Gaussian 09 GINC-KIMIK2072 CBGUSER 000038451 EM64L-G09RevD.01 6-May-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 286.1748999999998 0 1 AuxInfo=1/0/N:20,10,11,22,16,13,18,17,15,14,12,9,19,8,21,7,6,4,5,3,2,1/E:(2,3)/CRV:7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1/rA:43OOOO1O1NCC3C3CCC3CCC3CC3C3C3CC3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s2;s1;s2s8;s7;s7;s3s8;;s13;s9;s13;s12;s15s17;s4s6s14;s16;s3s5s6;s6;s10;s10;s10;s11;s11;s11;s13;s13;s14;s14;s15;s16;s16;s17;s18;s20;s20;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26138.inp" -scrdir="/scratch/" chk=000038451.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000038451 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 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 15.9949146 15.9949146 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 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R44 1 1 2 2 3 3 4 5 6 6 6 7 7 8 8 9 10 10 10 11 11 11 12 13 13 13 13 14 14 14 15 15 16 16 16 17 17 18 20 20 20 22 22 22 7 8 7 9 12 21 19 21 19 21 22 10 11 9 12 15 23 24 25 26 27 28 17 14 16 29 30 19 31 32 18 33 20 34 35 18 36 37 38 39 40 41 42 43 1.449 1.3619 1.449 1.3619 1.399 1.4035 1.2341 1.2287 1.4213 1.4248 1.4657 1.5281 1.5281 1.3761 1.3573 1.3796 1.0961 1.0951 1.095 1.095 1.0962 1.095 1.3753 1.5303 1.5283 1.0971 1.0973 1.5229 1.0954 1.0955 1.397 1.084 1.5203 1.0962 1.0963 1.4061 1.0857 1.0867 1.0944 1.0947 1.0947 1.0949 1.0949 1.0923 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A78 7 7 12 19 19 21 1 1 1 2 2 10 1 1 9 2 2 8 7 7 7 23 23 24 7 7 7 26 26 27 3 3 8 14 14 14 16 16 29 13 13 13 19 19 31 9 9 18 13 13 13 20 20 34 12 12 18 15 15 17 4 4 6 16 16 16 38 38 39 3 3 5 6 6 6 41 41 42 1 2 3 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 22 22 22 8 9 21 21 22 22 2 10 11 10 11 11 9 12 12 8 15 15 23 24 25 24 25 25 26 27 28 27 28 28 8 17 17 16 29 30 29 30 30 19 31 32 31 32 32 18 33 33 20 34 35 34 35 35 18 36 36 17 37 37 6 14 14 38 39 40 39 40 40 5 6 6 41 42 43 42 43 43 101.3975 101.3998 114.4974 126.7039 116.1604 117.1357 112.5653 108.381 108.3832 108.3986 108.3859 110.7427 112.3192 127.4766 120.2042 112.3182 125.9098 121.7719 110.4537 111.3016 111.292 107.1666 107.1524 109.3022 111.3007 110.4636 111.291 107.1614 109.2968 107.1549 120.0095 119.2528 120.7377 111.3257 109.7491 109.6161 109.7411 109.5402 106.7599 112.5743 108.8538 108.8782 108.5873 108.3882 109.5247 117.6214 121.5398 120.8388 111.4898 109.8906 109.8375 109.053 109.2443 107.2237 119.0571 121.2436 119.6992 120.6076 119.8031 119.5893 123.5489 120.1507 116.3004 110.2651 111.0163 110.9932 108.0698 108.0813 108.3084 122.3832 111.9058 125.711 108.8652 108.8711 112.8566 108.7244 108.7189 108.7284 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 7 7 9 9 9 7 7 21 21 12 12 21 21 22 22 19 19 22 22 19 19 19 21 21 21 1 1 1 2 2 2 11 11 11 1 1 1 2 2 2 10 10 10 1 1 12 12 1 1 9 9 2 2 8 8 3 3 8 8 16 16 16 29 29 29 30 30 30 14 14 14 29 29 29 30 30 30 13 13 31 31 32 32 9 9 33 33 13 13 13 34 34 34 35 35 35 12 12 36 36 1 1 1 1 1 2 2 2 2 2 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 7 7 7 8 8 7 7 7 9 9 12 12 21 21 19 19 19 19 21 21 21 21 22 22 22 22 22 22 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 12 12 12 12 15 15 15 15 17 17 17 17 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 18 18 18 18 20 20 20 20 20 20 20 20 20 18 18 18 18 2 10 11 9 12 1 10 11 8 15 8 17 5 6 4 14 4 14 3 5 3 5 41 42 43 41 42 43 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 2 15 2 15 3 17 3 17 18 33 18 33 18 36 18 36 19 31 32 19 31 32 19 31 32 20 34 35 20 34 35 20 34 35 4 6 4 6 4 6 17 37 17 37 38 39 40 38 39 40 38 39 40 15 37 15 37 -0.0496 119.8347 -119.9194 0.0278 -179.9386 0.0514 -119.8227 119.9196 -0.0327 179.9535 90.0246 -90.0054 -0.0196 -179.9937 179.992 -0.0373 -0.0861 179.8846 179.9874 0.0144 0.0662 -179.9069 120.8168 -120.8038 0.0146 -59.2535 59.1258 179.9442 -61.1943 179.8892 57.6983 61.2634 -57.6531 -179.8439 -179.9584 61.1251 -61.0658 -179.8575 61.2266 -57.675 57.6911 -61.2248 179.8736 -61.0947 179.9894 61.0878 0.0033 -179.9835 179.9725 -0.0144 -0.0531 179.9775 179.9829 0.0134 -179.976 0.0223 0.009 -179.9927 -179.9772 -0.0096 -0.0075 179.9601 -178.465 61.0887 -58.2524 59.8385 -60.6079 -179.9489 -57.1117 -177.558 63.101 178.4531 57.4199 -60.3084 -59.8457 179.1211 61.3928 57.0554 -63.9777 178.2939 -0.023 -179.9948 120.5765 -59.3953 -120.5177 59.5105 -0.003 -179.9988 179.9987 0.0029 179.9084 -60.3523 60.1696 -58.5709 61.1684 -178.3097 58.3252 178.0645 -61.4136 0.0023 179.9981 -179.9658 0.03 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 235 258 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= 15225 NPrTT= 77553 LenC2= 12656 LenP2D= 39021. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 4.67D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 235 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00141 0.00184 0.00359 0.00388 0.00394 0.00422 0.00496 0.00705 0.00754 0.01117 0.01168 0.01400 0.02066 0.02088 0.02137 0.02203 0.02231 0.02265 0.02320 0.02373 0.02444 0.03393 0.03583 0.03598 0.03634 0.04168 0.04452 0.04836 0.04879 0.05103 0.05547 0.05621 0.05699 0.05705 0.05721 0.05738 0.06762 0.07517 0.07796 0.08227 0.08372 0.08736 0.09090 0.09480 0.12131 0.12221 0.13027 0.14902 0.15487 0.15687 0.15975 0.15990 0.15997 0.15998 0.16000 0.16001 0.16002 0.16003 0.16010 0.16034 0.16088 0.16166 0.16608 0.18629 0.21819 0.21852 0.21987 0.22160 0.23348 0.23713 0.24393 0.24859 0.24908 0.25044 0.25159 0.25942 0.27594 0.29107 0.29474 0.29612 0.29697 0.30171 0.30481 0.32099 0.33897 0.33941 0.34006 0.34043 0.34101 0.34109 0.34175 0.34196 0.34236 0.34239 0.34242 0.34249 0.34258 0.34278 0.34294 0.34357 0.34563 0.34801 0.35191 0.35297 0.35343 0.35641 0.36085 0.36462 0.40692 0.42467 0.43991 0.44280 0.45600 0.46449 0.47583 0.49196 0.49323 0.50047 0.53182 0.54537 0.67583 0.88891 0.91593 RFO step: Lambda=-2.86397362D-08. 