 -59.1077 -59.8997 178.2942 62.1179 56.1342 -65.672 178.1517 -179.6338 60.0789 -55.4819 59.4546 -60.8327 -176.3935 -58.8068 -179.0941 65.3451 179.8975 57.9614 -58.657 -58.2662 179.7977 63.1793 57.9937 -63.9424 179.4392 -179.2288 -57.7376 58.906 59.3172 -179.1916 -62.548 -54.5961 66.8951 -176.4613 -179.3138 -58.9723 59.7956 58.495 178.8365 -62.3955 -57.606 62.7355 -178.4966 -179.238 58.8441 -57.4479 -57.43 -179.3478 64.3602 59.3411 -62.5768 -178.8688 -179.3178 -58.967 59.783 -57.5545 62.7963 -178.4537 58.95 179.3008 -61.9492 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 237 264 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 44 44 44 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= 12880 NPrTT= 64002 LenC2= 9849 LenP2D= 30366. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 2.35D-03 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 237 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00134 0.00181 0.00338 0.00365 0.00369 0.00373 0.00379 0.00381 0.00425 0.00822 0.00908 0.00914 0.00925 0.00948 0.01005 0.01586 0.01784 0.02451 0.02858 0.03027 0.03539 0.03548 0.03630 0.03666 0.04191 0.04288 0.04299 0.04360 0.04432 0.04451 0.04825 0.04841 0.04847 0.04873 0.05342 0.05463 0.05552 0.05563 0.05620 0.05649 0.07237 0.08107 0.08173 0.08301 0.08341 0.09034 0.09100 0.09189 0.09206 0.09241 0.09514 0.11775 0.12039 0.12057 0.12165 0.12207 0.12642 0.12690 0.12720 0.12740 0.12815 0.12916 0.14797 0.15906 0.16000 0.16001 0.16029 0.17504 0.19520 0.20560 0.21771 0.21806 0.21888 0.21895 0.21900 0.21903 0.21920 0.22040 0.22613 0.22749 0.23069 0.23821 0.28700 0.29285 0.29364 0.29415 0.29434 0.29452 0.29601 0.29732 0.32810 0.33636 0.33847 0.33872 0.33879 0.33892 0.33904 0.33939 0.33945 0.33954 0.33968 0.34005 0.34018 0.34039 0.34107 0.34170 0.34190 0.34208 0.34228 0.34236 0.34522 0.36579 0.37119 0.37124 0.37387 0.37806 0.41315 0.43101 0.44410 0.44464 0.44479 0.44482 0.45809 0.50057 0.61303 0.97584 RFO step: Lambda=-3.08263370D-08. 1 2 0.00085493 0.00000037 0.00000048 0.00000042 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 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 2.85228 1.93135 2.46965 2.57564 2.83148 2.83077 2.79244 2.79634 1.94821 2.59350 2.78653 1.93478 1.93677 2.79137 1.93762 1.93591 2.92003 2.91242 2.09126 2.09470 2.91275 2.09264 2.09938 2.08576 2.10054 2.11905 2.09578 2.90470 2.08802 2.10151 2.91725 2.09480 2.08634 2.91109 2.11947 2.09562 2.91460 2.08693 2.10237 2.09330 2.11536 2.09284 2.11533 1.70860 1.99823 1.99626 2.02916 2.00305 1.94170 1.93817 2.06201 2.05075 2.16334 2.00305 1.99029 1.95693 1.98506 1.99930 1.95213 1.94540 1.94923 1.92841 1.90333 1.89680 1.92142 1.86273 1.96267 1.92898 1.90896 1.89154 1.90751 1.86131 1.94772 1.86827 1.92265 1.91832 1.92980 1.87468 1.93819 1.97183 1.88125 1.90615 1.90671 1.85699 1.96641 1.84587 1.91732 1.91557 1.93149 1.88361 1.94517 1.91528 1.92555 1.90112 1.90495 1.87007 1.93854 1.96448 1.88245 1.90975 1.90841 1.85767 1.96757 1.91516 1.90572 1.90496 1.90210 1.86551 1.92286 1.88284 1.99067 1.90611 1.89693 1.86218 1.92961 1.88320 1.98797 1.90076 1.89791 1.86162 -3.06009 -0.04099 -1.24507 2.02755 1.15914 -1.85142 -2.49408 -0.39452 1.63851 1.39925 -2.78438 -0.75135 0.97508 3.06768 -1.18702 -2.91741 -0.82481 1.20368 3.10877 -1.02578 1.02082 -0.95533 1.19330 -3.04328 3.13687 0.98865 -1.05532 0.91599 -1.23224 3.00698 0.04439 3.05574 2.95310 0.87381 -1.19147 -1.03862 -3.11792 1.09999 -1.04263 -3.11953 1.10046 2.96503 0.88813 -1.17505 3.14001 1.02361 -1.02052 -1.02963 3.13716 1.09302 1.01253 -1.10387 3.13518 -3.13185 1.08141 -0.98532 1.01952 -1.05041 -3.11714 -1.01483 -3.08475 1.13170 -3.12352 0.97371 -1.05083 -0.98585 3.11138 1.08684 1.03619 -1.14977 3.10888 3.10533 -1.07047 0.98614 1.05345 -3.12234 -1.06573 -1.02362 1.08377 3.14038 3.13588 -1.08226 0.94303 1.02022 3.08527 -1.17263 -1.01618 1.04886 3.07416 -3.13223 1.02385 -1.01546 -0.95284 -3.07995 1.16393 1.07549 -1.05161 -3.09092 3.13980 -1.07716 0.94508 -1.01053 1.05569 3.07794 1.02097 3.08719 -1.17375 -0.00004 -0.00003 -0.00010 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00005 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00004 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00038 0.00039 0.00032 0.00031 0.00026 0.00043 0.00043 0.00037 0.00004 0.00004 0.00004 -0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00000 0.00005 0.00006 0.00005 0.00026 -0.00040 -0.00008 -0.00012 -0.00010 0.00011 0.00007 0.00009 0.00002 0.00000 0.00001 -0.00001 -0.00003 -0.00002 -0.00003 -0.00001 -0.00001 0.00000 0.00002 0.00003 -0.00001 0.00002 0.00002 0.00041 0.00026 0.00030 0.00038 0.00023 0.00027 0.00039 0.00024 0.00028 0.00018 0.00018 0.00019 0.00014 0.00013 0.00014 0.00018 0.00018 0.00018 -0.00013 -0.00015 -0.00019 -0.00010 -0.00011 -0.00016 -0.00004 -0.00006 -0.00010 -0.00029 -0.00026 -0.00028 -0.00027 -0.00024 -0.00026 -0.00029 -0.00026 -0.00028 0.00003 0.00003 0.00004 0.00003 0.00002 0.00003 0.00003 0.00002 0.00003 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00003 -0.00001 -0.00001 -0.00013 -0.00014 -0.00013 -0.00008 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00009 -0.00004 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00002 -0.00005 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00003 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00010 0.00014 0.00009 0.00000 -0.00004 -0.00003 -0.00002 -0.00005 -0.00009 0.00012 0.00006 0.00005 0.00004 0.00001 0.00001 -0.00001 -0.00001 0.00004 0.00001 0.00001 0.00001 -0.00004 -0.00003 -0.00001 -0.00003 0.00002 0.00002 0.00002 -0.00001 -0.00009 0.00010 -0.00007 0.00011 0.00001 -0.00004 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00003 0.00007 0.00003 -0.00001 -0.00004 0.00002 -0.00004 -0.00004 0.00000 0.00007 -0.00002 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00002 -0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00000 -0.00001 -0.00022 -0.00022 0.00001 0.00005 0.00028 0.00114 0.00129 0.00125 0.00083 0.00097 0.00093 0.00023 0.00024 0.00021 0.00057 0.00058 0.00055 