Gaussian 09 GINC-KIMIK2064 CBGUSER 000202520 EM64L-G09RevD.01 7-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 254.17609999999985 0 1 AuxInfo=1/0/N:10,11,12,13,14,15,19,20,16,17,18,7,8,9,5,6,4,1,2,3/E:(1,2,3,4,5,6)(9,10)(12,13)(15,16)(19,20)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1,20.1/rA:43OO1O1NCCC3C3C3CCCCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;;;s5;s6;s1s7s8;s5;s5;s5;s6;s6;s6;s7;s8;s16s17;s18;s4s19;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s17;s1;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13492.inp" -scrdir="/scratch/" chk=000202520.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 000202520 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 16 16 16 14 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 1 1 1 1 15.9949146 15.9949146 15.9949146 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 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 0 2 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 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 (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 4 5 5 5 5 6 6 6 6 7 7 8 8 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 18 19 19 20 9 41 4 4 20 7 10 11 12 8 13 14 15 9 16 9 17 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 18 39 18 40 19 20 42 43 1.3717 1.0074 1.2207 1.224 1.4625 1.5317 1.5395 1.5435 1.5435 1.534 1.5423 1.5406 1.5407 1.4171 1.3951 1.4207 1.3915 1.0966 1.0957 1.0957 1.097 1.0953 1.0979 1.0953 1.0969 1.0979 1.0966 1.0946 1.0946 1.0941 1.0941 1.0982 1.0941 1.0941 1.0982 1.4071 1.0927 1.4093 1.0932 1.4574 1.3474 1.1048 1.0931 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 2 2 3 7 7 7 10 10 11 8 8 8 13 13 14 5 5 9 6 6 9 1 1 7 5 5 5 21 21 22 5 5 5 24 24 25 5 5 5 27 27 28 6 6 6 30 30 31 6 6 6 33 33 34 6 6 6 36 36 37 7 7 18 8 8 18 16 16 17 18 18 20 4 4 19 1 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 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 17 17 17 18 18 18 19 19 19 20 20 20 41 3 20 20 10 11 12 11 12 12 13 14 15 14 15 15 9 16 16 9 17 17 7 8 8 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 18 39 39 18 40 40 17 19 19 20 42 42 19 43 43 112.6288 124.5468 116.9369 118.5163 112.7028 108.9098 108.9047 108.0453 108.0481 110.2188 112.1422 108.7883 108.7814 108.2698 108.2733 110.5926 121.726 121.1997 117.0742 120.9922 121.9489 117.0589 122.1883 114.6201 123.1916 110.9711 111.937 111.9364 106.7441 106.7448 108.2253 111.0103 111.4454 112.5509 107.2925 106.9582 107.306 111.4469 111.0101 112.5504 107.2925 107.304 106.9594 110.5753 112.0039 112.0045 106.7176 106.7178 108.5423 111.4888 111.3408 111.3309 107.7816 107.5322 107.1531 111.3415 111.4894 111.3272 107.7803 107.1564 107.5329 121.64 120.0484 118.3116 121.6878 120.0242 118.2879 119.3474 118.635 122.0177 125.0806 115.91 119.0094 121.3239 113.756 124.9201 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 41 41 2 2 3 3 10 10 11 11 12 12 7 7 7 11 11 11 12 12 12 7 7 7 10 10 10 12 12 12 7 7 7 10 10 10 11 11 11 13 13 14 14 15 15 8 8 8 14 14 14 15 15 15 8 8 8 13 13 13 15 15 15 8 8 8 13 13 13 14 14 14 5 5 16 16 5 5 9 9 6 6 17 17 6 6 9 9 7 7 39 39 8 8 40 40 16 16 17 17 18 18 42 42 1 1 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 9 9 20 20 20 20 7 7 7 7 7 7 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 8 8 8 8 8 8 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 9 9 9 9 16 16 16 16 9 9 9 9 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 7 8 19 43 19 43 9 16 9 16 9 16 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 9 17 9 17 9 17 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 1 8 1 8 18 39 18 39 1 7 1 7 18 40 18 40 17 19 17 19 16 19 16 19 20 42 20 42 4 43 4 43 -0.0059 179.9937 -179.9896 0.0094 0.0109 -179.9901 -179.9999 -0.0046 60.115 -119.8897 -60.1149 119.8804 -179.9964 -60.8539 60.8605 -59.6136 59.5289 -178.7567 59.6254 178.768 -59.5177 57.6294 177.1655 -62.2253 -65.1007 54.4354 175.0446 177.0447 -63.4192 57.19 -177.1586 -57.6216 62.2341 -54.4299 65.1071 -175.0372 63.423 -177.04 -57.1842 179.9928 -0.0122 60.2613 -119.7436 -60.2761 119.719 -179.9938 -61.1066 61.1182 -59.96 58.9272 -178.8479 59.9787 178.8659 -58.9093 57.9344 178.3441 -62.1511 -64.177 56.2327 175.7375 177.3482 -62.2421 57.2627 -178.3311 -57.9222 62.1621 -56.2218 64.1871 -175.7286 62.251 -177.3401 -57.2559 -0.0077 179.9927 179.9968 -0.0028 -179.9919 0.0096 0.0036 -179.9949 -0.0041 179.9955 -179.9994 0.0002 -179.9936 0.007 0.0017 -179.9978 -0.0018 179.9977 179.9967 -0.0038 -0.0009 179.9996 179.9985 -0.001 179.9976 -0.0029 -0.0029 179.9966 179.9984 -0.0005 -0.0012 180.0 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 233 258 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 43 43 43 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= 13861 NPrTT= 69867 LenC2= 12249 LenP2D= 38955. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 2.41D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 233 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00209 0.00230 0.00230 0.00235 0.00238 0.00253 0.00864 0.00871 0.01260 0.01327 0.01377 0.01604 0.01776 0.01911 0.01966 0.02025 0.02044 0.02046 0.02083 0.02101 0.02737 0.02783 0.04500 0.04668 0.05070 0.05176 0.05195 0.05237 0.05258 0.05314 0.05373 0.05408 0.05535 0.05603 0.05623 0.05651 0.05683 0.05805 0.05823 0.06130 0.06528 0.09730 0.13387 0.14676 0.14961 0.15338 0.15764 0.15912 0.15957 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16014 0.16112 0.16132 0.16303 0.16413 0.18786 0.21572 0.22113 0.22613 0.23153 0.23600 0.23872 0.24927 0.24949 0.25056 0.25236 0.27372 0.28026 0.28285 0.28449 0.28506 0.28881 0.29181 0.29510 0.32642 0.33183 0.33739 0.33766 0.33882 0.34021 0.34037 0.34060 0.34135 0.34176 0.34189 0.34201 0.34211 0.34275 0.34285 0.34322 0.34335 0.34345 0.34366 0.34395 0.34446 0.34459 0.34897 0.37352 0.38072 0.39600 0.42801 0.43142 0.45016 0.46186 0.46276 0.49167 0.50497 0.55577 0.58576 0.70118 0.92002 RFO step: Lambda=-3.80659713D-08. 1 2 0.00058547 0.00000034 0.00000034 0.00000012 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 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 2.65432 1.86642 2.45729 2.45298 2.74494 2.94091 2.93629 2.95693 2.95692 2.93134 2.93393 2.94863 2.94866 2.71199 2.66276 2.71585 2.65746 2.08835 2.08798 2.08799 2.08739 2.08881 2.09072 2.08884 2.08740 2.09077 2.08771 2.08997 2.09004 2.09002 2.09061 2.07987 2.09058 2.09003 2.07981 2.68419 2.06637 2.68944 2.06394 2.75373 2.58403 2.07710 2.06048 1.93389 2.16118 2.02956 2.09244 1.95002 1.93266 1.93305 1.85210 1.85167 1.94151 1.95115 1.92095 1.92127 1.87357 1.87433 1.92153 2.13447 2.11206 2.03666 2.12988 2.11549 2.03781 2.11419 2.01950 2.14949 1.90386 1.95431 1.95414 1.87643 1.87611 1.89579 1.92047 1.91534 2.00495 1.88864 1.85909 1.87120 1.91552 1.92034 2.00544 1.88865 1.87073 1.85897 1.89830 1.95656 1.95723 1.87479 1.87479 1.89861 1.93205 1.91083 1.94782 1.88433 1.89616 1.89110 1.91092 1.93207 1.94709 1.88439 1.89148 1.89637 2.13827 2.08720 2.05772 2.13741 2.07069 2.07509 2.06673 2.06271 2.15375 2.21943 2.04661 2.01715 2.10491 1.95968 2.21859 0.00327 -3.13862 -3.14081 0.00042 0.00058 -3.14137 3.14092 -0.00028 1.08040 -2.06080 -1.08202 2.05996 -3.14101 -1.06623 1.06789 -1.03289 1.04190 -3.10717 1.03384 3.10863 -1.04044 1.05462 3.13096 -1.04285 -1.06468 1.01166 3.12104 -3.07100 -0.99466 