1 2 3 0.00310544 0.00000250 0.00000000 0.00000103 0.00000014 0.00000014 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 R44 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 A78 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 2.87179 2.65412 2.86318 2.66913 2.69302 2.69431 2.38027 2.35780 2.73383 2.65148 2.81456 2.88459 2.87231 2.66868 2.64283 2.64186 2.08359 2.08504 2.08464 2.08464 2.08155 2.08451 2.67505 2.91154 2.92010 2.09124 2.09162 2.87894 2.09194 2.09218 2.68860 2.06476 2.91734 2.09652 2.09650 2.66982 2.06682 2.06793 2.08906 2.09063 2.09064 2.08140 2.08014 2.07714 1.84109 1.85313 2.04325 2.15427 2.04639 2.08251 1.83109 1.89294 1.89466 1.90132 1.89856 2.03455 1.94373 2.23771 2.10125 1.91915 2.22782 2.13560 1.92367 1.91933 1.91876 1.90349 1.89374 1.90448 1.91817 1.92260 1.91879 1.90175 1.89933 1.90288 2.12332 2.08577 2.07167 1.95028 1.91323 1.91441 1.91855 1.91736 1.84721 1.95681 1.93716 1.93736 1.90456 1.90781 1.81463 2.03915 2.11718 2.12685 1.96391 1.91046 1.91025 1.91081 1.91158 1.85355 2.09740 2.07095 2.11483 2.12107 2.08073 2.08136 2.06362 2.13707 2.08247 1.94613 1.93642 1.93701 1.88217 1.88227 1.87710 2.14955 1.89319 2.24033 1.92685 1.92178 1.86714 1.89934 1.92181 1.92701 -0.24593 1.78376 -2.27324 0.17065 -3.00501 0.23652 -1.78739 2.26114 -0.14199 3.03700 1.11753 -2.09990 0.13023 -3.02643 -3.12345 0.02575 0.01387 -3.12012 -3.06552 0.05999 0.08043 -3.07725 2.03750 -2.14809 -0.05359 -1.10818 0.98942 3.08392 -0.97231 -3.07147 1.11443 1.01149 -1.08767 3.09823 -3.11597 1.06806 -1.02923 3.09428 0.99869 -1.09870 1.11100 -0.98458 -3.08197 -1.04614 3.14146 1.04407 -0.01932 3.08722 -3.12989 -0.02335 -0.01725 -3.08359 3.08756 0.02122 3.10949 -0.03139 0.00951 -3.13137 -3.07453 0.07151 -0.00653 3.13951 3.14036 1.00543 -1.00355 1.00899 -1.12594 -3.13492 -1.01215 3.13610 1.12713 3.14135 1.01258 -1.01225 -1.01352 3.14090 1.11606 1.01236 -1.11640 -3.14124 -0.03274 3.10091 2.12063 -1.02891 -2.18869 0.94496 0.00554 3.13893 -3.13677 -0.00338 -3.13811 -1.03973 1.04618 -1.00955 1.08883 -3.10844 1.01624 3.11462 -1.08265 -0.00701 -3.14040 3.13002 -0.00336 -0.00004 0.00002 -0.00004 0.00002 -0.00001 -0.00003 0.00005 0.00003 -0.00001 0.00000 0.00000 0.00002 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 0.00003 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00002 0.00000 -0.00002 0.00001 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 0.00002 -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 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00000 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-0.00049 -0.00053 -0.00047 -0.00051 0.00056 0.00057 0.00055 0.00054 0.00055 0.00054 -0.00014 -0.00015 -0.00014 -0.00012 -0.00014 -0.00013 -0.00014 -0.00015 -0.00015 -0.00018 -0.00018 -0.00019 -0.00018 -0.00017 -0.00019 -0.00017 -0.00016 -0.00018 0.00000 -0.00008 0.00010 0.00002 0.00008 0.00010 -0.00004 -0.00002 -0.00010 -0.00007 0.00000 0.00003 0.00002 0.00004 0.00000 0.00002 0.00015 0.00016 0.00022 0.00013 0.00014 0.00020 0.00015 0.00016 0.00022 0.00005 0.00003 0.00004 0.00008 0.00007 0.00008 0.00007 0.00005 0.00006 0.00075 0.00074 0.00074 0.00073 0.00067 0.00066 -0.00002 -0.00002 -0.00005 -0.00005 0.00001 0.00001 0.00002 0.00003 0.00003 0.00004 0.00002 0.00002 0.00002 0.00002 0.00002 0.00000 0.00000 -0.00005 0.00005 -0.00025 0.00007 0.00001 -0.00005 0.00004 0.00002 -0.00001 0.00000 0.00000 0.00007 0.00004 0.00004 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00000 0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00003 0.00002 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00002 0.00001 -0.00006 0.00001 0.00003 -0.00002 0.00000 0.00003 -0.00004 0.00000 0.00004 0.00011 0.00002 -0.00012 -0.00006 0.00005 0.00001 -0.00009 0.00006 0.00003 0.00002 -0.00002 -0.00007 0.00002 0.00001 0.00003 -0.00006 0.00001 0.00000 0.00001 0.00001 0.00004 0.00000 0.00003 -0.00003 -0.00001 0.00001 -0.00001 -0.00002 0.00003 0.00000 -0.00002 0.00005 0.00001 0.00007 -0.00008 -0.00004 -0.00004 0.00003 0.00001 0.00003 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00003 0.00000 -0.00003 -0.00004 0.00001 0.00003 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00002 -0.00006 0.00001 0.00003 0.00000 -0.00079 -0.00068 -0.00081 0.00047 0.00038 0.00082 0.00079 0.00085 -0.00055 -0.00043 -0.00030 -0.00035 0.00004 0.00006 -0.00069 -0.00086 -0.00061 -0.00079 -0.00108 -0.00105 -0.00115 -0.00113 0.00109 0.00111 0.00108 0.00116 0.00118 0.00115 -0.00056 -0.00059 -0.00057 -0.00055 -0.00058 -0.00056 -0.00051 -0.00055 -0.00053 -0.00056 -0.00054 -0.00059 -0.00055 -0.00053 -0.00058 -0.00063 -0.00060 -0.00066 0.00004 -0.00007 0.00013 0.00001 0.00002 0.00007 -0.00008 -0.00003 -0.00012 -0.00012 0.00002 0.00002 0.00007 0.00008 0.00002 0.00003 0.00015 0.00004 0.00005 0.00018 0.00006 0.00007 0.00018 0.00006 0.00007 0.00015 0.00013 0.00015 0.00015 0.00012 0.00014 0.00015 0.00012 0.00014 0.00145 0.00163 0.00155 0.00174 0.00150 0.00168 -0.00003 -0.00002 -0.00003 -0.00002 0.00002 0.00002 0.00003 0.00004 0.00004 0.00005 0.00002 0.00002 0.00003 0.00001 0.00000 0.00000 -0.00001 2.87174 2.65418 2.86292 2.66920 2.69303 2.69427 2.38030 2.35782 2.73381 2.65148 2.81456 2.88467 2.87234 2.66872 2.64284 2.64185 2.08360 2.08504 2.08464 2.08464 2.08155 2.08451 2.67509 2.91154 2.92011 2.09127 2.09161 2.87894 2.09193 2.09221 2.68862 2.06476 2.91735 2.09653 2.09651 2.66982 2.06683 2.06793 2.08906 2.09064 2.09064 2.08139 2.08015 2.07715 1.84103 1.85314 2.04328 2.15425 2.04639 2.08254 1.83105 1.89293 1.89470 1.90142 1.89859 2.03443 1.94366 2.23777 2.10126 1.91906 2.22787 2.13563 1.92369 1.91931 1.91870 1.90351 1.89375 1.90452 1.91810 1.92261 1.91880 1.90176 1.89934 1.90292 2.12332 2.08580 2.07163 1.95027 1.91324 1.91441 1.91853 1.91739 1.84721 1.95679 1.93721 1.93737 1.90462 1.90773 1.81459 2.03911 2.11721 2.12687 1.96394 1.91046 1.91024 1.91082 1.91156 1.85354 2.09741 2.07095 2.11481 2.12109 2.08073 2.08133 2.06358 2.13708 2.08250 1.94612 1.93644 1.93701 1.88217 1.88226 1.87710 2.14957 1.89318 2.24032 1.92685 1.92179 1.86708 1.89935 1.92185 1.92701 -0.24671 1.78308 -2.27405 0.17112 -3.00463 0.23734 -1.78659 