0.00008 0.00008 0.00008 -0.00001 -0.00002 -0.00001 -0.00007 -0.00006 -0.00007 0.00002 0.00004 0.00002 0.00018 -0.00005 -0.00027 -0.00031 -0.00028 -0.00011 -0.00014 -0.00012 -0.00016 -0.00019 -0.00018 -0.00018 -0.00020 -0.00019 0.00000 0.00001 0.00003 0.00005 0.00006 0.00008 0.00002 0.00003 0.00005 0.00051 0.00038 0.00036 0.00047 0.00033 0.00031 0.00053 0.00039 0.00037 0.00008 0.00009 0.00010 0.00005 0.00006 0.00007 0.00006 0.00007 0.00008 -0.00024 -0.00025 -0.00032 -0.00022 -0.00023 -0.00030 -0.00018 -0.00018 -0.00025 -0.00045 -0.00043 -0.00044 -0.00041 -0.00039 -0.00041 -0.00043 -0.00041 -0.00043 -0.00004 -0.00005 -0.00003 -0.00005 -0.00006 -0.00005 -0.00005 -0.00006 -0.00004 -0.00008 -0.00007 -0.00007 -0.00007 -0.00006 -0.00006 -0.00009 -0.00008 -0.00008 2.85215 1.93121 2.46952 2.57557 2.83149 2.83078 2.79245 2.79635 1.94822 2.59341 2.78648 1.93477 1.93676 2.79135 1.93762 1.93590 2.92005 2.91237 2.09125 2.09470 2.91275 2.09265 2.09938 2.08577 2.10052 2.11905 2.09578 2.90473 2.08803 2.10151 2.91724 2.09480 2.08633 2.91109 2.11948 2.09562 2.91461 2.08693 2.10237 2.09330 2.11537 2.09284 2.11534 1.70870 1.99837 1.99634 2.02916 2.00301 1.94167 1.93814 2.06196 2.05066 2.16346 2.00311 1.99034 1.95697 1.98507 1.99931 1.95212 1.94539 1.94927 1.92842 1.90334 1.89681 1.92137 1.86269 1.96265 1.92896 1.90897 1.89156 1.90752 1.86130 1.94763 1.86836 1.92258 1.91843 1.92981 1.87464 1.93820 1.97182 1.88126 1.90614 1.90670 1.85699 1.96640 1.84584 1.91738 1.91559 1.93148 1.88357 1.94519 1.91524 1.92551 1.90113 1.90502 1.87005 1.93855 1.96447 1.88246 1.90974 1.90840 1.85768 1.96756 1.91516 1.90573 1.90497 1.90210 1.86549 1.92288 1.88284 1.99067 1.90613 1.89692 1.86216 1.92961 1.88319 1.98796 1.90077 1.89790 1.86162 -3.06011 -0.04120 -1.24529 2.02756 1.15919 -1.85114 -2.49293 -0.39323 1.63976 1.40007 -2.78341 -0.75042 0.97531 3.06792 -1.18681 -2.91683 -0.82422 1.20423 3.10886 -1.02571 1.02090 -0.95533 1.19329 -3.04329 3.13680 0.98859 -1.05539 0.91601 -1.23220 3.00700 0.04457 3.05569 2.95283 0.87350 -1.19175 -1.03873 -3.11806 1.09987 -1.04280 -3.11972 1.10029 2.96486 0.88793 -1.17524 3.14002 1.02362 -1.02050 -1.02957 3.13722 1.09310 1.01256 -1.10384 3.13523 -3.13134 1.08179 -0.98496 1.01999 -1.05007 -3.11682 -1.01430 -3.08436 1.13207 -3.12344 0.97380 -1.05074 -0.98580 3.11145 1.08691 1.03625 -1.14970 3.10895 3.10508 -1.07072 0.98582 1.05323 -3.12257 -1.06603 -1.02379 1.08359 3.14013 3.13543 -1.08269 0.94259 1.01980 3.08487 -1.17304 -1.01662 1.04845 3.07373 -3.13227 1.02380 -1.01549 -0.95289 -3.08001 1.16388 1.07545 -1.05167 -3.09096 3.13972 -1.07723 0.94502 -1.01060 1.05563 3.07788 1.02088 3.08711 -1.17382 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000098 0.000010 0.003081 0.000855 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.424826e-08 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 2 3 3 3 4 4 4 5 6 6 6 7 7 7 9 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 18 18 5 44 8 5 11 13 12 15 31 8 17 40 41 18 42 43 10 11 19 20 12 21 22 23 24 25 26 14 27 28 17 29 30 16 32 33 18 34 35 36 37 38 39 1.5094 1.022 1.3069 1.363 1.4984 1.498 1.4777 1.4798 1.0309 1.3724 1.4746 1.0238 1.0249 1.4771 1.0253 1.0244 1.5452 1.5412 1.1066 1.1085 1.5414 1.1074 1.1109 1.1037 1.1116 1.1214 1.109 1.5371 1.1049 1.1121 1.5437 1.1085 1.104 1.5405 1.1216 1.109 1.5423 1.1044 1.1125 1.1077 1.1194 1.1075 1.1194 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 5 5 5 11 12 12 15 1 1 3 17 17 40 18 18 42 2 10 10 10 11 11 19 9 9 9 12 12 21 3 3 3 9 9 23 4 4 4 10 10 25 3 3 3 14 14 27 13 13 13 17 17 29 4 4 4 16 16 32 15 15 15 18 18 34 6 6 6 14 14 36 7 7 7 16 16 38 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 44 11 13 13 15 31 31 3 8 8 40 41 41 42 43 43 5 11 19 20 19 20 20 12 21 22 21 22 22 9 23 24 23 24 24 10 25 26 25 26 26 14 27 28 27 28 28 17 29 30 29 30 30 16 32 33 32 33 33 18 34 35 34 35 35 14 36 37 36 37 37 16 38 39 38 39 39 97.8957 114.4901 114.3771 116.2624 114.7661 111.2513 111.0488 118.1444 117.4994 123.9505 114.7663 114.0352 112.124 113.7354 114.5517 111.8488 111.4631 111.6825 110.4898 109.0529 108.6785 110.0891 106.7265 112.4526 110.5225 109.3752 108.3771 109.292 106.6452 111.5964 107.0438 110.1598 109.9116 110.5692 107.4112 111.0501 112.9774 107.7874 109.2142 109.2465 106.3977 112.6672 105.7604 109.8542 109.7539 110.6664 107.923 111.4498 109.7374 110.3261 108.9264 109.1454 107.147 111.0704 112.5567 107.8563 109.4204 109.344 106.4366 112.7335 109.7303 109.1899 109.1462 108.9824 106.8856 110.172 107.8788 114.0572 109.212 108.6862 106.6951 110.5583 107.8991 113.9021 108.9053 108.7422 106.6632 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 44 44 11 11 13 13 5 5 5 13 13 13 5 5 5 11 11 11 15 15 15 31 31 31 12 12 12 31 31 31 1 3 40 40 40 41 41 41 42 42 42 43 43 43 11 11 11 19 19 19 20 20 20 10 10 10 19 19 19 20 20 20 9 9 9 21 21 21 22 22 22 3 3 3 27 27 27 28 28 28 13 13 13 29 29 29 30 30 30 4 4 4 32 32 32 33 33 33 15 15 15 34 34 34 35 35 1 1 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 5 5 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 5 5 5 5 5 5 11 11 11 11 11 11 13 13 13 13 13 13 12 12 12 12 12 12 15 15 15 15 15 15 8 8 17 17 17 17 17 17 18 18 18 18 18 18 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 3 8 1 8 1 8 9 23 24 9 23 24 14 27 28 14 27 28 10 25 26 10 25 26 16 32 33 16 32 33 2 2 14 36 37 14 36 37 16 38 39 16 38 39 12 21 22 12 21 22 12 21 22 3 23 24 3 23 24 3 23 24 4 25 26 4 25 26 4 25 26 17 29 30 17 29 30 17 29 30 6 36 37 6 36 37 6 36 37 18 34 35 18 34 35 18 34 35 7 38 39 7 38 39 7 38 -175.3303 -2.3485 -71.3372 116.1702 66.4138 -106.0788 -142.9 -22.6041 93.88 80.171 -159.5331 -43.049 55.8678 175.765 -68.0113 -167.1552 -47.258 68.9656 178.1196 -58.773 58.4888 -54.7362 68.3712 -174.367 179.7295 56.6454 -60.4653 52.4821 -70.602 172.2873 2.5434 175.0808 169.2003 50.0656 -68.2663 -59.5088 -178.6435 63.0246 -59.7385 -178.7361 63.052 169.8839 50.8863 -67.3256 179.9094 58.6484 -58.4717 -58.9933 179.7458 62.6256 58.014 -63.247 179.6329 -179.4418 61.96 -56.4549 58.4142 -60.184 -178.5989 -58.1453 -176.7434 64.8417 -178.9645 55.7895 -60.2083 -56.4849 178.2691 62.2712 59.3693 -65.8767 178.1254 177.9221 -61.3335 56.5018 60.3584 -178.8971 -61.0618 -58.6491 62.0954 179.9307 179.6724 -62.009 54.0316 58.4541 176.7727 -67.1867 -58.2231 60.0955 176.1361 -179.4635 58.6621 -58.1814 -54.5938 -176.4681 66.6883 61.6213 -60.253 -177.0966 179.8971 -61.717 54.1493 -57.8993 60.4867 176.353 58.4971 176.883 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 236.14599999999984 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2.166181 2.817655 3.666016 4.608289 5.225457 6.586633 5.787220 7.765825 0.000000 5.029125 6.143782 2.758907 4.150140 4.079640 6.202254 8.968643 4.930142 1.108465 2.175923 2.185752 2.788276 2.974764 4.139253 5.169755 6.532485 4.949933 7.705933 1.777482 0.000000 5.672464 7.221970 4.190742 2.695970 5.202383 8.378244 7.456198 6.230970 2.194021 1.107379 2.800943 2.162944 4.721168 6.174717 4.084325 5.028592 7.000786 6.455544 3.112308 2.542318 0.000000 5.580204 6.610474 4.177595 2.734470 4.925368 8.868183 7.511123 5.663105 2.181943 1.110944 2.783137 2.177488 5.185671 6.500207 4.136342 5.082364 7.617785 6.511462 2.543450 3.093645 1.779121 0.000000 3.038272 4.149450 2.105413 5.201691 2.435667 7.103473 10.082464 3.308422 2.179941 2.815635 1.103736 4.244531 3.427550 4.629515 6.578187 7.633037 5.943344 9.044890 2.500760 3.098034 3.171320 2.588890 0.000000 3.185851 5.078249 2.151427 5.157918 2.964376 6.531831 10.017788 4.227513 2.194216 2.785031 1.111560 4.228250 2.705190 4.204812 6.532321 7.573574 5.173611 8.988411 3.096754 2.567700 2.572701 3.100173 1.785504 0.000000 7.255415 7.874767 5.185780 2.175940 6.206906 8.994232 6.578918 6.701563 2.777224 2.184230 4.214805 1.121352 5.906180 6.939546 2.803717 4.225674 7.888204 5.268899 2.566937 3.087710 3.091220 2.549482 4.423879 4.760980 0.000000 7.329170 8.408974 5.215224 2.101150 6.442502 8.550982 6.490686 7.207455 2.808076 2.175482 4.232616 1.109039 5.526826 6.668511 2.715387 4.134265 7.328842 5.182984 3.165298 2.572851 2.503310 3.092146 4.786460 4.430465 1.785932 0.000000 4.054912 5.338530 2.089008 6.310995 3.298152 4.149611 11.095509 4.249005 2.854245 4.162740 2.655889 5.006312 1.104930 2.175222 7.348708 8.678343 2.791754 9.850233 3.347350 2.230385 4.234278 4.914177 3.705889 2.778022 5.282762 4.687424 0.000000 2.839620 4.684195 2.147602 7.337369 2.758227 4.155347 12.180320 3.939778 3.850059 5.007247 2.887123 6.179605 1.112070 2.192243 8.548550 9.744955 2.794996 11.041801 4.456855 3.598958 4.865954 5.533289 3.711638 2.624428 6.566124 6.028193 1.792719 0.000000 3.173400 3.517592 2.794544 8.956790 2.655955 2.704323 13.882559 2.939235 5.115034 6.572495 4.251939 7.616086 2.177692 1.108519 10.080117 11.417471 2.173033 12.637475 5.192258 4.956428 6.785921 6.963187 4.791426 4.567551 7.655115 7.522069 3.092010 2.542296 0.000000 4.300305 4.370086 2.764478 8.141952 3.228539 2.704087 12.943989 3.366782 4.424528 5.960197 4.106184 6.706408 2.181868 1.104041 9.090121 10.525275 2.172556 11.614876 4.294975 4.080956 6.349309 6.489346 4.796262 4.658200 6.599036 6.502697 2.524684 3.107941 1.780270 0.000000 8.036806 9.055713 6.501330 1.030950 7.373083 10.830077 5.038979 8.068970 4.135815 2.679661 5.134923 2.085860 7.307263 8.613628 2.085280 2.661963 9.561492 4.114920 4.382816 4.651840 2.953694 2.485879 5.073181 5.285901 2.549083 2.975702 6.782202 7.655969 9.223318 8.517465 0.000000 9.726304 10.442780 7.747180 2.172765 8.779393 11.376918 4.146221 9.302331 5.259248 4.221479 6.649249 2.782249 8.368810 9.445281 1.121577 2.186314 10.250089 2.774190 5.191591 5.421852 4.711377 4.425999 6.800951 6.985718 2.626859 3.089317 7.632730 8.932758 10.219743 9.113754 2.556607 0.000000 9.659660 10.734432 7.655903 2.103765 8.831749 10.927816 4.176977 9.560706 5.181363 4.134075 6.552447 2.732416 7.995543 9.139895 1.108957 2.175913 9.722278 2.823600 5.425941 5.056209 4.262772 4.678964 6.934822 6.654410 3.144894 2.485036 7.131430 8.431000 10.006613 8.943002 2.974755 1.786501 0.000000 10.496896 11.804179 8.910887 2.733808 9.939045 12.707745 2.709225 10.775268 6.494578 5.068348 7.562285 4.127994 9.392102 10.728855 2.177460 1.104354 11.385728 2.171568 6.908695 6.626924 4.878356 5.239917 7.719591 7.447538 4.754235 4.316577 8.663949 9.616036 11.479667 10.695560 2.967027 3.101812 2.509456 0.000000 10.479780 11.471646 8.927877 2.724966 9.824763 13.059355 2.714701 10.484695 6.500501 5.071267 7.576092 4.116543 9.656780 10.943025 2.176572 1.112527 11.797921 2.175504 6.679491 6.864917 5.197368 4.933382 7.521480 7.667930 4.400079 4.663086 9.033535 9.996127 11.612692 10.799738 2.455241 2.556846 3.092514 1.780744 0.000000 5.565867 6.447520 4.176827 8.613753 4.954041 2.098651 13.166726 5.549787 5.341861 6.667119 5.167347 7.281057 2.799794 2.176153 9.459277 10.844296 1.107728 11.861617 5.611929 4.568412 6.720471 7.469685 6.140446 5.251337 7.455783 6.744759 2.589675 3.161543 3.086573 2.499725 9.199859 9.682216 9.051099 10.827171 11.325923 0.000000 4.711517 5.916428 4.149982 9.305428 4.575789 2.184753 14.004214 5.305798 5.859330 7.140788 5.215176 8.052037 2.731808 2.177955 10.335472 11.627320 1.119398 12.783131 6.277191 5.292757 7.041214 7.811177 6.076935 5.082395 8.344303 7.654771 3.068243 2.511615 2.545205 3.089815 9.776820 10.661376 10.022638 11.509209 12.020922 1.786773 0.000000 12.156558 13.227455 10.239533 4.178199 11.376329 13.496462 2.100952 12.082574 7.745052 6.565801 9.070440 5.216922 10.604207 11.757925 2.817474 2.170763 12.300056 1.107483 7.945304 7.674002 6.606771 6.905197 9.349101 9.119277 5.495618 5.104896 9.734836 10.996294 12.626836 11.547852 4.654716 3.123798 2.620935 2.496416 3.086610 11.585065 12.578061 0.000000 12.100470 12.879230 10.197291 4.135345 11.224267 13.750176 2.185140 11.766202 7.691855 6.523716 9.034587 5.148414 10.778202 11.883885 2.759493 2.177454 12.610603 1.119385 7.679488 7.814749 6.813555 6.642014 9.145955 9.261749 5.118118 5.331916 9.999963 11.277649 12.681963 11.567069 4.326695 2.493415 3.113536 3.089668 2.548165 11.976761 12.983530 1.786197 