1.11471 -3.13012 -1.05373 1.04381 -1.01087 1.06552 -3.12012 0.99572 3.07211 -1.11353 -3.14088 0.00141 1.06186 -2.07904 -1.05926 2.08303 -3.14102 -1.07050 1.07124 -1.03278 1.03774 -3.10370 1.03303 3.10355 -1.03790 1.05778 3.13310 -1.05652 -1.06944 1.00588 3.09946 -3.10445 -1.02913 1.06445 -3.13401 -1.05854 1.05553 -1.00613 1.06934 -3.09977 1.02840 3.10387 -1.06524 0.00158 -3.13969 -3.14039 0.00153 3.14079 -0.00085 -0.00043 3.14112 -0.00036 3.14093 3.14057 -0.00133 3.14096 -0.00059 0.00003 -3.14152 -0.00078 3.14053 3.14086 -0.00102 0.00099 -3.14030 -3.14065 0.00125 -3.14031 0.00074 0.00098 -3.14116 3.14099 -0.00019 -0.00006 -3.14124 0.00000 0.00002 0.00003 -0.00004 -0.00002 -0.00002 0.00001 0.00000 0.00000 -0.00003 0.00001 0.00001 0.00000 -0.00003 0.00000 -0.00004 -0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00001 -0.00003 0.00002 0.00001 -0.00004 0.00002 0.00002 0.00001 0.00000 -0.00001 0.00001 0.00001 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 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 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0.00027 0.00025 0.00029 0.00028 0.00026 0.00024 0.00023 0.00021 0.00043 0.00046 0.00053 0.00041 0.00043 0.00050 0.00045 0.00047 0.00054 0.00052 0.00022 0.00047 0.00017 0.00056 0.00026 -0.00135 -0.00136 -0.00140 -0.00134 -0.00135 -0.00139 -0.00129 -0.00130 -0.00134 0.00040 0.00034 0.00039 0.00038 0.00032 0.00037 0.00026 0.00021 0.00025 -0.00008 -0.00013 -0.00011 -0.00009 -0.00013 -0.00012 0.00000 -0.00004 -0.00002 -0.00001 0.00011 0.00011 0.00023 -0.00013 -0.00004 -0.00024 -0.00015 -0.00018 -0.00029 0.00011 0.00000 0.00006 0.00011 -0.00022 -0.00018 0.00004 0.00008 -0.00005 -0.00002 0.00021 0.00017 0.00017 0.00013 0.00011 0.00009 0.00015 0.00012 -0.00002 0.00001 0.00000 0.00003 0.00001 0.00004 0.00005 -0.00003 -0.00010 -0.00005 0.00002 0.00001 0.00001 -0.00006 0.00001 0.00002 0.00000 -0.00004 -0.00001 -0.00008 -0.00003 0.00000 -0.00002 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00002 0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00003 -0.00002 0.00002 -0.00003 -0.00002 0.00005 -0.00001 0.00001 -0.00004 0.00003 0.00005 -0.00003 -0.00004 0.00000 -0.00009 0.00006 0.00011 -0.00003 -0.00005 0.00003 0.00003 -0.00008 0.00003 0.00005 0.00003 0.00001 -0.00004 0.00007 0.00001 -0.00001 -0.00003 0.00000 -0.00004 -0.00004 -0.00001 0.00000 0.00000 0.00001 0.00004 -0.00001 -0.00002 0.00001 0.00002 -0.00001 0.00001 0.00005 0.00000 -0.00004 -0.00003 0.00004 -0.00002 -0.00002 -0.00001 0.00003 -0.00002 0.00001 0.00001 -0.00001 -0.00002 0.00002 -0.00001 -0.00001 0.00003 0.00000 -0.00003 0.00003 -0.00001 -0.00006 0.00007 -0.00004 -0.00001 0.00005 -0.00003 -0.00002 0.00004 0.00004 0.00001 -0.00005 0.00039 0.00028 0.00004 0.00002 0.00001 -0.00001 0.00014 -0.00002 0.00011 -0.00005 0.00017 0.00001 -0.00107 -0.00105 -0.00111 -0.00104 -0.00103 -0.00109 -0.00104 -0.00103 -0.00109 0.00073 0.00070 0.00075 0.00072 0.00070 0.00074 0.00066 0.00064 0.00068 0.00004 0.00005 0.00005 0.00003 0.00004 0.00004 0.00008 0.00009 0.00009 0.00043 0.00009 0.00038 0.00004 0.00047 0.00013 -0.00162 -0.00162 -0.00168 -0.00160 -0.00161 -0.00167 -0.00154 -0.00155 -0.00161 0.00045 0.00041 0.00042 0.00046 0.00042 0.00044 0.00032 0.00027 0.00029 0.00002 -0.00001 0.00002 -0.00002 -0.00005 -0.00002 0.00010 0.00007 0.00010 -0.00004 0.00007 0.00011 0.00022 -0.00012 -0.00003 -0.00027 -0.00017 -0.00018 -0.00029 0.00014 0.00003 0.00006 0.00010 -0.00026 -0.00022 0.00006 0.00009 -0.00003 0.00000 0.00022 0.00019 0.00018 0.00015 0.00009 0.00007 0.00013 0.00011 -0.00002 0.00000 0.00000 0.00002 2.65433 1.86645 2.45734 2.45295 2.74483 2.94086 2.93630 2.95694 2.95693 2.93127 2.93395 2.94866 2.94866 2.71195 2.66274 2.71577 2.65743 2.08834 2.08796 2.08798 2.08737 2.08879 2.09070 2.08883 2.08738 2.09078 2.08770 2.08995 2.09003 2.09002 2.09060 2.07986 2.09057 2.09002 2.07981 2.68420 2.06637 2.68944 2.06394 2.75375 2.58404 2.07707 2.06046 1.93391 2.16115 2.02955 2.09249 1.95000 1.93267 1.93301 1.85213 1.85173 1.94148 1.95111 1.92095 1.92118 1.87363 1.87443 1.92150 2.13442 2.11208 2.03669 2.12979 2.11552 2.03787 2.11422 2.01951 2.14945 1.90394 1.95432 1.95413 1.87639 1.87611 1.89575 1.92043 1.91533 2.00495 1.88865 1.85910 1.87124 1.91552 1.92032 2.00545 1.88868 1.87073 1.85897 1.89836 1.95656 1.95719 1.87476 1.87483 1.89859 1.93204 1.91081 1.94785 1.88431 1.89617 1.89111 1.91091 1.93205 1.94710 1.88439 1.89147 1.89640 2.13827 2.08717 2.05775 2.13740 2.07063 2.07515 2.06669 2.06270 2.15380 2.21940 2.04659 2.01719 2.10495 1.95970 2.21854 0.00366 -3.13834 -3.14077 0.00045 0.00059 -3.14138 3.14106 -0.00030 1.08051 -2.06085 -1.08185 2.05998 3.14111 -1.06728 1.06678 -1.03393 1.04087 -3.10826 1.03280 3.10760 -1.04153 1.05535 3.13166 -1.04210 -1.06396 1.01236 3.12178 -3.07034 -0.99403 1.11540 -3.13008 -1.05369 1.04386 -1.01083 1.06556 -3.12008 0.99580 3.07220 -1.11344 -3.14045 0.00149 1.06223 -2.07901 -1.05879 2.08316 3.14055 -1.07212 1.06956 -1.03438 1.03614 -3.10537 1.03148 3.10200 -1.03951 1.05822 3.13350 -1.05609 -1.06897 1.00630 3.09990 -3.10413 -1.02885 1.06474 -3.13400 -1.05855 1.05556 -1.00616 1.06929 -3.09979 1.02850 3.10394 -1.06513 0.00154 -3.13962 -3.14028 0.00175 3.14067 -0.00087 -0.00070 3.14094 -0.00055 3.14063 3.14071 -0.00130 3.14102 -0.00049 -0.00023 3.14144 -0.00072 3.14062 3.14083 -0.00102 0.00121 -3.14011 -3.14047 0.00140 -3.14021 0.00081 0.00111 -3.14105 3.14097 -0.00019 -0.00006 -3.14122 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000044 0.000009 0.003997 0.000585 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.043849e-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 2 3 4 5 5 5 5 6 6 6 6 7 7 8 8 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 18 19 19 20 9 41 4 4 20 7 10 11 12 8 13 14 15 9 16 9 17 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 18 39 18 40 19 20 42 43 1.4046 0.9877 1.3003 1.2981 1.4526 1.5563 1.5538 1.5647 1.5647 1.5512 1.5526 1.5603 1.5604 1.4351 1.4091 1.4372 1.4063 1.1051 1.1049 1.1049 1.1046 1.1053 1.1064 1.1054 1.1046 1.1064 1.1048 1.106 1.106 1.106 1.1063 1.1006 1.1063 1.106 1.1006 1.4204 1.0935 1.4232 1.0922 1.4572 1.3674 1.0992 1.0904 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 2 2 3 7 7 7 10 10 11 8 8 8 13 13 14 5 5 9 6 6 9 1 1 7 5 5 5 21 21 22 5 5 5 24 24 25 5 5 5 27 27 28 6 6 6 30 30 31 6 6 6 33 33 34 6 6 6 36 36 37 7 7 18 8 8 18 16 16 17 18 18 20 4 4 19 1 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 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 17 17 17 18 18 18 19 19 19 20 20 20 41 3 20 20 10 11 12 11 12 12 13 14 15 14 15 15 9 16 16 9 17 17 7 8 8 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 18 39 39 18 40 40 17 19 19 20 42 42 19 43 43 110.8037 123.8265 116.2855 119.888 111.7278 110.7333 110.7557 106.1176 106.0932 111.2404 111.7928 110.0621 110.0807 107.3475 107.3911 110.0955 122.296 121.012 116.692 122.0331 121.2087 116.7581 121.1344 115.7089 123.1566 109.0833 111.9736 111.9642 107.5113 107.493 108.621 110.0348 109.7408 114.8754 108.2113 106.5182 107.2116 109.7514 110.0274 114.9034 108.2119 107.1851 106.5109 108.7646 112.1027 112.1412 107.4176 107.4173 108.7823 110.6984 109.4822 111.6021 107.964 108.6417 108.3521 109.4877 110.6993 111.5598 107.9679 108.3736 108.6541 122.5137 119.5877 117.8986 122.4645 118.6418 118.8937 118.4149 118.1844 123.4006 