2.26200 -0.14254 3.03656 1.11723 -2.10026 0.13027 -3.02637 -3.12414 0.02488 0.01325 -3.12091 -3.06660 0.05893 0.07928 -3.07838 2.03859 -2.14698 -0.05251 -1.10702 0.99060 3.08507 -0.97287 -3.07206 1.11385 1.01094 -1.08825 3.09766 -3.11648 1.06751 -1.02976 3.09372 0.99815 -1.09929 1.11045 -0.98511 -3.08256 -1.04677 3.14085 1.04341 -0.01928 3.08715 -3.12976 -0.02334 -0.01723 -3.08353 3.08748 0.02119 3.10937 -0.03151 0.00952 -3.13135 -3.07445 0.07159 -0.00651 3.13954 3.14051 1.00547 -1.00350 1.00916 -1.12588 -3.13485 -1.01197 3.13617 1.12720 3.14150 1.01271 -1.01211 -1.01338 3.14102 1.11620 1.01251 -1.11628 -3.14109 -0.03129 3.10254 2.12218 -1.02717 -2.18719 0.94664 0.00552 3.13891 -3.13680 -0.00340 -3.13809 -1.03971 1.04621 -1.00950 1.08887 -3.10839 1.01626 3.11464 -1.08262 -0.00700 -3.14040 3.13003 -0.00337 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000048 0.000008 0.009106 0.003106 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.954612e-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 R44 1 1 2 2 3 3 4 5 6 6 6 7 7 8 8 9 10 10 10 11 11 11 12 13 13 13 13 14 14 14 15 15 16 16 16 17 17 18 20 20 20 22 22 22 7 8 7 9 12 21 19 21 19 21 22 10 11 9 12 15 23 24 25 26 27 28 17 14 16 29 30 19 31 32 18 33 20 34 35 18 36 37 38 39 40 41 42 43 1.5197 1.4045 1.5151 1.4124 1.4251 1.4258 1.2596 1.2477 1.4467 1.4031 1.4894 1.5265 1.52 1.4122 1.3985 1.398 1.1026 1.1034 1.1031 1.1031 1.1015 1.1031 1.4156 1.5407 1.5453 1.1066 1.1068 1.5235 1.107 1.1071 1.4227 1.0926 1.5438 1.1094 1.1094 1.4128 1.0937 1.0943 1.1055 1.1063 1.1063 1.1014 1.1008 1.0992 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A78 7 7 12 19 19 21 1 1 1 2 2 10 1 1 9 2 2 8 7 7 7 23 23 24 7 7 7 26 26 27 3 3 8 14 14 14 16 16 29 13 13 13 19 19 31 9 9 18 13 13 13 20 20 34 12 12 18 15 15 17 4 4 6 16 16 16 38 38 39 3 3 5 6 6 6 41 41 42 1 2 3 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 22 22 22 8 9 21 21 22 22 2 10 11 10 11 11 9 12 12 8 15 15 23 24 25 24 25 25 26 27 28 27 28 28 8 17 17 16 29 30 29 30 30 19 31 32 31 32 32 18 33 33 20 34 35 34 35 35 18 36 36 17 37 37 6 14 14 38 39 40 39 40 40 5 6 6 41 42 43 42 43 43 105.4867 106.1766 117.0696 123.4308 117.2497 119.3191 104.9136 108.4574 108.5562 108.9374 108.7796 116.571 111.3675 128.2116 120.3927 109.9593 127.6444 122.361 110.2183 109.9697 109.9371 109.0617 108.5035 109.1189 109.9028 110.1569 109.9388 108.9621 108.8236 109.0271 121.6573 119.5057 118.6979 111.7426 109.6201 109.6878 109.9249 109.8565 105.8376 112.117 110.9911 111.0024 109.1231 109.3093 103.9708 116.8348 121.3055 121.8596 112.5239 109.4614 109.4494 109.4816 109.5252 106.2009 120.1723 118.6564 121.1708 121.5281 119.2172 119.253 118.2369 122.4451 119.3166 111.5049 110.9489 110.9825 107.8407 107.8459 107.5502 123.1604 108.4717 128.3613 110.4001 110.1098 106.979 108.824 110.1118 110.4096 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 8 7 7 9 9 9 7 7 21 21 12 12 21 21 22 22 19 19 22 22 19 19 19 21 21 21 1 1 1 2 2 2 11 11 11 1 1 1 2 2 2 10 10 10 1 1 12 12 1 1 9 9 2 2 8 8 3 3 8 8 16 16 16 29 29 29 30 30 30 14 14 14 29 29 29 30 30 30 13 13 31 31 32 32 9 9 33 33 13 13 13 34 34 34 35 35 35 12 12 36 1 1 1 1 1 2 2 2 2 2 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 7 7 7 8 8 7 7 7 9 9 12 12 21 21 19 19 19 19 21 21 21 21 22 22 22 22 22 22 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 12 12 12 12 15 15 15 15 17 17 17 17 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 18 18 18 18 20 20 20 20 20 20 20 20 20 18 18 18 2 10 11 9 12 1 10 11 8 15 8 17 5 6 4 14 4 14 3 5 3 5 41 42 43 41 42 43 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 2 15 2 15 3 17 3 17 18 33 18 33 18 36 18 36 19 31 32 19 31 32 19 31 32 20 34 35 20 34 35 20 34 35 4 6 4 6 4 6 17 37 17 37 38 39 40 38 39 40 38 39 40 15 37 15 -14.0905 102.2021 -130.247 9.7775 -172.1742 13.5517 -102.4097 129.554 -8.1355 174.007 64.0299 -120.3156 7.4618 -173.4016 -178.9608 1.4752 0.7946 -178.7695 -175.6414 3.4369 4.6081 -176.3137 116.7402 -123.0762 -3.0703 -63.4939 56.6896 176.6955 -55.7093 -175.9823 63.8519 57.9541 -62.3189 177.5153 -178.5318 61.1952 -58.9707 177.2892 57.2209 -62.9507 63.6557 -56.4125 -176.5841 -59.9396 179.9921 59.8205 -1.1072 176.8844 -179.3295 -1.3378 -0.9885 -176.6769 176.9044 1.2159 178.1604 -1.7985 0.5446 -179.4142 -176.1574 4.0974 -0.3741 179.8807 179.9292 57.6067 -57.499 57.8107 -64.5118 -179.6175 -57.992 179.6855 64.5797 179.9859 58.0168 -57.9978 -58.0707 179.9602 63.9456 58.0041 -63.965 -179.9796 -1.8758 177.6691 121.503 -58.9521 -125.4027 54.1422 0.3176 179.8476 -179.7238 -0.1938 -179.8005 -59.5723 59.942 -57.8428 62.3854 -178.1003 58.2262 178.4544 -62.0313 -0.4016 -179.9314 179.3371 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 286.1748999999998 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2.838211 5.693735 5.206005 6.387104 5.250524 6.574982 5.075102 2.195731 1.107008 7.330086 2.799543 6.198095 7.221336 2.156711 4.243421 2.904957 4.239029 4.885168 6.232482 4.659459 7.418636 7.089809 6.147996 2.560938 3.105679 0.000000 5.500923 7.344454 4.215150 3.176370 2.457410 2.808539 6.588111 5.550358 6.693759 6.211122 7.676872 5.031987 2.195971 1.107136 7.350781 2.798931 5.844260 6.947929 2.159206 4.242956 2.861951 4.209599 5.592433 7.198930 5.862291 8.540820 8.094620 7.434139 3.105093 2.562734 1.744421 0.000000 4.501260 2.834621 5.384299 9.815734 5.995769 7.517957 4.249546 3.453816 2.176157 4.945732 5.208215 3.960878 10.268803 8.771066 1.092625 10.627556 3.470533 2.204340 8.705227 12.166013 6.208716 7.925578 4.633435 5.138628 5.972895 5.416236 5.079172 6.195739 10.782535 10.813138 8.285931 8.323179 0.000000 7.508911 9.162267 6.735386 4.785081 4.693138 5.244962 8.310405 7.726051 8.721059 7.535839 9.371996 7.412860 2.181969 2.781145 9.410202 1.109432 8.189330 9.143363 4.201148 2.180948 5.354182 6.596429 6.902417 8.343542 7.021163 10.089319 9.988547 9.014046 3.099445 2.543611 3.112604 2.566584 10.277731 0.000000 6.948444 8.675520 6.793786 4.770811 4.690262 5.261270 7.607611 7.477545 8.483036 