0.000000 6.704534 7.092656 5.899721 10.951359 6.249330 1.023843 15.523826 6.501674 7.513079 8.926785 7.153441 9.580066 4.643011 3.397621 11.788402 13.201622 2.118372 14.194370 7.635133 6.848422 9.028509 9.641068 7.991042 7.291003 9.651458 9.080397 4.807558 4.873521 3.696978 3.612632 11.499606 11.939641 11.385245 13.215036 13.663177 2.398114 2.602686 13.908843 14.255630 0.000000 5.552230 5.651184 5.177751 10.917910 5.181631 1.024896 15.702195 5.260599 7.208282 8.685405 6.585081 9.530964 4.164632 2.734396 11.893456 13.294273 2.110885 14.395054 7.259969 6.772368 8.851524 9.233194 7.251025 6.805152 9.550823 9.218373 4.697501 4.387796 2.528749 3.043505 11.327721 12.013565 11.643108 13.341984 13.624668 2.990450 2.562733 14.237511 14.427629 1.699721 0.000000 12.998210 14.003555 11.433599 5.132035 12.357841 15.393888 1.025346 13.012565 8.977590 7.563716 10.088901 6.505583 12.092929 13.367554 4.180982 2.740856 14.137448 2.110101 9.143160 9.244818 7.607272 7.469200 10.055873 10.130967 6.737018 6.860642 11.403081 12.414424 14.083425 13.204076 4.989604 4.386944 4.719993 3.048912 2.538421 13.583804 14.355005 2.990562 2.559139 15.937374 16.012865 0.000000 13.929785 14.979202 12.191132 5.877209 13.228459 15.764558 1.024437 13.909356 9.690516 8.364782 10.917108 7.141663 12.691731 13.910150 4.664129 3.402697 14.538241 2.118708 9.867915 9.778230 8.377111 8.467627 11.031066 10.941328 7.377404 7.251893 11.892768 13.036678 14.717439 13.717204 6.005590 4.852744 4.839929 3.621314 3.704938 13.875086 14.779521 2.402444 2.594753 16.218284 16.464668 1.697833 0.000000 1.022029 1.858403 3.186020 8.854692 1.935596 6.090995 13.749663 2.293095 5.380864 6.402591 3.939497 7.813891 3.855859 4.160614 10.223128 11.299235 5.381776 12.714797 5.536656 5.860628 6.550482 6.267705 3.686669 4.137568 7.927507 8.156773 4.887023 3.724254 3.440406 4.682093 8.748886 10.427798 10.480442 11.317246 11.189992 6.184998 5.290140 12.967470 12.814743 7.044571 5.709119 13.718040 14.700981 0.000000 0.6903917 0.0868253 0.0796811 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= 213 214 215 216 216 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 12880 NPrTT= 64002 LenC2= 9675 LenP2D= 29829. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 2.38D-03 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 212 212 213 213 213 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -873.748443578339 -873.805845338296 -0.057401759957 -873.956804670283 -0.150959331988 -872.474146150697 1.482658519586 -871.976979618150 0.497166532547 -871.976942000879 0.000037617272 -866.889393972700 5.087548028178 -866.246565773802 0.642828198899 -855.615697667474 10.630868106328 -873.623576614810 -18.007878947336 -871.514903927815 2.108672686995 -874.136703556927 -2.621799629112 -874.235687244845 -0.098983687918 -874.252048173361 -0.016360928515 -874.253619385514 -0.001571212153 -874.255179986211 -0.001560600697 -874.256581069343 -0.001401083132 -874.257531234111 -0.000950164768 -874.257659678982 -0.000128444871 -874.257696628542 -0.000036949560 -874.257708554004 -0.000011925462 -874.257710818661 -0.000002264656 -874.257710991550 -0.000000172889 -874.257711000830 -0.000000009280 -874.257711001802 -0.000000000973 -874.257711001817 -0.000000000015 -874.257711001838 -0.000000000020 -874.257711002 27 8.715512190530e+02 -4.681324506704e+03 1.615201399784e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777352. IVT= 182894 IEndB= 182894 NGot= 939524096 MDV= 574071297 LenX= 574071297 LenY= 574017032 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.16152954e-01 -1.10608701e+00 6.23041960e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 8 8 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.000843912 0.004862631 0.021905404 -0.037855369 0.059077942 -0.001685574 -0.014581762 0.008053529 0.004368915 -0.002197862 -0.004399093 0.013611404 0.050431364 -0.067980650 0.024473198 -0.006236947 -0.008558813 -0.007103239 0.012541161 0.001071972 0.006220736 0.007133694 0.001603658 -0.070909649 0.007251875 0.000891522 -0.001492478 0.000557378 -0.000277536 0.003077637 0.020773229 0.008678198 -0.004520211 -0.012372246 0.003667239 0.003824969 -0.013676989 -0.020171401 -0.003424310 -0.000716499 -0.000314874 -0.000230781 0.013701248 0.001630806 0.003189284 -0.002193590 -0.004895751 0.001443018 0.004876255 0.006417488 -0.000259055 -0.007972060 0.002371974 0.000902069 -0.003312512 0.000548546 -0.005729794 -0.002216097 -0.008124583 0.001000157 0.002540915 -0.000205080 0.006562624 0.001096473 0.008428461 -0.000774473 -0.004323665 0.004725726 -0.001591363 0.001045902 -0.001005343 0.008568289 -0.004246047 -0.002412472 -0.015898030 0.001959817 -0.006850952 0.001410362 0.008896379 0.003139151 -0.001374196 -0.002772411 0.002881891 0.010187551 -0.005086834 0.005190326 -0.001757135 0.001236730 -0.001631547 -0.003494268 0.001257422 0.010783079 0.001796197 0.002266700 -0.003236056 -0.016380020 -0.003058150 -0.006157669 0.001663668 0.001002557 -0.000873714 0.004245574 0.001360050 0.008684405 -0.001416404 0.006226675 -0.004352920 0.000747011 0.001853088 0.007014864 0.016324173 -0.001339486 -0.006849692 0.002041345 -0.008478518 -0.001891719 -0.015218853 -0.001337422 -0.013302885 -0.000602482 -0.007309636 0.007476556 -0.007499086 -0.000009260 0.012272660 0.003590482 0.011159433 -0.007333530 0.001582294 -0.017031071 0.001353654 0.018625042 0.070909649 0.013617356 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -874.312272485516 -874.312292699513 -0.000020213997 -874.312274299048 0.000018400465 -874.312292752678 -0.000018453630 -874.312294020329 -0.000001267651 -874.312294038100 -0.000000017771 -874.312294043934 -0.000000005833 -874.312294044503 -0.000000000569 -874.312294044546 -0.000000000043 -874.312294044530 0.000000000016 -874.312294045 10 8.701425497349e+02 -4.637333157888e+03 1.594162933273e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777352. IVT= 182894 IEndB= 182894 NGot= 939524096 MDV= 574071297 LenX= 574071297 LenY= 574017032 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 