127.1638 117.2622 115.574 120.6025 112.2816 127.1159 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 41 41 2 2 3 3 10 10 11 11 12 12 7 7 7 11 11 11 12 12 12 7 7 7 10 10 10 12 12 12 7 7 7 10 10 10 11 11 11 13 13 14 14 15 15 8 8 8 14 14 14 15 15 15 8 8 8 13 13 13 15 15 15 8 8 8 13 13 13 14 14 14 5 5 16 16 5 5 9 9 6 6 17 17 6 6 9 9 7 7 39 39 8 8 40 40 16 16 17 17 18 18 42 1 1 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 9 9 20 20 20 20 7 7 7 7 7 7 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 8 8 8 8 8 8 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 9 9 9 9 16 16 16 16 9 9 9 9 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 7 8 19 43 19 43 9 16 9 16 9 16 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 9 17 9 17 9 17 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 1 8 1 8 18 39 18 39 1 7 1 7 18 40 18 40 17 19 17 19 16 19 16 19 20 42 20 42 4 43 4 0.1875 -179.8295 -179.9551 0.0243 0.0332 -179.9873 179.9615 -0.016 61.9023 -118.0752 -61.9953 118.0273 180.0334 -61.0902 61.1854 -59.18 59.6965 -178.0279 59.2349 178.1114 -59.613 60.4253 179.3909 -59.7509 -61.0016 57.9639 178.8222 -175.9555 -56.9899 63.8683 -179.3429 -60.3745 59.806 -57.9184 61.05 -178.7695 57.0507 176.019 -63.8005 -179.9592 0.0806 60.8398 -119.1204 -60.6912 119.3486 180.0329 -61.3349 61.3776 -59.1739 59.4584 -177.8291 59.1882 177.8204 -59.4671 60.6061 179.5132 -60.5339 -61.2742 57.6329 177.5858 -177.8717 -58.9646 60.9883 -179.5658 -60.65 60.4776 -57.6471 61.2687 -177.6037 58.9231 177.8389 -61.0335 0.0907 -179.8909 -179.9309 0.0875 179.954 -0.0485 -0.0246 179.9728 -0.0208 179.9618 179.9411 -0.0763 179.9637 -0.0336 0.0015 180.0041 -0.0445 179.9391 179.958 -0.0584 0.0567 -179.9259 -179.9459 0.0714 -179.9264 0.0422 0.0563 -179.9751 179.9654 -0.0108 -0.0036 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 254.17609999999985 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-0.22317 0.24398 1.17434 0.81372 0.75071 0.43336 0.92498 0.90788 0.77150 -0.18420 -0.16067 0.23231 1.17438 0.81358 0.76627 0.40759 0.77163 0.96576 0.81635 0.04947 0.11894 0.18075 1.17422 0.81419 0.72435 0.72080 0.92058 0.87283 0.92914 0.21889 0.16963 0.22645 1.17423 0.81423 0.72447 0.70328 0.90814 0.91972 0.89012 0.21458 0.19325 0.15676 1.17423 0.81423 0.72448 0.70326 0.90658 0.91976 0.89166 0.21164 0.19344 0.15955 1.17423 0.81419 0.72531 0.71208 0.89653 0.90035 0.92321 0.17809 0.22373 0.22005 1.17422 0.81424 0.72401 0.70641 0.91624 0.93077 0.87683 0.22147 0.23075 0.16268 1.17422 0.81424 0.72400 0.70643 0.91781 0.93039 0.87564 0.22389 0.23029 0.16073 1.17433 0.81377 0.74620 0.63675 0.92966 0.94487 0.75937 0.21046 0.18070 0.25600 1.17430 0.81373 0.74483 0.63379 0.94053 0.93660 0.76297 0.23601 0.12804 0.24360 1.17427 0.81382 0.75063 0.39837 0.90680 0.93178 0.80123 -0.12383 -0.45841 0.21111 1.17442 0.81387 0.76167 0.53792 0.93257 0.96757 0.70764 0.03933 0.16542 0.21719 1.17433 0.81404 0.75761 0.51226 0.79944 0.95766 0.85062 0.01164 0.13313 0.24632 0.51409 0.25443 0.51463 0.25793 0.51462 0.25792 0.51191 0.24395 0.51405 0.25651 0.52232 0.28376 0.51406 0.25651 0.51192 0.24396 0.52231 0.28374 0.51423 0.25463 0.51628 0.26415 0.51628 0.26417 0.51575 0.26648 0.51602 0.26919 0.51036 0.22537 0.51602 0.26918 0.51575 0.26647 0.51036 0.22540 0.51833 0.21712 0.51938 0.22841 0.46997 0.20160 0.50578 0.21748 0.51054 0.22751 -8.5043 -1.3386 -0.1140 8.6097 -155.9458 -113.0562 -122.1172 11.4068 -0.4494 0.1962 -25.5727 17.3169 8.2559 11.4068 -0.4494 0.1962 -270.1805 -21.7275 -6.4880 -13.7638 -12.0928 -6.7577 20.3738 -9.2750 -2.3400 -0.1547 -7304.4816 -3245.9203 -479.1423 101.9895 -54.3157 -11.4423 -13.2541 -29.6684 -15.0983 -1573.4826 -1019.9849 -645.9683 -4.1477 -11.0964 -11.7025 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 254.17609999999985 AuxInfo=1/0/N:10,11,12,13,14,15,19,20,16,17,18,7,8,9,5,6,4,1,2,3/E:(1,2,3,4,5,6)(9,10)(12,13)(15,16)(19,20)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1,20.1/rA:43OO1O1NCCC3C3C3CCCCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;;;s5;s6;s1s7s8;s5;s5;s5;s6;s6;s6;s7;s8;s16s17;s18;s4s19;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s17;s1;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.912914 0.000000 8.461623 2.292404 0.000000 8.015424 1.300342 1.298060 0.000000 2.995013 8.639303 7.440752 7.466727 0.000000 2.869676 7.460802 7.757722 6.918150 5.232979 0.000000 2.473258 7.330440 6.409606 6.234881 1.556264 3.950149 0.000000 2.406187 6.675593 6.587663 5.920754 3.957573 1.551196 2.526086 0.000000 1.404606 7.557803 7.057205 6.625906 2.620715 2.614681 1.435122 1.437164 0.000000 4.523593 8.559312 7.005291 7.300138 1.553816 6.514881 2.574235 5.095761 3.931546 0.000000 3.145971 9.556306 8.418356 8.414798 1.564738 5.598948 2.567983 4.535264 3.196562 2.492521 0.000000 3.146439 9.554859 8.416749 8.413559 1.564733 5.601852 2.568326 4.537638 3.197809 2.492118 2.582792 0.000000 4.402924 6.754517 7.498400 6.469320 6.517459 1.552571 5.092061 2.569998 3.927690 7.653017 6.962621 6.966323 0.000000 2.984278 8.448553 8.712195 7.905052 5.569557 1.560349 4.502524 2.549801 3.163496 6.934560 6.064884 5.495713 2.507950 0.000000 2.982319 8.455225 8.716959 7.910568 5.566944 1.560364 4.501578 2.550102 3.162608 6.932177 5.489838 6.063909 2.508664 2.557830 0.000000 3.723665 6.059387 5.008732 4.906008 2.582066 4.405838 1.409071 2.854643 2.421109 2.867170 3.647935 3.647898 5.186670 5.153787 5.154356 0.000000 3.679266 5.280379 5.230591 4.517498 4.411983 2.577673 2.855727 1.406266 2.421336 5.188730 5.177839 5.179783 2.866228 3.638062 3.640027 2.442733 0.000000 4.222002 4.868676 4.248771 3.839085 3.905863 3.902911 2.480852 2.480253 2.818457 4.281990 4.849541 4.850183 4.284144 4.836273 4.838328 1.420413 1.423192 0.000000 5.678730 3.593318 2.795983 2.449905 5.046391 5.112997 3.785262 3.828358 4.274667 5.053691 6.020841 6.020540 5.157549 6.073350 6.076735 2.469058 2.536187 1.457209 0.000000 6.615983 2.339600 2.382018 1.452559 6.349680 5.477133 4.999549 4.473421 5.242287 6.420354 7.275800 7.275330 5.119704 6.484147 6.489081 3.769675 3.068287 2.529961 1.367407 0.000000 5.128058 9.622327 7.987017 8.351692 2.181378 7.389238 3.522323 6.040411 4.775599 1.105105 2.694796 2.694781 8.610090 7.709057 7.705756 3.965696 6.245729 5.383336 6.145093 7.512479 0.000000 4.972971 8.142296 6.514921 6.875818 2.218100 6.711594 2.859448 5.249629 4.232153 1.104910 2.742822 3.486285 7.741860 7.357314 7.036620 2.820389 5.167262 4.141654 4.741452 6.087359 1.782384 0.000000 4.972928 8.142447 6.514981 6.876151 2.217987 6.713462 2.860064 5.251410 4.232949 1.104915 3.486514 2.741480 7.744544 7.039731 7.356853 2.821428 5.169334 4.143222 4.742503 6.088233 1.782180 1.794798 0.000000 3.717865 9.158806 7.997794 8.025648 2.202911 5.778060 2.815132 4.660223 3.512744 2.727927 1.104598 3.538887 7.012632 6.499848 5.569684 3.580762 5.113916 4.691517 5.733767 6.954531 3.050759 2.512567 3.763876 0.000000 4.015700 10.493550 9.215584 9.313874 2.199679 6.627212 3.524835 5.596056 4.217610 2.697650 1.105349 2.798397 8.026586 6.972951 6.482493 4.549356 6.241107 5.834748 6.940762 8.235500 2.426633 3.044036 3.722113 1.790277 0.000000 2.515432 9.922215 9.006050 8.856531 2.264697 5.080795 2.883733 4.281137 2.984832 3.505787 1.106359 2.930771 6.521723 5.481935 4.766757 4.138530 5.176353 5.151818 6.451030 7.615677 3.729942 3.790408 