6.750797 8.476334 7.442160 2.181806 2.780802 9.392891 1.109423 8.449244 9.355631 4.200103 2.181504 5.377346 6.615930 6.331539 7.509410 6.033995 9.141217 9.178291 7.967077 2.544208 3.098886 2.566924 3.111066 10.246111 1.774394 0.000000 4.671127 5.282809 2.657938 6.795748 4.128345 4.624482 5.717441 3.406074 3.886622 6.405556 6.817779 2.164488 7.848392 6.384956 3.468452 8.609789 1.093716 2.189022 5.893051 10.080068 3.704529 4.734672 5.836797 7.242040 6.938227 7.632803 6.576933 7.322697 8.463033 8.003588 6.448221 5.838190 4.381907 8.220915 8.671775 0.000000 5.281640 4.678726 4.620251 9.064758 5.678126 6.794288 5.722155 3.891452 3.398364 6.426712 6.814214 3.437506 9.793824 8.299163 2.177527 10.318989 2.168990 1.094301 8.045400 11.837370 5.625909 7.022608 5.876351 6.942885 7.275140 7.330721 6.561452 7.623529 10.429420 10.092276 8.131465 7.697766 2.533775 9.854037 10.201476 2.513728 0.000000 9.455174 11.133423 9.015348 6.279276 6.970981 7.304112 10.113195 9.900485 10.888687 9.187719 10.994290 9.736165 3.533838 4.752659 11.699628 2.203774 10.619078 11.553173 6.048300 1.105481 7.595699 8.554002 8.707658 9.874165 8.481626 11.628452 11.707233 10.464432 3.823162 3.820067 4.926744 4.924747 12.536280 2.526781 2.529866 10.699058 12.307852 0.000000 9.518961 11.404643 8.557994 5.243477 6.810799 6.627878 10.412167 9.862207 10.983169 9.709343 11.293959 9.476041 2.831690 4.260623 11.731464 2.197386 10.311495 11.396149 5.270967 1.106315 7.180432 7.705528 9.213095 10.533304 9.041630 12.057673 11.868908 10.769843 3.160017 2.613448 4.807720 4.472528 12.653817 2.548072 3.107632 10.232848 12.112690 1.787572 0.000000 9.082469 11.015959 8.607077 5.235353 6.810510 6.644478 9.858009 9.669295 10.795211 9.110067 10.559405 9.501219 2.835107 4.263231 11.718618 2.197813 10.522248 11.569615 5.274117 1.106316 7.200465 7.726573 8.790963 9.881511 8.294081 11.272432 11.193255 9.906329 2.618982 3.163441 4.473852 4.809573 12.628822 3.107469 2.546907 10.602773 12.400037 1.787632 1.784937 0.000000 5.268332 7.241734 2.558260 3.460396 4.032990 2.138953 6.784516 4.969041 6.254440 7.430134 7.456847 3.898074 5.683872 4.530516 6.679668 7.007800 4.494380 5.886373 3.216298 8.224071 2.826784 1.101431 7.153604 8.510622 7.358521 8.536239 7.219876 7.373977 5.933251 5.624251 4.963408 4.593470 7.757258 7.050453 7.301354 4.120184 6.530568 9.149151 8.224289 8.445736 0.000000 4.289537 6.467659 2.536000 3.516408 3.962023 2.134798 5.772196 4.412092 5.759904 6.533193 6.164293 3.785968 5.754063 4.566527 6.494696 7.071097 4.792422 6.051267 3.252048 8.306780 2.775576 1.100760 6.509329 7.595837 6.344636 7.266694 5.901012 5.938928 5.745005 5.977845 4.657561 4.937731 7.556786 7.322257 7.133396 4.811720 6.889204 9.227354 8.505366 8.346511 1.790872 0.000000 5.732705 7.995479 3.671282 2.172565 4.471888 2.093480 7.217288 5.857923 7.246801 7.727170 7.701319 5.083337 4.846705 4.006496 7.929183 6.325560 5.977035 7.342332 2.484686 7.362642 3.377416 1.099177 7.585271 8.821787 7.397660 8.795629 7.564692 7.357806 4.797314 4.802448 4.472445 4.477619 9.016729 6.633763 6.630815 5.770417 8.103221 8.375255 7.377367 7.379507 1.803863 1.806582 0.000000 0.4238546 0.1348911 0.1196924 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= 250 250 250 250 250 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 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= 15225 NPrTT= 77553 LenC2= 12680 LenP2D= 39051. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 5.08D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 252 252 252 252 252 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1051.24611991361 -1050.97728280982 0.268837103791 -1051.60244636898 -0.625163559164 -1051.71954239592 -0.117096026941 -1051.80098712135 -0.081444725431 -1051.82504493525 -0.024057813896 -1051.82665270580 -0.001607770553 -1051.82681328882 -0.000160583018 -1051.82685873032 -0.000045441505 -1051.82651607973 0.000342650590 -1051.82651849653 -0.000002416799 -1051.82651717325 0.000001323284 -1051.82651983857 -0.000002665317 -1051.82651992634 -0.000000087775 -1051.82651992942 -0.000000003075 -1051.82651992979 -0.000000000370 -1051.82651992984 -0.000000000050 -1051.82651992985 -0.000000000015 -1051.82651993 18 1.048388884436e+03 -6.123151354988e+03 2.189819527179e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 227712 IEndB= 227712 NGot= 402653184 MDV= 402511019 LenX= 402511019 LenY= 402441934 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. -1.27417182e+00 1.31782136e-01 5.83078548e-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 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 0.011336689 0.000932758 -0.011582593 -0.010537839 0.008088532 0.002157094 0.016411361 -0.009902362 -0.021951827 0.013442918 -0.018541537 -0.030083469 0.000484816 0.017569866 0.023250836 -0.012762155 -0.009765958 -0.007267406 -0.022887698 0.076034454 -0.055378417 0.007697390 -0.011166062 0.002362244 -0.011444726 -0.023700301 0.034731667 0.005532794 0.002267938 0.006487475 -0.003795590 -0.007441379 -0.003023346 0.018613954 -0.014001185 -0.004764516 -0.003326280 -0.002444710 -0.000778031 0.007370227 -0.001428550 -0.004993496 -0.011015955 0.000054247 0.011113294 0.000234128 -0.001918465 -0.002883852 -0.009841344 -0.016377745 0.025176666 0.005795746 -0.011474351 0.004705907 -0.008706582 0.027552259 0.039557297 0.002835947 0.003649716 0.003447935 0.023036389 -0.003321594 -0.016389502 -0.012296624 -0.008937180 -0.007351204 0.003617968 -0.001275940 0.005162958 -0.005251627 0.001606834 -0.000943344 0.001049766 0.000164906 -0.005475146 -0.002251837 0.004613342 0.002025267 -0.001390092 -0.006338654 0.000385196 0.003773950 0.003021178 -0.002695456 0.002453981 0.001905492 -0.005492071 0.004177157 -0.004486713 -0.001059403 -0.007413643 0.002853092 0.005518419 -0.006841958 0.001886153 0.006545471 -0.005151144 0.002721660 0.002662817 -0.003736240 -0.003276479 0.006645535 -0.005912439 0.005787919 0.000556664 0.005015643 -0.002955743 -0.001053715 -0.000962634 -0.002867722 0.003901227 0.003822855 0.004804185 