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 -18.808056 -18.785788 -14.134525 -14.118842 -14.065234 -13.977182 -13.973014 -13.968627 -9.942729 -9.942346 -9.927037 -9.920145 -9.918352 -9.916207 -9.906159 -9.900716 -9.898702 -9.887719 -1.066841 -0.976131 -0.909120 -0.820350 -0.800980 -0.793566 -0.791964 -0.729942 -0.705878 -0.686023 -0.652113 -0.625222 -0.593914 -0.562436 -0.544333 -0.537287 -0.534754 -0.521786 -0.485235 -0.471480 -0.465197 -0.448266 -0.440291 -0.439470 -0.426138 -0.419059 -0.412479 -0.400322 -0.396130 -0.391234 -0.388209 -0.378029 -0.374967 -0.362394 -0.354281 -0.346157 -0.332401 -0.326255 -0.320467 -0.318371 -0.315671 -0.307774 -0.304075 -0.302011 -0.299739 -0.292520 -0.290581 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2.351049 2.470656 2.311097 2.411271 2.426981 2.562620 2.953405 2.650172 2.728453 2.791226 2.713510 2.578681 2.891920 2.989062 2.978830 3.234469 3.067074 2.984964 2.882773 2.851145 2.633581 2.885043 2.939985 2.679439 2.971580 2.758284 2.809535 2.566579 2.603842 2.695300 2.678195 2.546330 2.647940 3.048708 2.714266 2.613512 2.814071 3.003932 2.661366 2.817308 2.735212 2.724007 2.931499 3.269362 3.010387 3.714900 3.446794 3.193076 2.982335 3.733441 4.770177 3.464056 4.940590 57.410139 57.410635 57.413687 57.402903 57.396900 57.401144 57.392300 57.377941 57.378805 57.374964 80.108793 80.050817 80.073415 80.073761 80.061934 80.071901 105.851546 105.847383 8.701425497349D+02 PT6345.100S 2017-04-14T06:03:56.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O O N N N N N N C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.360977 -0.223471 -0.015486 -0.240530 -0.074564 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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 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 -18.80806 -18.78579 -14.13452 -14.11884 -14.06523 -13.97718 -13.97301 -13.96863 -9.94273 -9.94235 -9.92704 -9.92015 -9.91835 -9.91621 -9.90616 -9.90072 -9.89870 -9.88772 -1.06684 -0.97613 -0.90912 -0.82035 -0.80098 -0.79357 -0.79196 -0.72994 -0.70588 -0.68602 -0.65211 -0.62522 -0.59391 -0.56244 -0.54433 -0.53729 -0.53475 -0.52179 -0.48523 -0.47148 -0.46520 -0.44827 -0.44029 -0.43947 -0.42614 -0.41906 -0.41248 -0.40032 -0.39613 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5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S 1.13263 0.85907 0.97148 0.94085 1.16832 1.19979 0.96846 0.38359 0.41678 0.34614 1.13273 0.85897 0.98507 0.93742 0.98341 0.99754 1.31748 0.30727 0.32506 0.47212 1.15935 0.83087 0.83290 0.75958 0.88318 0.87731 1.24879 0.03784 0.03366 0.35440 1.15937 0.83098 0.83428 0.76687 0.89365 0.95038 1.19641 0.07893 0.11904 0.44669 1.15966 0.83053 0.87924 0.65957 1.03519 1.04045 0.84095 0.23937 0.25688 0.13514 1.15929 0.83123 0.83093 0.76450 0.94276 0.94227 1.19486 0.20315 0.16151 0.54043 1.15931 0.83121 0.83212 0.76632 0.91843 0.94402 1.21302 0.17604 0.16552 0.56477 1.16056 0.82951 0.96890 0.83918 0.83944 0.85160 0.98010 0.11189 0.13429 0.17374 1.17429 0.81422 0.72487 0.61296 0.85328 0.90205 0.90655 0.04923 0.15872 0.16513 1.17429 0.81422 0.72304 0.62433 0.85287 0.89845 0.90784 0.06492 0.15335 0.16680 1.17436 0.81415 0.73601 0.63957 0.77289 0.93014 0.91954 0.01673 0.17845 0.17736 1.17435 0.81425 0.73098 0.62052 0.80835 0.91530 0.89948 0.02583 0.19505 0.18702 1.17434 0.81417 0.73376 0.64184 0.92065 0.78990 0.91723 0.11571 0.06845 0.16664 1.17428 0.81421 0.72638 0.61045 0.87845 0.87757 0.91222 0.12651 0.08543 0.16632 1.17434 0.81428 0.73080 0.61812 0.82403 0.90335 0.89662 0.03223 0.18557 0.17101 1.17430 0.81420 0.72648 0.60701 0.85323 0.88951 0.91581 0.05970 0.15236 0.18622 1.17435 0.81432 0.72984 0.61802 0.83978 0.88735 0.88911 0.11006 0.14271 0.16463 1.17436 0.81433 0.73094 0.61257 0.80787 0.91011 0.89678 0.05769 0.18880 0.17573 0.51173 0.26728 0.51450 0.29362 0.51130 0.27081 0.51300 0.30346 0.51273 0.24981 0.51316 0.27038 0.51261 0.30704 0.51592 0.27835 0.51494 0.27440 0.51107 0.26665 0.51221 0.28187 0.50919 0.25025 0.50676 0.25715 0.51276 0.31624 0.51591 0.27936 0.51038 0.24734 0.51307 0.31800 0.51618 0.28076 0.51412 0.30809 0.51610 0.27938 0.51438 0.31199 0.50303 0.22079 0.50197 0.23274 0.50306 0.23808 0.50351 0.22364 0.45676 0.17092 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O O N N N N N N C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.387131 -0.317058 -0.017861 -0.276590 -0.076994 -0.570907 -0.570758 0.110792 -0.361302 -0.380115 -0.359199 -0.371135 -0.342692 -0.371808 -0.350346 -0.378816 -0.370170 -0.369174 0.220991 0.191880 0.217895 0.183545 0.237458 0.216453 0.180354 0.205733 0.210658 0.222287 0.205926 0.240554 0.236085 0.170996 0.204730 0.242285 0.168929 0.203056 0.177795 0.204515 0.173634 0.276183 0.265292 0.258864 0.272850 0.372318 0.00000 1.10656121e+00 -9.56988089e-01 3.25782013e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.8126 -2.4324 0.8281 3.8096 -106.5225 -107.6907 -122.6760 20.4074 -28.7400 -0.9659 5.7739 4.6057 -10.3796 20.4074 -28.7400 -0.9659 93.8720 5.8406 -1.7871 6.5947 -58.5584 -46.7426 -3.9727 12.4731 24.1953 3.2635 -12455.4225 -1545.8324 -411.6685 537.3476 -1222.9957 29.6588 -5.4086 45.4428 -1.3863 -2495.1782 -2868.6881 -399.7577 22.6643 -106.1269 -75.3538 0 -874.312294 3.428E-9 1.518E-5 4.2927566,3.4242355,-7.7169921,15.1724209,-21.3675119,-0.7181586 C01 [X(C10H26N6O2)] 1.1065612 -0.9569881 0.325782 @ -0.000023876 0.000013445 -0.000061837 0.000075787 -0.000069040 -0.000007044 0.000018707 0.000001349 -0.000000816 0.000000719 -0.000000636 0.000004297 -0.000023602 0.000025785 -0.000017464 0.000010379 -0.000002973 0.000034094 -0.000009503 -0.000002095 -0.000007815 -0.000063961 0.000039871 0.000036819 -0.000026247 -0.000001802 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-0.000004209 0.000011490 0.000003992 0.000003091 0.000017486 0.000001549 0.000002201 0.000003272 -0.000001381 -0.000001488 -0.000004893 0.000003258 -0.000000403 0.000008576 0.000005400 -0.000005166 0.000003978 -0.000000914 0.000005191 -0.000004409 0.000001202 0.000005453 