4.413725 1.771748 1.780323 0.000000 4.016687 10.491925 9.213682 9.312416 2.199825 6.630037 3.525180 5.598221 4.218881 2.696933 2.799051 1.105366 8.030069 6.489046 6.971558 4.549172 6.242764 5.835153 6.940236 8.234839 2.426243 3.721950 3.041838 3.795827 2.559649 3.236146 0.000000 3.717641 9.155674 7.994599 8.022943 2.202815 5.781743 2.815035 4.663131 3.513746 2.727746 3.538865 1.104602 7.017768 5.575452 6.499804 3.580196 5.116344 4.691957 5.732688 6.953077 3.051487 3.763341 2.511327 4.376467 3.795578 3.951914 1.790302 0.000000 2.516833 9.921868 9.005451 8.856380 2.265055 5.085388 2.885019 4.285068 2.987373 3.505671 2.930661 1.106390 6.527218 4.774535 5.482168 4.139491 5.179709 5.153628 6.451842 7.616362 3.729748 4.413941 3.789544 3.952218 3.234747 2.851578 1.780058 1.771692 0.000000 4.987920 7.632855 8.529091 7.454158 7.385680 2.175891 6.031427 3.514477 4.765831 8.605310 7.732011 7.735610 1.104767 2.710685 2.711685 6.240738 3.963594 5.384403 6.252435 6.147134 9.521951 8.729470 8.731954 7.821995 8.770424 7.173832 8.773941 7.826906 7.179177 0.000000 4.867926 6.211633 7.046792 5.985800 6.722000 2.219417 5.253792 2.860695 4.234725 7.750047 7.391600 7.074370 1.105966 2.764289 3.499468 5.172643 2.825326 4.150304 4.857315 4.694033 8.741836 7.887391 7.683061 7.490955 8.442561 7.063442 8.169013 6.951479 6.696391 1.781894 0.000000 4.868189 6.217328 7.050765 5.990539 6.721607 2.219924 5.254221 2.861627 4.235268 7.749611 7.069736 7.394704 1.106000 3.499232 2.765837 5.173814 2.827449 4.152435 4.860434 4.698536 8.740922 7.679901 7.890166 6.945288 8.164392 6.689940 8.445089 7.495767 7.068308 1.781918 1.798353 0.000000 3.576937 8.029244 8.317829 7.512899 5.748459 2.208581 4.631587 2.807287 3.484199 6.985517 6.499234 5.563292 2.760629 1.105992 3.526308 5.097347 3.585338 4.690295 5.802348 6.149208 7.797280 7.461098 6.915522 6.966973 7.391721 6.064243 6.592008 5.421782 4.931606 3.081486 2.555417 3.796747 0.000000 3.847663 9.122801 9.583329 8.693937 6.598360 2.193179 5.565413 3.508380 4.187313 7.999430 6.974035 6.487932 2.711438 1.106304 2.781645 6.219683 4.541271 5.824459 7.007367 7.291031 8.747890 8.410031 8.135144 7.396696 7.861444 6.289944 7.438102 6.603605 5.687570 2.443490 3.060409 3.734658 1.789376 0.000000 2.301341 9.145537 9.168210 8.480381 5.005403 2.215981 4.199327 2.818099 2.895897 6.452381 5.423104 4.750507 3.488720 1.100620 2.828132 5.108352 4.087685 5.096911 6.445294 7.050031 7.112536 6.979540 6.629984 5.998627 6.236569 4.776005 5.667493 4.937384 3.906639 3.720673 3.798182 4.382315 1.792425 1.789419 0.000000 3.845739 9.129435 9.587997 8.699341 6.595903 2.193253 5.564511 3.508634 4.186466 7.997178 6.482133 6.973313 2.712525 2.781387 1.106289 6.220169 4.543053 5.826327 7.010553 7.295779 8.744736 8.132102 8.409701 6.597830 7.431473 5.679952 7.860340 7.396969 6.290361 2.445058 3.735428 3.062154 3.789836 2.546276 3.155329 0.000000 3.574579 8.041283 8.326555 7.522947 5.744660 2.208605 4.630499 2.808031 3.483262 6.982001 5.555185 6.497095 2.761470 3.526304 1.105994 5.098757 3.588957 4.694225 5.808654 6.158236 7.792244 6.911230 7.460267 5.413538 6.583021 4.921396 7.388660 6.966319 6.063340 3.082583 3.797362 2.557308 4.383253 3.789847 3.852838 1.789410 0.000000 2.297829 9.151063 9.171885 8.484762 5.001369 2.215439 4.197152 2.817370 2.893778 6.448672 4.744374 5.419518 3.488928 2.827854 1.100590 5.107804 4.088512 5.097846 6.447549 7.053783 7.107841 6.626562 6.976932 4.932414 5.660397 3.898848 6.232800 5.995446 4.773223 3.721442 4.381715 3.799402 3.852293 3.155915 2.653114 1.789626 1.792541 0.000000 4.629960 6.133230 4.698442 4.883371 2.777320 5.498895 2.168575 3.947740 3.422506 2.428869 3.882455 3.881515 6.236219 6.213415 6.213951 1.093477 3.424685 2.160270 2.639547 4.006373 3.509624 2.209937 2.210378 3.731280 4.608736 4.607915 4.607617 3.729432 4.607878 7.304190 6.168211 6.169346 6.102721 7.290174 6.122205 7.290645 6.104096 6.121625 0.000000 4.556427 4.709313 5.125082 4.187125 5.504068 2.758233 3.947839 2.154733 3.415519 6.241161 6.234710 6.237105 2.413156 3.867868 3.870500 3.429948 1.092188 2.172664 2.765380 2.771849 7.311039 6.167168 6.169614 6.118491 7.309306 6.182550 7.311379 6.121691 6.186447 3.495426 2.201327 2.204275 3.737241 4.594507 4.558415 4.597073 3.741947 4.559899 4.319872 0.000000 0.987666 9.511513 8.847483 8.530110 2.474826 3.855623 2.515993 3.252557 1.983390 4.025000 2.472018 2.467851 5.383013 3.877835 3.877534 3.907176 4.400041 4.691361 6.120390 7.181617 4.458168 4.578959 4.576957 3.257920 3.188077 1.832225 3.185632 3.251863 1.826412 5.973936 5.815815 5.816852 4.397785 4.719133 3.062233 4.718431 4.397816 3.061068 4.646809 5.359728 0.000000 6.239175 3.881342 2.387263 2.594291 5.056084 6.057848 4.054588 4.670489 4.851011 4.725271 6.071117 6.070136 6.219914 6.962699 6.965677 2.645892 3.495486 2.190652 1.099154 2.091782 5.763061 4.319835 4.320397 5.741494 6.878873 6.670539 6.877631 5.739396 6.670572 7.320209 5.926705 5.929425 6.678905 7.944950 7.225523 7.947773 6.684514 7.227406 2.341815 3.848602 6.533816 0.000000 6.608252 2.446866 3.296928 2.121285 6.824706 5.014185 5.361683 4.289434 5.311784 7.108307 7.685924 7.685813 4.388606 6.042002 6.047735 4.309233 2.929963 2.920273 2.204105 1.090362 8.212618 6.833865 6.834901 7.399042 8.704412 7.879611 8.704153 7.398094 7.880719 5.344538 3.919346 3.924932 5.715537 6.730434 6.746017 6.736003 5.725935 6.750491 4.761867 2.263551 7.293946 3.116458 0.000000 0.3837647 0.2036253 0.1416959 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= 238 238 238 238 240 MxSgAt= 43 MxSgA2= 43. 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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= 13861 NPrTT= 69867 LenC2= 12197 LenP2D= 38575. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 2.66D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 238 238 238 238 239 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -902.062267513325 -902.276534749240 -0.214267235915 -902.570066364669 -0.293531615428 -902.525237941279 0.044828423390 -902.580490019936 -0.055252078658 -902.634083634785 -0.053593614849 -902.635713312571 -0.001629677785 -902.636076381167 -0.000363068596 -902.636150697547 -0.000074316381 -902.636151751014 -0.000001053467 -902.636131353386 0.000020397628 -902.636134060440 -0.000002707054 -902.636132849444 0.000001210996 -902.636134384507 -0.000001535063 -902.636134435294 -0.000000050787 -902.636134441425 -0.000000006131 -902.636134441692 -0.000000000268 -902.636134441772 -0.000000000080 -902.636134441727 0.000000000045 -902.636134442 19 8.993805493245e+02 -5.284069757498e+03 1.891587854628e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 203136 IEndB= 203136 NGot= 402653184 MDV= 402527451 LenX= 402527451 LenY= 402466494 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. -3.34583438e+00 -5.26635471e-01 -4.48545870e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 8 8 8 7 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 1 1 1 1 -0.035564641 -0.008368630 -0.000522570 0.068314358 0.076162904 0.001570297 0.017417048 -0.095766508 -0.000737713 -0.076231856 0.015694679 -0.000761222 -0.002435459 -0.001944333 -0.000004643 0.001798223 0.001841607 0.000057545 0.000590506 -0.004747805 -0.000080322 0.002577665 0.005978045 0.000078630 0.009497019 -0.001346039 0.000128646 0.000975274 -0.000756810 -0.000004470 -0.001856966 -0.002832345 -0.005063401 -0.001971663 -0.002918648 0.004979358 -0.000410734 -0.000106423 0.000000046 -0.008381790 -0.001297273 0.003937019 -0.008374278 -0.001241522 -0.004184516 0.005649276 -0.005104600 0.000021746 0.006282345 0.004603676 0.000120152 0.010519647 -0.002916833 0.000092350 -0.012246444 -0.015042378 -0.000289914 0.003876074 0.013365699 0.000180221 -0.006107637 -0.001908557 -0.000075644 0.003858113 -0.000209460 -0.005014810 0.003734772 -0.000289341 0.005102838 0.003400105 0.000812624 -0.003674789 -0.004525536 -0.004992981 0.001468018 -0.004009933 0.001626070 -0.005049544 -0.004469156 -0.004953468 -0.001703510 0.003309668 0.000720843 0.003774952 -0.004098200 0.001567063 0.004959633 -0.004661940 0.003976720 -0.000021996 0.004389249 -0.001393276 0.006126427 0.004573923 -0.001238995 -0.006057418 0.005449769 -0.000715963 0.005968554 -0.000618454 0.008417626 -0.001072769 -0.000840476 -0.000423729 0.000055962 -0.000666111 0.008398819 0.001224797 0.005614624 -0.000593700 -0.005854718 -0.000791780 -0.000425456 -0.000063966 0.000252933 -0.000423379 0.000001815 -0.002931348 0.001060982 -0.000038153 0.011961788 0.014354699 0.000314997 0.003013696 0.005087288 0.000080628 0.004138327 -0.001710896 0.000031455 0.095766508 0.015192955 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -902.658517131643 -902.658583368421 -0.000066236778 -902.658582034476 0.000001333946 -902.658584595097 -0.000002560621 -902.658833394633 -0.000248799536 -902.658830209642 0.000003184990 -902.658832211619 -0.000002001977 -902.658835793599 -0.000003581980 -902.658835928547 -0.000000134948 -902.658835929447 -0.000000000899 -902.658835929788 -0.000000000341 -902.658835929773 0.000000000015 -902.658835929851 -0.000000000077 -902.658835930 13 8.981808630098e+02 -5.232966299467e+03 1.866815251450e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 203136 IEndB= 203136 NGot= 402653184 MDV= 402527451 LenX= 402527451 LenY= 402466494 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. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.814189 -18.778525 -18.777663 -14.190079 -9.990969 -9.954264 -9.953270 -9.941819 -9.937429 -9.934662 -9.932142 -9.929623 -9.925651 -9.922105 -9.912433 -9.912256 -9.905764 -9.889708 -9.881242 -9.881184 -1.084490 -0.996114 -0.928773 -0.808855 -0.774020 -0.765969 -0.741121 -0.702013 -0.684110 -0.646103 -0.641673 -0.637133 -0.618737 -0.615427 -0.587146 -0.564665 -0.535484 -0.520230 -0.495171 -0.489509 -0.469103 -0.460855 -0.446787 -0.440620 -0.427281 -0.419480 -0.419449 -0.410012 -0.404536 -0.397426 -0.389877 -0.385156 -0.377253 -0.362587 -0.362321 -0.356921 -0.347030 -0.345120 -0.342055 -0.338613 -0.331051 -0.330319 -0.320171 -0.317382 -0.314767 -0.308325 -0.295231 -0.288668 -0.278174 -0.268463 -0.246493 -0.239034 -0.237258 -0.217722 -0.208522 -0.127310 -0.062172 -0.051891 0.000825 0.014424 0.061984 0.074045 0.078809 0.079311 0.082795 0.089230 0.094919 0.102640 0.104222 0.112516 0.116653 0.122475 0.124644 0.126847 0.135668 0.139325 0.140943 0.148810 0.150037 0.150887 0.157251 0.159235 0.171005 0.172515 0.177030 0.182488 0.183332 0.197956 0.202297 0.205711 0.206493 0.210591 0.214205 0.224494 0.234428 0.235723 0.239603 0.242403 0.252989 0.264917 0.265251 0.271283 0.271464 0.279205 0.289111 0.291676 0.298015 0.299990 0.306785 0.322188 0.322879 0.328178 0.330083 0.337336 0.350140 0.350220 0.357091 0.361707 0.371965 0.379502 0.381642 0.391313 0.391757 0.394063 0.397813 0.408539 0.409850 0.434450 0.445294 0.447238 0.459111 0.460396 0.469043 0.474072 0.500737 0.504275 0.506434 0.526367 0.540069 0.544517 0.548739 0.552519 0.570149 0.574276 0.585514 0.601192 0.619236 0.620138 0.622128 0.652656 0.658890 0.687167 0.692004 0.720326 0.733063 0.750140 0.762217 0.773641 0.783784 0.788928 0.825924 0.832827 0.875620 0.893338 0.921287 0.929825 0.936926 0.961678 0.974966 0.980215 0.988170 1.002829 1.034299 1.040859 1.061022 1.064044 1.076158 1.084776 1.085701 1.090553 1.107612 1.120876 1.131545 1.147351 1.150034 1.156821 1.158181 1.173705 1.187418 1.189814 1.223753 1.228614 1.237377 1.265062 1.267365 1.282962 1.295125 1.346657 1.353839 1.365017 1.401939 1.492250 1.510185 1.559750 1.738881 1.756587 22.308277 22.485883 22.547156 22.570751 22.590911 22.603047 22.623498 22.635643 22.636552 22.644093 22.675248 22.693841 22.706358 22.730940 22.757679 22.810493 31.321190 41.467326 41.525775 41.560985 29.115594 29.117372 29.117324 22.047640 15.954866 15.953913 15.960827 15.953457 15.954080 15.953160 15.954040 15.960604 15.952319 15.952111 15.956395 15.956432 15.955842 15.955946 15.956282 15.956386 2.482001 2.563801 2.811832 1.521658 1.476764 1.596576 1.513571 1.770435 1.571295 1.331638 1.395476 1.731808 1.481749 1.332184 1.536913 1.678371 1.499899 1.740472 1.438630 1.565567 1.995786 1.411167 1.709381 1.297202 1.574833 1.489298 1.089844 1.264768 1.483265 1.048252 1.066643 1.163877 1.552749 1.085928 1.272940 1.162142 1.212437 1.053402 1.854745 1.025203 1.181866 1.305263 1.172898 1.358805 1.236593 1.403893 1.240852 1.413389 1.512354 1.446471 2.452046 1.229433 2.380253 2.563551 1.653667 2.212230 1.901424 1.557695 1.744792 1.582045 1.677879 1.259327 1.496324 1.481815 1.455683 1.095448 1.365756 1.604279 1.336839 1.231730 1.350256 1.284852 1.559301 1.181353 1.458890 1.130326 1.110349 1.708378 0.937736 1.469501 1.267864 1.155828 0.873041 1.466285 1.525619 1.239257 1.160605 1.548956 1.807644 1.823846 1.342098 1.404000 1.980773 1.630028 1.801463 1.364712 1.498196 1.389718 1.399291 1.364104 2.065580 1.131618 1.785231 1.203586 1.106437 1.281363 1.463213 2.114279 1.254083 1.266142 1.946230 1.903836 1.407959 1.870002 1.988894 1.783468 1.682941 2.059241 2.238559 2.490626 1.013440 0.972673 2.558129 2.457398 1.504214 2.295037 2.027158 2.523545 2.056955 2.804291 1.937810 1.665709 2.337033 2.386407 2.135002 2.049456 1.773118 2.286908 1.914629 2.348582 2.201828 2.095086 1.689068 2.650438 1.863630 2.552419 2.409887 1.710198 3.172133 2.228511 2.329901 2.069825 2.621626 2.141325 2.375700 2.345790 2.693937 2.455169 2.436701 2.554093 2.753152 2.335483 2.833373 2.921015 2.631462 2.996134 3.161594 3.174040 2.825894 2.957233 3.000753 2.845171 2.835280 2.733370 2.845517 2.630725 2.947121 2.795652 2.624418 2.833837 2.605690 2.852595 2.602895 2.781431 2.771210 2.616870 2.681228 2.971952 2.634679 2.846723 2.585346 2.716983 3.010830 3.035541 2.590079 3.033594 2.831625 2.896124 3.365195 3.353597 3.326048 3.046479 3.238866 4.701933 5.322816 5.110151 57.409233 57.403319 57.404757 57.404098 57.401513 57.397435 57.399182 57.413127 57.398241 57.398311 57.393675 57.400062 57.396529 57.392603 57.400864 57.386750 80.068248 105.852150 105.844487 105.839794 8.981808630098D+02 PT6585.900S Tue Nov 7 16:39:32 2017 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 O O O N 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 H H H H -0.407105 -0.203739 -0.215896 0.105498 0.094616 0.184911 0.399882 0.336045 -0.064719 -0.771069 -0.698784 -0.698816 -0.767771 -0.757608 -0.757653 -0.652102 -0.614422 0.594244 -0.317607 -0.257066 0.231481 0.227444 0.227453 0.244132 0.229438 0.193926 0.229437 0.244123 0.193949 0.231145 0.219571 0.219550 0.217773 0.214782 0.264264 0.214795 0.217783 0.264240 0.264545 0.252211 0.328429 0.276748 0.261941 0.00000 -9.95426 -9.95327 -9.94182 -9.93743 -9.93466 -9.93214 -9.92962 -9.92565 -9.92210 -9.91243 -9.91226 -9.90576 -9.88971 -9.88124 -9.88118 -1.08449 -0.99611 -0.92877 -0.80885 -0.77402 -0.76597 -0.74112 -0.70201 -0.68411 -0.64610 -0.64167 -0.63713 -0.61874 -0.61543 -0.58715 -0.56467 -0.53548 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0.45888 0.19592 0.38491 1.15967 0.83055 0.89912 0.61268 1.00015 0.94630 0.96498 0.14951 0.02567 0.31491 1.17439 0.81395 0.71817 0.55010 0.85261 0.85405 0.84966 0.05363 0.05389 0.00252 1.17440 0.81394 0.72320 0.53326 0.86538 0.82981 0.86268 -0.01210 0.05517 0.00798 1.17435 0.81382 0.74203 0.44212 0.91640 0.88216 0.79470 -0.17070 -0.23003 0.24171 1.17439 0.81377 0.75053 0.45381 0.91391 0.89999 0.76684 -0.19967 -0.16699 0.23174 1.17446 0.81361 0.76411 0.46504 0.75747 0.95511 0.80360 0.05312 0.12169 0.19317 1.17426 0.81420 0.72332 0.72712 0.91374 0.86570 0.92379 0.20867 0.16788 0.22789 1.17427 0.81426 0.72328 0.71165 0.90272 0.91648 0.87957 0.21033 0.20389 0.15624 1.17427 0.81426 0.72330 0.71178 0.90107 0.91607 0.88157 0.20767 0.20402 0.15877 1.17427 0.81420 0.72393 0.71882 0.89003 0.89513 0.91673 0.17254 0.22127 0.22156 1.17426 0.81426 0.72364 0.71302 0.91096 0.92202 0.86897 0.21763 0.22155 0.15996 1.17426 0.81426 0.72362 0.71313 0.91222 0.92159 0.86823 0.21940 0.22111 0.15864 1.17436 0.81378 0.74703 0.64816 0.92272 0.94328 0.75135 0.19572 0.17447 0.25792 1.17434 0.81376 0.74554 0.64251 0.93383 0.93409 0.75557 0.22404 0.12903 0.24613 1.17430 0.81384 0.75006 0.41746 0.90315 0.92512 0.79742 -0.12157 -0.44013 0.21210 1.17443 0.81388 0.76205 0.55070 0.92690 0.96890 0.70317 0.02826 0.16866 0.22006 1.17436 0.81408 0.75948 0.50352 0.80174 0.95068 0.84271 -0.00248 0.13244 0.24183 0.51096 0.26386 0.51119 0.26406 0.51120 0.26417 0.50901 0.25257 0.51008 0.26723 0.51585 0.28219 0.51005 0.26706 0.50900 0.25248 0.51597 0.28230 0.51110 0.26280 0.51183 0.27122 0.51179 0.27112 0.51093 0.27639 0.51115 0.28096 0.50978 0.23070 0.51115 0.28100 0.51093 0.27641 0.50976 0.23048 0.51762 0.21797 0.51885 0.22210 0.48061 0.17632 0.50686 0.21393 0.50991 0.21957 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 O O O N 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 H H H H -0.407753 -0.231201 -0.244141 0.096454 0.077042 0.146288 0.393440 0.361676 -0.101374 -0.746571 -0.692676 -0.692794 -0.748482 -0.726255 -0.726470 -0.628787 -0.598826 0.568256 -0.316994 -0.218373 0.225179 0.224750 0.224636 0.238416 0.222691 0.201957 0.222890 0.238511 0.201730 0.226102 0.216956 0.217089 0.212686 0.207892 0.259513 0.207850 0.212669 0.259758 0.264412 0.259049 0.343074 0.279206 0.270526 0.00000 -3.57163621e+00 -3.71136295e-01 -4.62026588e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -9.0782 -0.9433 -0.1174 9.1278 -160.8914 -112.2701 -122.6422 13.2931 -0.5739 0.2302 -28.9568 19.6644 9.2924 13.2931 -0.5739 0.2302 -299.2999 -14.2898 -6.6636 -17.7174 -4.1474 -7.3261 19.4025 -8.3529 -2.3675 -0.0256 -7635.7448 -3406.2775 -490.8011 187.1648 -60.8906 21.2877 -13.1147 -31.8719 -15.2735 -1623.0511 -1050.1328 -676.6843 -3.2895 -11.8636 -3.4594 0 -902.6588359 5.045E-9 1.088E-5 -21.5286645,14.620025,6.9086395,9.8830883,-0.4266663,0.1711681 C01 [X(C16H23N1O3)] -3.5716362 -0.3711363 -0.0462027 @ 0.000009204 0.000019239 -0.000008071 0.000024802 0.000016082 -0.000003559 0.000001602 0.000036571 -0.000002677 -0.000049188 -0.000057739 -0.000002330 0.000008270 0.000001076 -0.000001485 0.000007013 0.000008839 -0.000007506 0.000004116 0.000009493 -0.000010596 0.000009516 -0.000020907 0.000010345 0.000001258 0.000012015 0.000007568 0.000001072 0.000003515 -0.000002319 -0.000017123 0.000009730 -0.000008968 -0.000002199 0.000006210 0.000011279 0.000016681 -0.000002712 0.000000643 -0.000012837 -0.000012040 0.000004296 -0.000011108 -0.000016927 -0.000000809 -0.000003670 -0.000000177 0.000007647 -0.000010937 -0.000005605 -0.000008799 -0.000002459 0.000013543 -0.000000163 0.000014815 -0.000020158 -0.000000508 0.000025438 0.000001106 -0.000001418 0.000004092 -0.000000837 0.000004735 -0.000008029 -0.000006889 0.000006146 0.000004234 0.000002323 -0.000004580 -0.000002861 -0.000003194 0.000007660 0.000001902 0.000006517 0.000006135 0.000004361 -0.000000299 0.000003528 0.000000307 0.000007261 0.000000938 -0.000001389 0.000003104 -0.000004835 -0.000005604 0.000008478 -0.000001390 0.000007218 -0.000003704 -0.000003177 -0.000003661 0.000008768 -0.000004984 0.000004808 -0.000011780 0.000004910 0.000002928 0.000004844 -0.000002880 0.000005182 -0.000003209 -0.000001377 0.000004789 0.000002541 0.000002603 0.000003485 -0.000004377 -0.000000090 0.000001178 0.000000908 0.000002643 -0.000003581 0.000000486 0.000000537 -0.000006406 -0.000002728 0.000002927 -0.000004625 0.000007691 -0.000008151 -0.000011036 -0.000012850 0.000011063 -0.000009665 0.000004843 -0.000002170 -0.000001894 -0.000009051 -0.000002761 254.17609999999985 AuxInfo=1/0/N:10,11,12,13,14,15,19,20,16,17,18,7,8,9,5,6,4,1,2,3/E:(1,2,3,4,5,6)(9,10)(12,13)(15,16)(19,20)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1,20.1/rA:43OO1O1NCCC3C3C3CCCCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;;;s5;s6;s1s7s8;s5;s5;s5;s6;s6;s6;s7;s8;s16s17;s18;s4s19;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s17;s1;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000202520 EM64L-G09RevD.01 7-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C16H23NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 254.17609999999985 0 1 AuxInfo=1/0/N:10,11,12,13,14,15,19,20,16,17,18,7,8,9,5,6,4,1,2,3/E:(1,2,3,4,5,6)(9,10)(12,13)(15,16)(19,20)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1,20.1/rA:43OO1O1NCCC3C3C3CCCCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;;;s5;s6;s1s7s8;s5;s5;s5;s6;s6;s6;s7;s8;s16s17;s18;s4s19;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s17;s1;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14298.inp" -scrdir="/scratch/" chk=000202520-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 000202520 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 16 16 16 14 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 1 1 1 1 15.9949146 15.9949146 15.9949146 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 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 0 2 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 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 (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| 0.000098 0.000024 0.011530 0.003538 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.011229e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1565.3113541649 246 572 246 75 75 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 43 43 43 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 0 254.17609999999985 AuxInfo=1/0/N:10,11,12,13,14,15,19,20,16,17,18,7,8,9,5,6,4,1,2,3/E:(1,2,3,4,5,6)(9,10)(12,13)(15,16)(19,20)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1,20.1/rA:43OO1O1NCCC3C3C3CCCCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;;;s5;s6;s1s7s8;s5;s5;s5;s6;s6;s6;s7;s8;s16s17;s18;s4s19;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s17;s1;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.912913 0.000000 8.461623 2.292404 0.000000 8.015423 1.300341 1.298061 0.000000 2.995013 8.639303 7.440753 7.466727 0.000000 2.869676 7.460802 7.757723 6.918150 5.232978 0.000000 2.473258 7.330440 6.409606 6.234882 1.556264 3.950150 0.000000 