0.005227033 0.005122210 -0.005170021 0.000164300 0.003025200 0.003212355 -0.005872653 -0.002871121 -0.005454049 -0.001266716 -0.004243149 -0.000885303 -0.004375578 0.007789588 0.004405120 0.002896437 0.076034454 0.013114033 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1051.85900623174 -1051.85903484581 -0.000028614072 -1051.85932035738 -0.000285511568 -1051.85931686787 0.000003489511 -1051.85932342028 -0.000006552409 -1051.85932420957 -0.000000789294 -1051.85932452220 -0.000000312623 -1051.85932453211 -0.000000009915 -1051.85932453249 -0.000000000377 -1051.85932453250 -0.000000000011 -1051.85932453252 -0.000000000016 -1051.85932453 11 1.046870033681e+03 -6.092170128816e+03 2.175536005093e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 227712 IEndB= 227712 NGot= 402653184 MDV= 402511019 LenX= 402511019 LenY= 402441934 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.824127 -18.810507 -18.807647 -18.768703 -18.756948 -14.066471 -10.067041 -10.034471 -10.021280 -9.980016 -9.974982 -9.974211 -9.927825 -9.918627 -9.917545 -9.916633 -9.906346 -9.905031 -9.902721 -9.887854 -9.886478 -9.877210 -1.033737 -1.024800 -0.970882 -0.954327 -0.943445 -0.871731 -0.794752 -0.737146 -0.724361 -0.698617 -0.677169 -0.667055 -0.650087 -0.647707 -0.627454 -0.577378 -0.572870 -0.555209 -0.553891 -0.514704 -0.510599 -0.489118 -0.465591 -0.452760 -0.446700 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1.07099 1.19137 0.35445 0.28046 0.36494 1.13233 0.85933 0.94301 0.91727 0.98596 1.20257 1.24740 0.20417 0.39180 0.44644 1.13253 0.85916 0.97494 0.86496 1.15580 1.15741 1.06164 0.33529 0.38415 0.31669 1.13252 0.85914 0.97553 0.85879 1.26913 1.05520 1.05963 0.40235 0.28588 0.31997 1.15925 0.83099 0.82590 0.71980 0.97269 1.04311 1.05358 0.12297 0.23090 0.25581 1.17479 0.81367 0.77752 0.46500 0.69988 0.79850 0.88393 0.06497 -0.01208 0.06123 1.17431 0.81389 0.76711 0.30473 0.91103 0.86128 0.81355 0.06803 0.04209 0.13023 1.17438 0.81391 0.77179 0.31258 0.88052 0.79524 0.88649 0.07601 0.01040 0.05929 1.17421 0.81430 0.72904 0.67256 0.92187 0.88803 0.91995 0.18269 0.14817 0.20229 1.17420 0.81429 0.72866 0.68303 0.92733 0.93981 0.86614 0.19363 0.21750 0.12935 1.17434 0.81398 0.76331 0.31673 0.76782 0.91860 0.87322 0.00466 0.02782 0.04319 1.17429 0.81422 0.72313 0.62577 0.85826 0.89301 0.90858 0.08378 0.12029 0.15109 1.17424 0.81415 0.72660 0.64270 0.91133 0.87823 0.89959 0.09020 0.15609 0.17706 1.17432 0.81415 0.74616 0.55317 0.91712 0.87524 0.84267 0.17889 0.09317 0.17886 1.17430 0.81428 0.72347 0.61055 0.87153 0.88391 0.89537 0.08218 0.13119 0.16145 1.17435 0.81411 0.74983 0.54689 0.89580 0.89783 0.83221 0.10073 0.19212 0.17108 1.17439 0.81419 0.75313 0.51631 0.88013 0.88109 0.84603 0.02893 0.08870 0.19795 1.17465 0.81398 0.79603 0.27425 0.80335 0.82648 0.81043 0.02289 0.11070 0.11912 1.17426 0.81436 0.72495 0.68547 0.86994 0.91267 0.91714 0.14521 0.22159 0.22967 1.17452 0.81431 0.80036 0.15521 0.81763 0.82052 0.82526 0.12174 0.09109 0.12478 1.17424 0.81433 0.73552 0.70329 0.99191 0.82520 0.87287 0.19504 0.12805 0.16158 0.50662 0.24037 0.50629 0.26715 0.50632 0.26472 0.50616 0.26543 0.50684 0.24586 0.50620 0.26571 0.51198 0.27708 0.51212 0.27889 0.50388 0.23921 0.50449 0.24261 0.51090 0.23649 0.51400 0.29225 0.51406 0.29360 0.51097 0.23840 0.51474 0.25382 0.51142 0.27336 0.51073 0.27769 0.51076 0.27789 0.51006 0.24518 0.50985 0.24200 0.50304 0.22487 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 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 -0.266521 -0.273509 -0.330277 -0.242570 -0.218139 -0.214987 0.272595 0.113738 0.219366 -0.653100 -0.673954 0.296322 -0.352420 -0.470188 -0.373751 -0.348245 -0.374959 -0.180856 0.248126 -0.695272 0.254585 -0.602015 0.253018 0.226562 0.228966 0.228415 0.247299 0.228087 0.210946 0.208995 0.256911 0.252896 0.252610 0.193749 0.192341 0.250629 0.231438 0.215224 0.211582 0.211356 0.244760 0.248151 0.272096 0.00000 -9.09605601e-01 3.80873166e-01 1.06095284e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.3120 0.9681 0.2697 2.5209 -136.8849 -117.9897 -128.8675 1.3149 6.0083 -7.1689 -8.9709 9.9243 -0.9535 1.3149 6.0083 -7.1689 -93.5439 -1.4661 -7.6454 -29.9647 24.0889 46.7850 -38.7742 -5.8230 -0.5828 13.2640 -9427.3393 -2297.3110 -1105.7436 -162.9606 183.7518 -354.7648 -19.7476 96.8028 4.9371 -1894.3216 -1666.9041 -534.6520 -131.5978 13.4634 -66.9533 0 -1051.8593245 5.048E-9 1.854E-5 -6.6696286,7.3785082,-0.7088796,0.9776077,4.4670069,-5.3298907 C01 [X(C16H21N1O5)] -0.9096056 0.3808732 0.1060953 @ -0.000045342 0.000048176 -0.000005798 0.000031779 0.000034995 -0.000037186 0.000008228 0.000027733 0.000019846 0.000029002 -0.000026601 -0.000030260 0.000004356 0.000020582 0.000023277 0.000011987 0.000001714 -0.000003833 -0.000000330 -0.000070059 0.000026999 0.000030222 -0.000032333 0.000010495 -0.000025850 -0.000029615 0.000035533 0.000008225 0.000022137 0.000009994 -0.000004099 0.000008972 -0.000008874 0.000023862 0.000027533 -0.000037543 -0.000013109 0.000001848 0.000003627 0.000032303 -0.000021680 -0.000022584 -0.000005545 0.000033256 -0.000009185 0.000005508 -0.000003770 -0.000006867 -0.000031098 -0.000015364 0.000030085 0.000027558 -0.000019059 -0.000001821 -0.000051123 0.000043867 0.000035860 -0.000002971 0.000000848 -0.000003785 -0.000015527 -0.000055217 -0.000022378 0.000001733 -0.000010457 0.000003137 0.000001322 -0.000002118 0.000001537 -0.000003571 -0.000003011 -0.000002258 -0.000001615 -0.000001907 -0.000000959 -0.000001612 -0.000000445 0.000003890 -0.000002444 -0.000002266 0.000003396 -0.000000491 0.000000159 0.000003086 0.000002571 0.000001921 -0.000006976 -0.000000159 -0.000000899 -0.000006326 -0.000012062 0.000003479 0.000003402 -0.000006886 0.000006767 0.000004327 0.000000860 -0.000005888 0.000006771 -0.000000085 0.000001507 -0.000001464 -0.000000906 0.000002484 -0.000003288 0.000006301 0.000000912 -0.000000198 -0.000000806 0.000002212 0.000005491 0.000001623 0.000001744 -0.000004169 0.000002828 0.000000476 -0.000005275 0.000000984 