0.000000296 0.000021537 -0.000018084 0.000005267 236.14599999999984 AuxInfo=1/0/N:10,9,16,14,18,17,12,15,11,13,7,6,4,8,3,5,2,1/CRV:14.2,17.1/rA:44OO1NNNNNN2CCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s3;;;s2s5;;s9;s3s9;s4s10;s3;s13;s4;s15;s6s14;s7s16;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s4;s15;s15;s16;s16;s17;s17;s18;s18;s6;s6;s7;s7;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000005259 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C10H26N6O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 236.14599999999984 0 1 AuxInfo=1/0/N:10,9,16,14,18,17,12,15,11,13,7,6,4,8,3,5,2,1/CRV:14.2,17.1/rA:44OO1NNNNNN2CCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s3;;;s2s5;;s9;s3s9;s4s10;s3;s13;s4;s15;s6s14;s7s16;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s4;s15;s15;s16;s16;s17;s17;s18;s18;s6;s6;s7;s7;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21123.inp" -scrdir="/scratch/" chk=000005259-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000005259 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 16 16 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000096 0.000023 0.072814 0.021880 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.925965e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1298.7153640558 232 536 232 72 72 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 236.14599999999984 AuxInfo=1/0/N:10,9,16,14,18,17,12,15,11,13,7,6,4,8,3,5,2,1/CRV:14.2,17.1/rA:44OO1NNNNNN2CCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s3;;;s2s5;;s9;s3s9;s4s10;s3;s13;s4;s15;s6s14;s7s16;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s4;s15;s15;s16;s16;s17;s17;s18;s18;s6;s6;s7;s7;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.551119 0.000000 2.465081 3.509867 0.000000 8.078806 9.178747 6.339555 0.000000 1.509361 2.214508 1.362972 7.357629 0.000000 5.782034 6.078260 5.000951 10.346001 5.273027 0.000000 12.985191 14.057463 11.309582 4.972404 12.316638 15.034322 0.000000 2.464685 1.306885 2.414657 8.108165 1.372420 5.481373 13.012199 0.000000 4.609645 5.622866 2.514007 3.868748 3.653401 6.766366 8.822666 4.457886 0.000000 5.612928 6.793665 3.885614 2.489092 4.888425 8.223145 7.453861 5.731145 1.545212 0.000000 3.120550 4.480809 1.498357 5.042958 2.407470 6.323603 10.003204 3.477098 1.541185 2.553948 0.000000 7.044636 8.023387 5.079492 1.477698 6.171437 8.956125 6.297207 6.877919 2.565681 1.541359 3.932975 0.000000 3.071340 4.375472 1.497982 6.965211 2.405625 3.841549 11.855331 3.401192 3.262706 4.629606 2.544668 5.679239 0.000000 3.676461 4.271759 2.526127 8.248341 2.935103 2.475367 13.107849 3.411485 4.487514 5.964100 3.887738 6.878034 1.537099 0.000000 9.454060 10.436935 7.567499 1.479759 8.639907 11.248334 3.862373 9.315041 5.055031 3.842824 6.368867 2.491045 8.106348 9.295641 0.000000 10.529301 11.613911 8.828100 2.490347 9.840247 12.663926 2.482094 10.557387 6.345685 4.973928 7.525483 3.841961 9.401887 10.667205 1.540481 0.000000 4.864826 5.663456 3.888608 9.073806 4.386632 1.474566 13.784044 4.918572 5.543302 6.936184 5.077768 7.732466 2.545836 1.543744 10.032885 11.402022 0.000000 11.948689 12.940525 10.127788 3.870333 11.181919 13.710180 1.477132 11.842379 7.617748 6.346565 8.894986 5.056379 10.642168 11.832310 2.566758 1.542341 12.500719 0.000000 4.919250 5.406881 2.738290 4.189371 3.716363 6.846685 9.026278 4.186258 1.106645 2.193054 2.166180 2.817655 3.666017 4.608289 5.225457 6.586633 5.787219 7.765825 0.000000 5.029125 6.143783 2.758908 4.150140 4.079640 6.202254 8.968643 4.930143 1.108465 2.175923 2.185752 2.788276 2.974765 4.139253 5.169755 6.532485 4.949933 7.705932 1.777482 0.000000 5.672464 7.221970 4.190742 2.695970 5.202383 8.378244 7.456198 6.230971 2.194022 1.107379 2.800943 2.162944 4.721168 6.174717 4.084325 5.028592 7.000786 6.455544 3.112308 2.542317 0.000000 5.580205 6.610474 4.177595 2.734469 4.925368 8.868184 7.511123 5.663106 2.181943 1.110943 2.783137 2.177487 5.185671 6.500207 4.136342 5.082364 7.617785 6.511461 2.543450 3.093645 1.779121 0.000000 3.038272 4.149450 2.105413 5.201691 2.435667 7.103473 10.082464 3.308423 2.179941 2.815635 1.103735 4.244531 3.427550 4.629515 6.578187 7.633038 5.943343 9.044890 2.500759 3.098034 3.171320 2.588891 0.000000 3.185851 5.078250 2.151428 5.157918 2.964376 6.531831 10.017789 4.227513 2.194216 2.785031 1.111561 4.228250 2.705190 4.204812 6.532321 7.573575 5.173611 8.988411 3.096754 2.567699 2.572701 3.100173 1.785505 0.000000 7.255415 7.874767 5.185780 2.175940 6.206906 8.994232 6.578918 6.701563 2.777223 2.184230 4.214805 1.121352 5.906180 6.939545 2.803716 4.225675 7.888203 5.268898 2.566937 3.087710 3.091220 2.549482 4.423879 4.760980 0.000000 7.329171 8.408975 5.215224 2.101150 6.442502 8.550982 6.490686 7.207455 2.808076 2.175482 4.232616 1.109038 5.526827 6.668512 2.715386 4.134265 7.328842 5.182984 3.165298 2.572851 2.503311 3.092146 4.786460 4.430465 1.785931 0.000000 4.054913 5.338530 2.089008 6.310995 3.298153 4.149611 11.095509 4.249006 2.854246 4.162740 2.655890 5.006312 1.104931 2.175222 7.348708 8.678343 2.791754 9.850233 3.347350 2.230385 4.234278 4.914178 3.705890 2.778022 5.282762 4.687424 0.000000 2.839619 4.684195 2.147602 7.337369 2.758228 4.155348 12.180320 3.939778 3.850059 5.007247 2.887123 6.179604 1.112069 2.192243 8.548549 9.744955 2.794996 11.041801 4.456855 3.598958 4.865954 5.533289 3.711638 2.624428 6.566123 6.028194 1.792720 0.000000 3.173400 3.517592 2.794544 8.956790 2.655955 2.704323 13.882559 2.939235 5.115034 6.572495 4.251940 7.616086 2.177691 1.108519 10.080117 11.417472 2.173033 12.637475 5.192258 4.956428 6.785922 6.963187 4.791426 4.567552 7.655115 7.522069 3.092010 2.542296 0.000000 4.300305 4.370087 2.764478 8.141952 3.228539 2.704087 12.943989 3.366782 4.424528 5.960197 4.106184 6.706408 2.181868 1.104042 9.090120 10.525275 2.172555 11.614876 4.294975 4.080956 6.349309 6.489346 4.796262 4.658200 6.599036 6.502696 2.524683 3.107941 1.780270 0.000000 8.036806 9.055712 6.501329 1.030949 7.373083 