2.406187 6.675593 6.587663 5.920754 3.957573 1.551195 2.526086 0.000000 1.404606 7.557803 7.057205 6.625906 2.620715 2.614680 1.435123 1.437164 0.000000 4.523593 8.559311 7.005291 7.300138 1.553816 6.514880 2.574234 5.095761 3.931546 0.000000 3.145971 9.556306 8.418357 8.414798 1.564738 5.598948 2.567983 4.535264 3.196563 2.492521 0.000000 3.146439 9.554858 8.416749 8.413559 1.564733 5.601851 2.568325 4.537637 3.197809 2.492118 2.582791 0.000000 4.402923 6.754517 7.498400 6.469320 6.517459 1.552572 5.092062 2.569998 3.927690 7.653017 6.962622 6.966323 0.000000 2.984278 8.448553 8.712195 7.905051 5.569556 1.560350 4.502524 2.549801 3.163496 6.934560 6.064885 5.495713 2.507950 0.000000 2.982318 8.455224 8.716959 7.910568 5.566943 1.560363 4.501578 2.550102 3.162607 6.932176 5.489838 6.063908 2.508664 2.557829 0.000000 3.723665 6.059386 5.008732 4.906008 2.582067 4.405839 1.409071 2.854643 2.421110 2.867170 3.647935 3.647898 5.186671 5.153788 5.154356 0.000000 3.679265 5.280378 5.230591 4.517497 4.411983 2.577674 2.855727 1.406266 2.421335 5.188730 5.177840 5.179782 2.866229 3.638062 3.640027 2.442733 0.000000 4.222002 4.868676 4.248772 3.839085 3.905864 3.902911 2.480853 2.480253 2.818458 4.281990 4.849542 4.850183 4.284145 4.836273 4.838328 1.420413 1.423192 0.000000 5.678730 3.593318 2.795982 2.449905 5.046392 5.112998 3.785263 3.828359 4.274668 5.053691 6.020842 6.020540 5.157550 6.073351 6.076735 2.469058 2.536188 1.457210 0.000000 6.615983 2.339599 2.382018 1.452559 6.349680 5.477133 4.999550 4.473421 5.242287 6.420354 7.275800 7.275330 5.119705 6.484147 6.489081 3.769675 3.068287 2.529961 1.367407 0.000000 5.128059 9.622326 7.987017 8.351692 2.181378 7.389238 3.522322 6.040411 4.775600 1.105105 2.694797 2.694781 8.610091 7.709057 7.705756 3.965696 6.245729 5.383336 6.145093 7.512480 0.000000 4.972971 8.142295 6.514921 6.875817 2.218101 6.711593 2.859448 5.249629 4.232153 1.104910 2.742822 3.486285 7.741860 7.357314 7.036619 2.820388 5.167261 4.141654 4.741452 6.087359 1.782385 0.000000 4.972928 8.142446 6.514982 6.876151 2.217988 6.713462 2.860063 5.251410 4.232950 1.104915 3.486514 2.741481 7.744545 7.039732 7.356853 2.821427 5.169334 4.143222 4.742503 6.088234 1.782179 1.794798 0.000000 3.717864 9.158806 7.997795 8.025648 2.202911 5.778059 2.815132 4.660223 3.512744 2.727928 1.104598 3.538887 7.012632 6.499848 5.569684 3.580762 5.113915 4.691517 5.733767 6.954531 3.050760 2.512567 3.763876 0.000000 4.015700 10.493550 9.215584 9.313873 2.199679 6.627211 3.524835 5.596056 4.217610 2.697651 1.105348 2.798397 8.026586 6.972952 6.482492 4.549356 6.241107 5.834748 6.940762 8.235500 2.426633 3.044036 3.722113 1.790277 0.000000 2.515432 9.922215 9.006050 8.856531 2.264696 5.080795 2.883733 4.281137 2.984833 3.505787 1.106359 2.930771 6.521723 5.481935 4.766757 4.138530 5.176353 5.151818 6.451031 7.615677 3.729943 3.790407 4.413725 1.771748 1.780323 0.000000 4.016688 10.491925 9.213682 9.312416 2.199825 6.630037 3.525180 5.598221 4.218881 2.696933 2.799051 1.105367 8.030069 6.489047 6.971558 4.549172 6.242763 5.835153 6.940236 8.234839 2.426243 3.721950 3.041838 3.795827 2.559649 3.236146 0.000000 3.717642 9.155673 7.994599 8.022943 2.202815 5.781743 2.815034 4.663132 3.513746 2.727746 3.538865 1.104603 7.017769 5.575452 6.499804 3.580196 5.116344 4.691957 5.732688 6.953076 3.051487 3.763341 2.511328 4.376467 3.795578 3.951914 1.790302 0.000000 2.516833 9.921867 9.005452 8.856380 2.265055 5.085388 2.885019 4.285068 2.987373 3.505671 2.930660 1.106389 6.527218 4.774535 5.482168 4.139491 5.179709 5.153628 6.451842 7.616362 3.729748 4.413941 3.789545 3.952218 3.234748 2.851578 1.780058 1.771692 0.000000 4.987920 7.632855 8.529091 7.454157 7.385680 2.175892 6.031427 3.514477 4.765831 8.605310 7.732012 7.735610 1.104767 2.710685 2.711685 6.240738 3.963594 5.384403 6.252436 6.147134 9.521952 8.729470 8.731955 7.821995 8.770424 7.173832 8.773941 7.826906 7.179177 0.000000 4.867926 6.211632 7.046792 5.985799 6.722001 2.219418 5.253793 2.860696 4.234725 7.750047 7.391601 7.074370 1.105967 2.764289 3.499469 5.172644 2.825327 4.150304 4.857316 4.694033 8.741836 7.887391 7.683062 7.490956 8.442562 7.063443 8.169014 6.951480 6.696391 1.781895 0.000000 4.868189 6.217328 7.050765 5.990538 6.721607 2.219925 5.254222 2.861627 4.235268 7.749611 7.069737 7.394704 1.106001 3.499233 2.765838 5.173814 2.827450 4.152435 4.860434 4.698536 8.740922 7.679901 7.890166 6.945288 8.164393 6.689940 8.445089 7.495767 7.068309 1.781919 1.798353 0.000000 3.576937 8.029244 8.317830 7.512899 5.748459 2.208581 4.631587 2.807287 3.484199 6.985517 6.499234 5.563292 2.760629 1.105992 3.526308 5.097347 3.585338 4.690295 5.802349 6.149208 7.797280 7.461098 6.915523 6.966972 7.391721 6.064243 6.592008 5.421782 4.931606 3.081486 2.555418 3.796748 0.000000 3.847664 9.122801 9.583329 8.693937 6.598360 2.193180 5.565413 3.508380 4.187313 7.999430 6.974036 6.487932 2.711438 1.106304 2.781645 6.219684 4.541272 5.824459 7.007368 7.291031 8.747890 8.410031 8.135144 7.396696 7.861444 6.289945 7.438102 6.603605 5.687571 2.443490 3.060409 3.734658 1.789376 0.000000 2.301341 9.145536 9.168211 8.480381 5.005403 2.215980 4.199328 2.818099 2.895897 6.452381 5.423104 4.750507 3.488719 1.100620 2.828131 5.108353 4.087686 5.096911 6.445295 7.050031 7.112537 6.979540 6.629984 5.998628 6.236570 4.776005 5.667493 4.937384 3.906640 3.720673 3.798182 4.382315 1.792425 1.789419 0.000000 3.845739 9.129435 9.587998 8.699341 6.595903 2.193253 5.564512 3.508634 4.186467 7.997179 6.482134 6.973313 2.712525 2.781388 1.106290 6.220170 4.543054 5.826327 7.010554 7.295779 8.744737 8.132102 8.409702 6.597830 7.431474 5.679953 7.860341 7.396970 6.290361 2.445058 3.735429 3.062155 3.789837 2.546277 3.155330 0.000000 3.574578 8.041283 8.326555 7.522947 5.744659 2.208604 4.630500 2.808031 3.483262 6.982001 5.555186 6.497094 2.761469 3.526304 1.105994 5.098757 3.588957 4.694225 5.808654 6.158236 7.792244 6.911230 7.460267 5.413538 6.583021 4.921397 7.388660 6.966319 6.063340 3.082582 3.797362 2.557308 4.383252 3.789847 3.852838 1.789410 0.000000 2.297828 9.151063 9.171885 8.484762 5.001369 2.215438 4.197152 2.817369 2.893778 6.448671 4.744374 5.419517 3.488928 2.827854 1.100589 5.107804 4.088512 5.097846 6.447549 7.053782 7.107841 6.626561 6.976931 4.932413 5.660396 3.898848 6.232799 5.995446 4.773223 3.721442 4.381715 3.799402 3.852293 3.155915 2.653114 1.789627 1.792541 0.000000 4.629960 6.133229 4.698442 4.883371 2.777321 5.498895 2.168575 3.947740 3.422506 2.428869 3.882455 3.881515 6.236220 6.213416 6.213951 1.093477 3.424685 2.160270 2.639547 4.006373 3.509624 2.209937 2.210379 3.731280 4.608736 4.607915 4.607617 3.729432 4.607878 7.304190 6.168212 6.169346 6.102722 7.290175 6.122206 7.290646 6.104096 6.121625 0.000000 4.556427 4.709312 5.125082 4.187124 5.504068 2.758234 3.947839 2.154734 3.415519 6.241161 6.234711 6.237105 2.413156 3.867868 3.870500 3.429949 1.092188 2.172664 2.765381 2.771849 7.311039 6.167167 6.169614 6.118491 7.309306 6.182551 7.311379 6.121691 6.186448 3.495427 2.201327 2.204275 3.737242 4.594508 4.558416 4.597073 3.741946 4.559899 4.319872 0.000000 0.987666 9.511513 8.847484 8.530110 2.474826 3.855622 2.515993 3.252557 1.983390 4.025000 2.472018 2.467851 5.383013 3.877836 3.877534 3.907176 4.400041 4.691361 6.120390 