0.000001154 -0.000006465 -0.000006030 0.000002557 0.000001175 -0.000000615 0.000001261 -0.000006500 0.000001024 0.000002395 0.000002065 286.1748999999998 AuxInfo=1/0/N:20,10,11,22,16,13,18,17,15,14,12,9,19,8,21,7,6,4,5,3,2,1/E:(2,3)/CRV:7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1/rA:43OOOO1O1NCC3C3CCC3CCC3CC3C3C3CC3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s2;s1;s2s8;s7;s7;s3s8;;s13;s9;s13;s12;s15s17;s4s6s14;s16;s3s5s6;s6;s10;s10;s10;s11;s11;s11;s13;s13;s14;s14;s15;s16;s16;s17;s18;s20;s20;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000038451 EM64L-G09RevD.01 6-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C16H21NO5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 286.1748999999998 0 1 AuxInfo=1/0/N:20,10,11,22,16,13,18,17,15,14,12,9,19,8,21,7,6,4,5,3,2,1/E:(2,3)/CRV:7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1/rA:43OOOO1O1NCC3C3CCC3CCC3CC3C3C3CC3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s2;s1;s2s8;s7;s7;s3s8;;s13;s9;s13;s12;s15s17;s4s6s14;s16;s3s5s6;s6;s10;s10;s10;s11;s11;s11;s13;s13;s14;s14;s15;s16;s16;s17;s18;s20;s20;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7303.inp" -scrdir="/scratch/" chk=000038451-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 000038451 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 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 15.9949146 15.9949146 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 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000152 0.000043 0.076538 0.026462 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.242202e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1817.9047902245 262 612 262 82 82 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 0 286.1748999999998 AuxInfo=1/0/N:20,10,11,22,16,13,18,17,15,14,12,9,19,8,21,7,6,4,5,3,2,1/E:(2,3)/CRV:7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1/rA:43OOOO1O1NCC3C3CCC3CCC3CC3C3C3CC3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s2;s1;s2s8;s7;s7;s3s8;;s13;s9;s13;s12;s15s17;s4s6s14;s16;s3s5s6;s6;s10;s10;s10;s11;s11;s11;s13;s13;s14;s14;s15;s16;s16;s17;s18;s20;s20;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.406287 0.000000 3.017292 4.773814 0.000000 6.256049 8.569398 4.608172 0.000000 3.183209 4.942744 2.352792 4.230509 0.000000 4.255585 6.460810 2.295467 2.324580 2.387130 0.000000 1.519686 1.515128 4.465053 7.607728 4.317577 5.702341 0.000000 1.404501 2.313240 2.465511 6.558921 3.101091 4.320884 2.328498 0.000000 2.326429 1.412443 3.753824 7.949297 4.251419 5.705895 2.341587 1.412205 0.000000 2.471514 2.475248 5.120560 7.693088 4.217142 5.989510 1.526460 3.226727 3.247453 0.000000 2.467766 2.467519 5.394921 8.230172 5.511219 6.490157 1.519958 3.476388 3.485307 2.591524 0.000000 2.521608 3.631870 1.425084 5.940085 2.769932 3.616775 3.701145 1.398524 2.438974 4.453590 4.789608 0.000000 6.852965 8.907444 5.876589 2.803375 4.285084 3.890130 7.884820 7.238389 8.458042 7.417132 8.719081 6.866368 0.000000 5.429500 7.484426 4.371736 2.442639 2.775991 2.563614 6.542144 5.724275 6.960502 6.208564 7.455295 5.326443 1.540718 0.000000 3.651108 2.522195 4.291813 8.740058 5.003408 6.435357 3.711379 2.462164 1.398015 4.484768 4.785761 2.868291 9.288071 7.773736 0.000000 7.440085 9.256195 6.825408 4.339178 4.857679 5.114372 8.255056 7.836778 8.910904 7.514199 9.171743 7.603929 1.545251 2.554503 9.728858 0.000000 3.765728 4.191062 2.453938 6.929977 3.787850 4.642048 4.691044 2.420952 2.792961 5.426443 5.812705 1.415576 7.841165 6.323776 2.474354 8.527447 0.000000 4.188179 3.758690 3.748045 8.259732 4.781201 5.954603 4.686280 2.797231 2.403001 5.432124 5.802298 2.451577 8.984359 7.466199 1.422745 9.530526 1.412809 0.000000 5.245767 7.485777 3.684381 1.259583 2.983975 1.446680 6.572516 5.493331 6.853419 6.589038 7.340304 4.915900 2.542091 1.523467 7.643840 3.914343 5.934539 7.214617 0.000000 8.913052 10.749710 8.286835 5.236068 6.390083 6.433536 9.699439 9.361985 10.443642 8.912752 10.542891 9.122878 2.568803 3.936126 11.272118 1.543791 10.041914 11.063714 5.110765 0.000000 3.237015 5.245655 1.425768 3.623350 1.247693 1.403101 4.635931 3.096719 4.429001 4.900477 5.639278 2.431656 4.494172 2.969979 5.140300 5.404775 3.519604 4.737718 2.509615 6.871791 0.000000 4.825846 7.008417 2.586910 2.733038 3.691682 1.489402 6.336631 4.821115 6.194320 6.916081 6.912929 3.994849 5.042750 3.911256 6.837891 6.407284 4.889925 6.247241 2.506858 7.610465 2.496724 0.000000 2.678344 2.703163 4.782924 7.452027 3.622316 5.687691 2.170047 3.033702 3.066780 1.102589 3.524952 4.064914 7.007236 5.766545 4.125758 7.025840 4.911638 4.930440 6.268855 8.467653 4.483493 6.737671 0.000000 3.438193 2.735768 6.159490 8.768077 5.265451 7.092181 2.167458 4.095718 3.791222 1.103356 2.870136 5.378812 8.364054 7.217362 4.903134 8.339083 6.222743 6.019392 7.667011 9.689262 5.988686 8.009261 1.796582 0.000000 2.741912 3.439719 5.277920 7.169233 4.148743 5.725847 2.166885 3.786239 4.124364 1.103144 2.852963 4.895790 6.779383 5.696054 5.420789 6.863459 6.032469 6.243183 6.134357 8.193583 4.825659 6.705841 1.790155 1.797674 0.000000 3.434676 2.737329 6.401555 9.256204 6.388334 7.534397 2.160742 4.308524 4.014791 2.858089 1.103145 5.677358 9.574776 8.349929 5.203561 9.907615 6.585082 6.380847 8.342319 11.255132 6.630381 8.005352 3.856812 2.695790 3.218201 0.000000 2.685351 2.680478 5.277921 8.378142 5.856713 6.561202 2.162743 3.470399 3.471418 3.524903 1.101507 4.668731 9.193920 7.873091 4.649474 9.790955 5.605941 5.588600 7.555652 11.181952 5.770404 6.754306 4.325955 3.859378 3.847486 1.794419 0.000000 2.730432 3.433011 5.541808 7.750447 5.488128 6.252914 2.161149 3.999933 4.315228 2.857729 1.103074 5.203333 8.217883 7.065484 5.675290 8.693167 6.384091 6.570880 6.949643 9.989190 5.586778 6.690343 3.844426 3.244015 2.676513 1.794143 1.795086 0.000000 7.034104 9.198464 6.266434 2.710008 4.846375 4.161283 8.050483 7.592316 8.854839 7.633485 8.710144 7.316230 1.106640 2.177956 9.791378 2.185857 8.404068 9.562292 