10.830077 5.038979 8.068971 4.135815 2.679661 5.134922 2.085859 7.307264 8.613627 2.085280 2.661964 9.561492 4.114919 4.382816 4.651840 2.953694 2.485879 5.073180 5.285901 2.549082 2.975701 6.782201 7.655969 9.223318 8.517465 0.000000 9.726304 10.442780 7.747180 2.172765 8.779393 11.376918 4.146221 9.302332 5.259247 4.221479 6.649249 2.782250 8.368810 9.445281 1.121577 2.186314 10.250089 2.774190 5.191591 5.421852 4.711377 4.425998 6.800951 6.985718 2.626860 3.089317 7.632730 8.932758 10.219744 9.113754 2.556607 0.000000 9.659660 10.734432 7.655904 2.103765 8.831749 10.927816 4.176977 9.560707 5.181363 4.134076 6.552447 2.732416 7.995544 9.139896 1.108957 2.175913 9.722278 2.823600 5.425942 5.056209 4.262772 4.678964 6.934822 6.654410 3.144894 2.485036 7.131430 8.431000 10.006613 8.943002 2.974755 1.786501 0.000000 10.496896 11.804178 8.910887 2.733808 9.939044 12.707745 2.709226 10.775268 6.494577 5.068347 7.562285 4.127994 9.392102 10.728854 2.177459 1.104354 11.385727 2.171568 6.908695 6.626924 4.878356 5.239916 7.719590 7.447537 4.754235 4.316576 8.663948 9.616036 11.479667 10.695559 2.967026 3.101812 2.509456 0.000000 10.479780 11.471646 8.927878 2.724966 9.824763 13.059355 2.714701 10.484696 6.500501 5.071268 7.576093 4.116543 9.656780 10.943025 2.176572 1.112527 11.797921 2.175504 6.679491 6.864917 5.197369 4.933382 7.521480 7.667930 4.400079 4.663086 9.033536 9.996127 11.612693 10.799738 2.455241 2.556846 3.092514 1.780744 0.000000 5.565867 6.447521 4.176827 8.613753 4.954042 2.098651 13.166726 5.549787 5.341862 6.667120 5.167347 7.281057 2.799795 2.176154 9.459277 10.844297 1.107728 11.861617 5.611930 4.568413 6.720471 7.469686 6.140447 5.251337 7.455783 6.744759 2.589675 3.161544 3.086573 2.499725 9.199859 9.682216 9.051100 10.827170 11.325923 0.000000 4.711517 5.916429 4.149982 9.305428 4.575790 2.184753 14.004214 5.305798 5.859330 7.140788 5.215176 8.052037 2.731807 2.177955 10.335471 11.627320 1.119398 12.783130 6.277190 5.292757 7.041214 7.811177 6.076935 5.082395 8.344303 7.654771 3.068243 2.511616 2.545205 3.089814 9.776819 10.661376 10.022638 11.509208 12.020922 1.786773 0.000000 12.156558 13.227455 10.239533 4.178199 11.376329 13.496462 2.100952 12.082574 7.745051 6.565802 9.070440 5.216922 10.604207 11.757925 2.817475 2.170763 12.300055 1.107484 7.945304 7.674002 6.606771 6.905197 9.349101 9.119277 5.495618 5.104895 9.734836 10.996293 12.626836 11.547852 4.654716 3.123798 2.620934 2.496417 3.086610 11.585065 12.578061 0.000000 12.100470 12.879230 10.197292 4.135345 11.224267 13.750176 2.185140 11.766202 7.691855 6.523716 9.034587 5.148414 10.778202 11.883885 2.759493 2.177453 12.610603 1.119384 7.679489 7.814749 6.813555 6.642014 9.145955 9.261749 5.118118 5.331916 9.999963 11.277649 12.681963 11.567069 4.326695 2.493415 3.113535 3.089668 2.548164 11.976761 12.983530 1.786197 0.000000 6.704534 7.092657 5.899721 10.951360 6.249331 1.023843 15.523826 6.501673 7.513079 8.926785 7.153441 9.580066 4.643011 3.397621 11.788402 13.201623 2.118373 14.194369 7.635133 6.848422 9.028509 9.641068 7.991042 7.291003 9.651458 9.080398 4.807558 4.873521 3.696978 3.612632 11.499606 11.939641 11.385245 13.215036 13.663177 2.398114 2.602686 13.908843 14.255630 0.000000 5.552230 5.651185 5.177751 10.917910 5.181632 1.024896 15.702195 5.260599 7.208282 8.685405 6.585082 9.530964 4.164632 2.734396 11.893456 13.294273 2.110885 14.395054 7.259969 6.772369 8.851524 9.233194 7.251026 6.805152 9.550823 9.218373 4.697501 4.387796 2.528749 3.043505 11.327721 12.013565 11.643108 13.341984 13.624668 2.990450 2.562733 14.237511 14.427629 1.699720 0.000000 12.998210 14.003555 11.433599 5.132034 12.357841 15.393888 1.025346 13.012566 8.977590 7.563716 10.088901 6.505583 12.092930 13.367554 4.180982 2.740855 14.137448 2.110101 9.143160 9.244818 7.607272 7.469200 10.055873 10.130967 6.737018 6.860642 11.403081 12.414424 14.083425 13.204076 4.989605 4.386943 4.719993 3.048912 2.538421 13.583805 14.355005 2.990562 2.559139 15.937374 16.012865 0.000000 13.929785 14.979201 12.191132 5.877209 13.228458 15.764558 1.024437 13.909356 9.690515 8.364782 10.917108 7.141663 12.691731 13.910149 4.664129 3.402697 14.538241 2.118708 9.867915 9.778229 8.377111 8.467626 11.031065 10.941328 7.377404 7.251893 11.892767 13.036677 14.717439 13.717203 6.005589 4.852744 4.839928 3.621314 3.704937 13.875086 14.779520 2.402444 2.594752 16.218284 16.464667 1.697832 0.000000 1.022029 1.858403 3.186020 8.854692 1.935597 6.090995 13.749664 2.293095 5.380865 6.402590 3.939497 7.813891 3.855858 4.160613 10.223128 11.299235 5.381775 12.714797 5.536656 5.860628 6.550482 6.267705 3.686669 4.137568 7.927507 8.156774 4.887023 3.724254 3.440406 4.682094 8.748885 10.427798 10.480442 11.317246 11.189992 6.184998 5.290140 12.967470 12.814743 7.044571 5.709119 13.718040 14.700980 0.000000 C10H26N6O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 236.14599999999984 AuxInfo=1/0/N:10,9,16,14,18,17,12,15,11,13,7,6,4,8,3,5,2,1/CRV:14.2,17.1/rA:44OO1NNNNNN2CCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s3;;;s2s5;;s9;s3s9;s4s10;s3;s13;s4;s15;s6s14;s7s16;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s4;s15;s15;s16;s16;s17;s17;s18;s18;s6;s6;s7;s7;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6903917 0.0868253 0.0796811 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= 12880 NPrTT= 64002 LenC2= 9675 LenP2D= 29829. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 2.38D-03 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 212 212 213 213 213 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -873.792054245613 -873.745709875150 0.046344370463 -873.413561395523 0.332148479627 -872.779576107042 0.633985288481 -872.779492618532 0.000083488510 -873.051477637944 -0.271985019412 -871.093690871324 1.957786766620 -872.647966198737 -1.554275327413 -874.132781412606 -1.484815213870 -873.645904032058 0.486877380549 -874.153963302601 -0.508059270544 -873.836246756815 0.317716545786 -874.294982462159 -0.458735705344 -874.306853473953 -0.011871011794 -874.312051869447 -0.005198395494 -874.312238634388 -0.000186764942 -874.312244657038 -0.000006022650 -874.312244785712 -0.000000128674 -874.312244873795 -0.000000088083 -874.312244885049 -0.000000011254 -874.312244885485 -0.000000000437 -874.312244885778 -0.000000000293 -874.312244885782 -0.000000000004 -874.312244886 23 8.701427593280e+02 -4.637333396404e+03 1.594163028134e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=371777744. IVT= 183286 IEndB= 183286 NGot= 939524096 MDV= 574070905 LenX= 574070905 LenY= 574016640 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= 27028 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= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 939523420 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=371607343. 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.15D-14 1.00D-09 XBig12= 2.13D+02 6.96D+00. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.15D-14 1.00D-09 XBig12= 2.29D+02 4.08D+00. 132 vectors produced by pass 2 Test12= 1.15D-14 1.00D-09 XBig12= 1.06D+00 1.80D-01. 132 vectors produced by pass 3 Test12= 1.15D-14 1.00D-09 XBig12= 3.56D-04 2.38D-03. 59 vectors produced by pass 4 Test12= 1.15D-14 1.00D-09 XBig12= 5.25D-08 1.90D-05. 4 vectors produced by pass 5 Test12= 1.15D-14 1.00D-09 XBig12= 3.38D-12 3.44D-07. 1 vectors produced by pass 6 Test12= 1.15D-14 1.00D-09 XBig12= 1.12D-15 5.19D-09. InvSVY: IOpt=1 It= 1 EMax= 3.02D-14 Solved reduced A of dimension 592 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 169.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 213.346 -15.583 158.873 -8.724 0.864 136.148 286.776 -54.495 271.335 -31.465 15.384 278.323 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2696.400S 2017-04-14T06:15:26.000+02:00 -18.80806 -18.78579 -14.13452 -14.11884 -14.06523 -13.97718 -13.97301 -13.96863 -9.94273 -9.94234 -9.92703 -9.92015 -9.91835 -9.91621 -9.90616 -9.90072 -9.89869 -9.88772 -1.06684 -0.97613 -0.90912 -0.82035 -0.80098 -0.79357 -0.79196 -0.72994 -0.70587 -0.68602 -0.65211 -0.62522 -0.59391 -0.56244 -0.54433 -0.53729 -0.53475 -0.52179 -0.48523 -0.47148 -0.46519 -0.44826 -0.44029 -0.43947 -0.42614 -0.41906 -0.41248 -0.40032 -0.39613 -0.39123 -0.38821 -0.37803 -0.37497 -0.36239 -0.35428 -0.34616 -0.33240 -0.32626 -0.32047 -0.31837 -0.31567 -0.30777 -0.30407 -0.30201 -0.29974 -0.29252 -0.29058 -0.28354 -0.22555 -0.21858 -0.20922 -0.17513 -0.17305 -0.16409 -0.09719 -0.03031 0.05492 0.05913 0.06181 0.06833 0.07439 0.07618 0.08970 0.09326 0.09883 0.10391 0.10565 0.11204 0.12110 0.12533 0.13159 0.13714 0.14169 0.14414 0.14798 0.15392 0.15810 0.16125 0.16847 0.17283 0.17806 0.18177 0.18714 0.18912 0.19505 0.20245 0.20535 0.20739 0.21054 0.21534 0.21968 0.22155 0.22824 0.23156 0.23457 0.23958 0.25452 0.26005 0.26476 0.27207 0.28719 0.29025 0.30045 0.30476 0.30594 0.31120 0.31499 0.32668 0.33419 0.34836 0.35673 0.35779 0.36619 0.38128 0.38984 0.39479 0.40645 0.41556 0.41830 0.43190 0.44247 0.45219 0.45510 0.47177 0.47768 0.48923 0.49428 0.49688 0.50837 0.51750 0.53126 0.55043 0.55835 0.57816 0.58510 0.59423 0.60744 0.62238 0.63752 0.65681 0.67471 0.68844 0.72376 0.73577 0.74524 0.75904 0.78046 0.79851 0.80161 0.83729 0.85148 0.86520 0.87026 0.87882 0.89866 0.92310 0.92865 0.94036 0.94371 0.94794 0.96081 0.96851 0.98221 0.98386 0.99173 0.99283 0.99838 1.01015 1.02370 1.03720 1.04624 1.04993 1.05824 1.10167 1.11247 1.12699 1.13679 1.14482 1.16097 1.16993 1.17900 1.18670 1.19396 1.20895 1.23668 1.25998 1.28541 1.31647 1.34653 1.41096 1.43513 1.48461 1.53059 1.57223 1.58884 1.63634 22.47837 22.50294 22.52690 22.57331 22.60133 22.60828 22.63860 22.65211 22.66288 22.67025 31.25777 31.39512 31.46534 31.46882 31.51064 31.52615 41.44729 41.47378 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O O N N N N N N C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.387138 -0.317064 -0.017811 -0.276590 -0.076989 -0.570911 -0.570751 0.110788 -0.361245 -0.380106 -0.359270 -0.371128 -0.342681 -0.371740 -0.350338 -0.378794 -0.370113 -0.369192 0.220979 0.191868 0.217888 0.183542 0.237470 0.216457 0.180350 0.205729 0.210641 0.222273 0.205889 0.240531 0.236084 0.170991 0.204725 0.242280 0.168924 0.203033 0.177766 0.204515 0.173637 0.276183 0.265287 0.258862 0.272850 0.372319 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O N N N N N N C C C C C C C C C C -0.014818 -0.317064 -0.017811 -0.040506 -0.076989 -0.029442 -0.039038 0.110788 0.051601 0.021324 0.094657 0.014950 0.090234 0.074680 0.025378 0.032410 0.010686 0.008960 0.00000 -1.07713011e+00 9.87815294e-01 3.32431432e-01 2.13346288e+02 -1.55829152e+01 1.58872859e+02 -8.72350059e+00 8.64103131e-01 1.36147961e+02 -6.4012 -0.0007 0.0006 0.0010 1.8826 3.7794 15.3088 21.2244 27.7346 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.2811 21.1259 27.5255 29.7845 37.9785 45.5427 56.7883 71.1249 76.3714 90.4696 105.5978 111.0222 129.5203 136.7558 142.8785 154.9624 164.2902 187.7512 225.6677 230.1574 253.7713 275.6457 296.3691 302.4769 350.4091 369.6767 421.9684 440.3108 476.9695 486.4753 500.0460 565.4128 586.0865 598.1216 606.0272 632.9357 675.2481 679.3554 743.6910 768.1933 770.3766 795.9380 864.9183 869.0846 902.3340 926.2940 953.7971 968.7131 987.8590 1009.8743 1027.4182 1041.9705 1058.8070 1066.6276 1082.5286 1085.0638 1092.3462 1100.2708 1105.6811 1112.9417 1117.8191 1140.1569 1149.6631 1186.7602 1197.0160 1208.7340 1220.4164 1222.8003 1235.4762 1245.8948 1269.1906 1274.1258 1279.0857 1285.7116 1286.9518 1289.5384 1296.3471 1299.5197 1314.2536 1327.0025 1352.9648 1356.2303 1368.4785 1389.1606 1392.0466 1395.2609 1409.3795 1451.3608 1465.1673 1467.5924 1468.5042 1469.7523 1477.5267 1480.9619 1487.3134 1493.8033 1495.4739 1500.4294 1638.6849 1640.7941 2834.7399 2844.3229 2859.3577 2861.3931 2949.3787 2952.3439 2952.5387 2961.0249 2982.1229 2988.5346 2990.3132 2992.0908 3009.4750 3011.2758 3023.9072 3046.3324 3048.3703 3065.3500 3073.9155 3078.1895 3108.3222 3416.4318 3453.7051 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