7.181617 4.458169 4.578959 4.576957 3.257920 3.188077 1.832225 3.185632 3.251864 1.826412 5.973936 5.815816 5.816852 4.397786 4.719134 3.062234 4.718432 4.397816 3.061067 4.646809 5.359729 0.000000 6.239174 3.881342 2.387264 2.594292 5.056084 6.057848 4.054588 4.670489 4.851011 4.725270 6.071117 6.070135 6.219914 6.962699 6.965677 2.645891 3.495485 2.190652 1.099154 2.091783 5.763060 4.319834 4.320396 5.741494 6.878872 6.670538 6.877631 5.739395 6.670571 7.320210 5.926705 5.929424 6.678905 7.944950 7.225523 7.947773 6.684514 7.227406 2.341815 3.848602 6.533815 0.000000 6.608251 2.446866 3.296928 2.121285 6.824707 5.014185 5.361683 4.289434 5.311784 7.108306 7.685925 7.685812 4.388607 6.042002 6.047735 4.309233 2.929963 2.920273 2.204106 1.090362 8.212618 6.833865 6.834901 7.399042 8.704412 7.879611 8.704153 7.398094 7.880719 5.344538 3.919346 3.924932 5.715537 6.730434 6.746017 6.736003 5.725934 6.750491 4.761868 2.263551 7.293947 3.116459 0.000000 C16H23NO3 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 0 254.17609999999985 AuxInfo=1/0/N:10,11,12,13,14,15,19,20,16,17,18,7,8,9,5,6,4,1,2,3/E:(1,2,3,4,5,6)(9,10)(12,13)(15,16)(19,20)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1,20.1/rA:43OO1O1NCCC3C3C3CCCCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;;;s5;s6;s1s7s8;s5;s5;s5;s6;s6;s6;s7;s8;s16s17;s18;s4s19;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s17;s1;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3837647 0.2036253 0.1416959 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= 13861 NPrTT= 69867 LenC2= 12197 LenP2D= 38575. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 2.66D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 238 238 238 238 238 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -902.087974674746 -902.296662193344 -0.208687518598 -902.572838678949 -0.276176485606 -901.607127744129 0.965710934821 -902.560567644304 -0.953439900175 -902.536825142036 0.023742502268 -902.651405774340 -0.114580632305 -902.657148093748 -0.005742319408 -902.658407236817 -0.001259143069 -902.658593340506 -0.000186103689 -902.658595701878 -0.000002361372 -902.658843199183 -0.000247497305 -902.658845067557 -0.000001868375 -902.658839934750 0.000005132807 -902.658845383253 -0.000005448503 -902.658846191310 -0.000000808057 -902.658846204171 -0.000000012862 -902.658846204583 -0.000000000412 -902.658846204708 -0.000000000126 -902.658846204702 0.000000000006 -902.658846205 20 8.981808178887e+02 -5.232966223289e+03 1.866815205031e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 203548 IEndB= 203548 NGot= 402653184 MDV= 402527039 LenX= 402527039 LenY= 402466082 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= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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= 402652504 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= 780000000 NMat= 132 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= 132 NMatS0= 132 NMatT0= 0 NMatD0= 132 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.28D-14 1.00D-09 XBig12= 1.62D+03 3.67D+01. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.28D-14 1.00D-09 XBig12= 6.23D+02 6.88D+00. 129 vectors produced by pass 2 Test12= 1.28D-14 1.00D-09 XBig12= 2.36D+00 1.64D-01. 129 vectors produced by pass 3 Test12= 1.28D-14 1.00D-09 XBig12= 1.23D-03 3.63D-03. 69 vectors produced by pass 4 Test12= 1.28D-14 1.00D-09 XBig12= 2.62D-07 5.94D-05. 13 vectors produced by pass 5 Test12= 1.28D-14 1.00D-09 XBig12= 1.93D-11 3.75D-07. 2 vectors produced by pass 6 Test12= 1.28D-14 1.00D-09 XBig12= 2.97D-15 4.03D-09. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 600 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 228.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 340.481 1.122 221.206 -0.008 -0.006 123.225 769.759 12.641 428.609 -0.055 0.060 195.813 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5549.800S Tue Nov 7 17:02:48 2017 -18.81419 -18.77852 -18.77766 -14.19008 -9.99097 -9.95426 -9.95327 -9.94182 -9.93743 -9.93466 -9.93215 -9.92962 -9.92565 -9.92211 -9.91244 -9.91226 -9.90577 -9.88970 -9.88124 -9.88119 -1.08449 -0.99611 -0.92877 -0.80886 -0.77402 -0.76597 -0.74112 -0.70201 -0.68411 -0.64610 -0.64167 -0.63713 -0.61874 -0.61543 -0.58715 -0.56467 -0.53549 -0.52023 -0.49517 -0.48951 -0.46910 -0.46085 -0.44679 -0.44062 -0.42728 -0.41948 -0.41945 -0.41001 -0.40454 -0.39743 -0.38988 -0.38516 -0.37725 -0.36259 -0.36232 -0.35692 -0.34703 -0.34512 -0.34205 -0.33861 -0.33105 -0.33032 -0.32017 -0.31738 -0.31477 -0.30833 -0.29523 -0.28867 -0.27818 -0.26846 -0.24649 -0.23903 -0.23726 -0.21772 -0.20852 -0.12731 -0.06217 -0.05189 0.00083 0.01442 0.06198 0.07404 0.07881 0.07931 0.08279 0.08923 0.09492 0.10264 0.10422 0.11251 0.11665 0.12247 0.12464 0.12685 0.13567 0.13932 0.14094 0.14881 0.15004 0.15089 0.15725 0.15924 0.17100 0.17251 0.17703 0.18249 0.18333 0.19795 0.20230 0.20570 0.20649 0.21059 0.21421 0.22449 0.23443 0.23572 0.23960 0.24240 0.25299 0.26492 0.26525 0.27128 0.27147 0.27920 0.28911 0.29168 0.29802 0.29999 0.30678 0.32218 0.32288 0.32818 0.33008 0.33733 0.35014 0.35021 0.35708 0.36171 0.37196 0.37950 0.38164 0.39131 0.39175 0.39406 0.39781 0.40854 0.40985 0.43445 0.44530 0.44723 0.45910 0.46040 0.46903 0.47406 0.50074 0.50427 0.50644 0.52637 0.54007 0.54452 0.54874 0.55253 0.57015 0.57428 0.58551 0.60120 0.61924 0.62015 0.62213 0.65265 0.65889 0.68718 0.69200 0.72033 0.73306 0.75014 0.76222 0.77364 0.78379 0.78893 0.82592 0.83283 0.87562 0.89334 0.92128 0.92982 0.93692 0.96168 0.97497 0.98022 0.98817 1.00282 1.03430 1.04086 1.06102 1.06404 1.07616 1.08478 1.08570 1.09055 1.10761 1.12087 1.13154 1.14735 1.15003 1.15682 1.15818 1.17371 1.18742 1.18981 1.22375 1.22861 1.23738 1.26506 1.26737 1.28296 1.29512 1.34665 1.35384 1.36502 1.40194 1.49225 1.51018 1.55975 1.73888 1.75658 22.30827 22.48588 22.54715 22.57075 22.59091 22.60305 22.62350 22.63564 22.63655 22.64409 22.67525 22.69384 22.70636 22.73094 22.75768 22.81049 31.32119 41.46733 41.52578 41.56099 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 O O O N 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 H H H H -0.407748 -0.231202 -0.244145 0.096460 0.077018 0.146352 0.393384 0.361591 -0.101244 -0.746604 -0.692689 -0.692769 -0.748477 -0.726260 -0.726446 -0.628841 -0.598861 0.568311 -0.316996 -0.218373 0.225190 0.224761 0.224645 0.238417 0.222700 0.201958 0.222886 0.238515 0.201731 0.226090 0.216941 0.217090 0.212682 0.207884 0.259513 0.207848 0.212669 0.259750 0.264417 0.259050 0.343072 0.279207 0.270522 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 O O O N C C C C C C C C C C C C C C C C -0.064676 -0.231202 -0.244145 0.096460 0.077018 0.146352 0.393384 0.361591 -0.101244 -0.072008 -0.029615 -0.029637 -0.088355 -0.046181 -0.046180 -0.364424 -0.339811 0.568311 -0.037789 0.052150 0.00000 -3.57626265e+00 -3.27434801e-01 1.56949391e-03 3.40480731e+02 1.12248412e+00 2.21206395e+02 -8.49171096e-03 -5.66944911e-03 1.23225140e+02 -0.0010 -0.0009 -0.0008 1.3144 4.2229 10.8591 35.5556 44.6139 57.9777 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 35.4454 44.5740 57.9694 64.5822 71.3856 107.9226 145.1693 149.2566 159.8659 167.7689 189.9271 205.5565 211.8745 227.5290 240.1349 242.6834 258.6030 288.9976 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