2.773215 2.804579 4.927320 5.146215 7.375599 8.571681 6.882228 9.571237 9.173792 8.088338 0.000000 7.586395 9.657373 6.204316 2.735934 4.849816 4.141747 8.715166 7.836793 9.082754 8.333008 9.580596 7.287419 1.106837 2.178975 9.808636 2.185127 8.144836 9.356511 2.775773 2.803070 4.903024 5.122322 7.869214 9.308091 7.758647 10.476895 9.981393 9.117304 1.765871 0.000000 4.722656 6.739551 4.306722 3.154199 2.453472 2.838211 5.693735 5.206004 6.387104 5.250523 6.574981 5.075101 2.195732 1.107008 7.330086 2.799543 6.198094 7.221336 2.156711 4.243421 2.904957 4.239029 4.885167 6.232481 4.659459 7.418636 7.089809 6.147996 2.560939 3.105680 0.000000 5.500924 7.344455 4.215150 3.176370 2.457410 2.808539 6.588111 5.550358 6.693759 6.211122 7.676872 5.031987 2.195971 1.107136 7.350781 2.798931 5.844259 6.947929 2.159205 4.242956 2.861951 4.209599 5.592433 7.198930 5.862291 8.540821 8.094620 7.434140 3.105094 2.562734 1.744421 0.000000 4.501260 2.834621 5.384299 9.815734 5.995769 7.517957 4.249546 3.453816 2.176158 4.945732 5.208216 3.960878 10.268803 8.771067 1.092625 10.627556 3.470534 2.204341 8.705227 12.166014 6.208717 7.925579 4.633435 5.138627 5.972895 5.416236 5.079172 6.195739 10.782536 10.813138 8.285930 8.323179 0.000000 7.508912 9.162268 6.735386 4.785081 4.693138 5.244962 8.310405 7.726051 8.721059 7.535839 9.371996 7.412860 2.181969 2.781145 9.410202 1.109432 8.189330 9.143363 4.201147 2.180947 5.354182 6.596429 6.902417 8.343542 7.021164 10.089320 9.988547 9.014047 3.099445 2.543611 3.112604 2.566584 10.277732 0.000000 6.948445 8.675520 6.793786 4.770811 4.690262 5.261270 7.607612 7.477545 8.483036 6.750797 8.476334 7.442160 2.181807 2.780802 9.392891 1.109422 8.449243 9.355631 4.200102 2.181504 5.377347 6.615931 6.331538 7.509410 6.033996 9.141218 9.178291 7.967078 2.544209 3.098887 2.566925 3.111066 10.246112 1.774394 0.000000 4.671127 5.282809 2.657938 6.795747 4.128344 4.624482 5.717442 3.406073 3.886621 6.405556 6.817780 2.164488 7.848392 6.384956 3.468452 8.609788 1.093716 2.189022 5.893051 10.080067 3.704528 4.734672 5.836797 7.242039 6.938227 7.632803 6.576933 7.322696 8.463033 8.003588 6.448220 5.838190 4.381908 8.220915 8.671775 0.000000 5.281640 4.678726 4.620251 9.064758 5.678126 6.794289 5.722156 3.891452 3.398364 6.426713 6.814215 3.437507 9.793824 8.299164 2.177527 10.318990 2.168991 1.094301 8.045401 11.837370 5.625909 7.022608 5.876351 6.942885 7.275140 7.330722 6.561452 7.623529 10.429421 10.092277 8.131465 7.697767 2.533775 9.854038 10.201477 2.513728 0.000000 9.455174 11.133423 9.015347 6.279276 6.970982 7.304112 10.113195 9.900484 10.888686 9.187718 10.994289 9.736165 3.533838 4.752658 11.699628 2.203773 10.619078 11.553173 6.048299 1.105481 7.595699 8.554002 8.707658 9.874165 8.481627 11.628452 11.707233 10.464432 3.823162 3.820067 4.926744 4.924747 12.536280 2.526781 2.529866 10.699058 12.307852 0.000000 9.518961 11.404642 8.557993 5.243477 6.810799 6.627877 10.412168 9.862207 10.983169 9.709342 11.293959 9.476040 2.831690 4.260622 11.731463 2.197386 10.311494 11.396148 5.270966 1.106315 7.180431 7.705528 9.213094 10.533304 9.041630 12.057673 11.868908 10.769844 3.160017 2.613447 4.807720 4.472528 12.653817 2.548071 3.107631 10.232847 12.112690 1.787571 0.000000 9.082469 11.015959 8.607077 5.235353 6.810511 6.644478 9.858009 9.669295 10.795211 9.110066 10.559404 9.501220 2.835107 4.263231 11.718618 2.197813 10.522247 11.569615 5.274117 1.106317 7.200465 7.726573 8.790963 9.881511 8.294082 11.272432 11.193256 9.906329 2.618983 3.163442 4.473853 4.809574 12.628823 3.107468 2.546908 10.602773 12.400038 1.787631 1.784938 0.000000 5.268332 7.241734 2.558261 3.460395 4.032989 2.138953 6.784516 4.969040 6.254439 7.430133 7.456847 3.898074 5.683871 4.530515 6.679668 7.007800 4.494379 5.886373 3.216298 8.224070 2.826784 1.101430 7.153603 8.510621 7.358521 8.536239 7.219876 7.373977 5.933250 5.624251 4.963407 4.593470 7.757259 7.050452 7.301354 4.120184 6.530569 9.149150 8.224288 8.445736 0.000000 4.289537 6.467659 2.536001 3.516408 3.962023 2.134798 5.772197 4.412092 5.759904 6.533194 6.164293 3.785968 5.754063 4.566527 6.494697 7.071097 4.792422 6.051268 3.252049 8.306780 2.775576 1.100760 6.509329 7.595837 6.344636 7.266695 5.901013 5.938929 5.745005 5.977845 4.657562 4.937731 7.556787 7.322257 7.133396 4.811720 6.889205 9.227354 8.505365 8.346512 1.790872 0.000000 5.732706 7.995479 3.671283 2.172565 4.471887 2.093480 7.217288 5.857923 7.246801 7.727170 7.701319 5.083338 4.846705 4.006497 7.929183 6.325560 5.977034 7.342332 2.484687 7.362642 3.377417 1.099178 7.585271 8.821787 7.397661 8.795630 7.564692 7.357806 4.797314 4.802448 4.472446 4.477619 9.016729 6.633763 6.630815 5.770417 8.103222 8.375255 7.377366 7.379508 1.803863 1.806582 0.000000 C16H21NO5 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 0 286.1748999999998 AuxInfo=1/0/N:20,10,11,22,16,13,18,17,15,14,12,9,19,8,21,7,6,4,5,3,2,1/E:(2,3)/CRV:7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1/rA:43OOOO1O1NCC3C3CCC3CCC3CC3C3C3CC3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s2;s1;s2s8;s7;s7;s3s8;;s13;s9;s13;s12;s15s17;s4s6s14;s16;s3s5s6;s6;s10;s10;s10;s11;s11;s11;s13;s13;s14;s14;s15;s16;s16;s17;s18;s20;s20;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4238545 0.1348911 0.1196924 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= 15225 NPrTT= 77553 LenC2= 12680 LenP2D= 39051. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 5.08D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 251 251 251 251 252 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1051.30491949412 -1050.99424836010 0.310671134025 -1051.63565263944 -0.641404279341 -1051.80458910150 -0.168936462065 -1051.82607469059 -0.021485589089 -1051.85733605027 -0.031261359683 -1051.85883169440 -0.001495644125 -1051.85896213266 -0.000130438257 -1051.85899484370 -0.000032711044 -1051.85899873293 -0.000003889230 -1051.85929671870 -0.000297985767 -1051.85930005808 -0.000003339384 -1051.85929803112 0.000002026959 -1051.85930055727 -0.000002526144 -1051.85930065720 -0.000000099937 -1051.85930065849 -0.000000001285 -1051.85930065857 -0.000000000079 -1051.85930065864 -0.000000000072 -1051.85930065864 0.000000000001 -1051.85930066 19 1.046870174194e+03 -6.092170434613e+03 2.175536169536e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 228148 IEndB= 228148 NGot= 402653184 MDV= 402510583 LenX= 402510583 LenY= 402441498 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= 402652488 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= 710000000 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= 1.48D-14 1.00D-09 XBig12= 3.32D+02 8.99D+00. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.48D-14 1.00D-09 XBig12= 1.41D+02 2.04D+00. 129 vectors produced by pass 2 Test12= 1.48D-14 1.00D-09 XBig12= 4.95D-01 6.54D-02. 129 vectors produced by pass 3 Test12= 1.48D-14 1.00D-09 XBig12= 2.14D-04 1.44D-03. 79 vectors produced by pass 4 Test12= 1.48D-14 1.00D-09 XBig12= 2.94D-08 1.55D-05. 11 vectors produced by pass 5 Test12= 1.48D-14 1.00D-09 XBig12= 3.54D-12 1.71D-07. 3 vectors produced by pass 6 Test12= 1.48D-14 1.00D-09 XBig12= 1.10D-15 2.48D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 609 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 199.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 239.046 -0.382 200.268 -23.814 13.512 160.590 380.046 27.395 360.781 -75.061 24.093 292.230 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5242S Sat May 6 04:22:44 2017 -18.82413 -18.81050 -18.80765 -18.76869 -18.75695 -14.06647 -10.06704 -10.03447 -10.02128 -9.98001 -9.97497 -9.97421 -9.92782 -9.91862 -9.91754 -9.91663 -9.90634 -9.90503 -9.90272 -9.88786 -9.88648 -9.87721 -1.03374 -1.02480 -0.97088 -0.95433 -0.94344 -0.87173 -0.79474 -0.73714 -0.72436 -0.69862 -0.67717 -0.66705 -0.65009 -0.64771 -0.62745 -0.57738 -0.57287 -0.55521 -0.55389 -0.51470 -0.51060 -0.48912 -0.46559 -0.45276 -0.44669 -0.44086 -0.43484 -0.43184 -0.41887 -0.41441 -0.41173 -0.38406 -0.37781 -0.37577 -0.37341 -0.37056 -0.37021 -0.36879 -0.36670 -0.35593 -0.35334 -0.34949 -0.34123 -0.33568 -0.33295 -0.33026 -0.32207 -0.31914 -0.30489 -0.30120 -0.29300 -0.28661 -0.28372 -0.27756 -0.27391 -0.24591 -0.24170 -0.22223 -0.21846 -0.18955 -0.06886 -0.04128 -0.03554 -0.00867 0.02263 0.03741 0.05907 0.06985 0.07616 0.08925 0.09388 0.09840 0.10577 0.10885 0.11226 0.11527 0.12964 0.13085 0.13485 0.14003 0.14271 0.14922 0.15510 0.15734 0.16182 0.16242 0.16767 0.16931 0.17410 0.17888 0.17905 0.18282 0.18579 0.19326 0.19538 0.19950 0.20683 0.20914 0.21861 0.21977 0.22653 0.22747 0.23821 0.24064 0.24631 0.25580 0.26483 0.26644 0.26957 0.27868 0.28023 0.28357 0.28973 0.29782 0.29854 0.30400 0.31182 0.31910 0.32365 0.33356 0.33914 0.34104 0.34592 0.34881 0.35216 0.36105 0.36395 0.36866 0.37032 0.37708 0.38353 0.39145 0.40466 0.41037 0.41407 0.41947 0.43005 0.44434 0.45179 0.45610 0.46955 0.47766 0.48277 0.49454 0.50328 0.50675 0.51205 0.51496 0.51835 0.54883 0.56043 0.59266 0.60361 0.61161 0.61956 0.62725 0.64121 0.66088 0.66349 0.67773 0.68972 0.70644 0.74221 0.76751 0.78147 0.80344 0.81258 0.82244 0.84902 0.85775 0.86898 0.87741 0.88042 0.89468 0.90525 0.91832 0.92235 0.93201 0.95355 0.96062 0.96904 0.97366 0.99454 1.00075 1.03262 1.03369 1.04420 1.04822 1.06998 1.07615 1.08525 1.08832 1.09104 1.10666 1.10939 1.11594 1.13221 1.14287 1.14893 1.15555 1.16350 1.17100 1.17922 1.20204 1.21989 1.23136 1.25147 1.25669 1.33690 1.37503 1.40443 1.43229 1.50361 1.66103 1.71857 1.74950 1.78729 1.82630 22.27347 22.35042 22.42267 22.46094 22.53832 22.54491 22.55211 22.56637 22.60576 22.61348 22.61653 22.63624 22.65695 22.66518 22.68506 22.76478 31.48268 41.52888 41.53244 41.54818 41.56036 41.56845 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 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 -0.266517 -0.273513 -0.330323 -0.242626 -0.218183 -0.215144 0.272582 0.114030 0.219343 -0.653236 -0.673966 0.296289 -0.352449 -0.470151 -0.373832 -0.348229 -0.375081 -0.180856 0.248326 -0.695287 0.254716 -0.601977 0.253051 0.226580 0.228993 0.228409 0.247300 0.228085 0.210952 0.209001 0.256900 0.252881 0.252602 0.193745 0.192341 0.250667 0.231425 0.215224 0.211590 0.211358 0.244753 0.248154 0.272071 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O O O O O N C C C C C C C C C C C C C C C C -0.266517 -0.273513 -0.330323 -0.242626 -0.218183 -0.215144 0.272582 0.114030 0.219343 0.055387 0.029828 0.296289 0.067504 0.039631 -0.121230 0.037857 -0.124413 0.050569 0.248326 -0.057115 0.254716 0.163002 0.00000 8.82231848e-01 4.43387807e-01 -9.33578853e-02 2.39045834e+02 -3.81590805e-01 2.00267957e+02 -2.38139342e+01 1.35124757e+01 1.60589637e+02 -6.5335 -0.0006 0.0002 0.0006 1.4398 3.9167 11.6272 29.4446 36.9606 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 11.0334 29.4198 36.9482 39.6457 53.1755 61.3687 79.0787 81.4341 89.1682 130.7708 141.9575 148.9242 164.0548 197.1846 203.8012 219.0284 229.0631 238.4423 242.9839 273.0380 286.3871 293.5179 295.3413 331.2875 346.0053 374.7624 409.9265 458.0194 474.6429 483.1966 510.7287 525.7356 544.0642 552.7646 562.6145 588.1636 609.5862 682.4539 692.7992 696.6628 716.4769 724.5509 732.0408 751.7921 762.1237 790.9907 792.1090 826.5678 872.9414 895.8646 913.4922 918.8833 927.2910 945.2604 954.5710 984.8952 991.1345 1021.5310 1044.1214 1049.7576 1069.8117 1083.4386 1095.5842 1106.0468 1121.9203 1126.9091 1163.9166 1190.4916 1202.7298 1207.0516 1207.9896 1227.9044 1255.8216 1262.9795 1265.2901 1275.5815 1287.6525 1288.3464 1339.4432 1363.1833 1385.1351 1390.8182 1395.6622 1405.8641 1413.3680 1425.5192 1449.2201 1451.1100 1452.7512 1464.7379 1466.4615 1468.6704 1472.4573 1474.1979 1475.0709 1476.9513 1486.7637 1487.1020 1612.8719 1616.6936 1623.0134 1667.1540 2963.7588 2973.9672 2991.9934 2999.5853 3003.1192 3006.8466 3009.2224 3019.7195 3034.3836 3060.0457 3072.4101 3073.0673 3106.2593 3111.8299 3113.6128 3116.7341 3121.4326 3141.4336 3151.2816 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