Gaussian 09 GINC-KIMIK2073 CBGUSER 000215706 EM64L-G09RevD.01 23-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 319.24620319999974 0 1 AuxInfo=1/0/N:23,21,22,14,15,20,17,10,19,9,12,8,18,16,13,11,2,7,6,3,4,5,1/E:(2,3)(4,5)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,11.3,13.3,14.3,15.3,16.3,20.1,21.1,22.1/rA:38SFO1O1O1NNCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s1;s1;;s1;;s6s8;s8;s3s6s10;s8;s6;s12;s12;s2s13;s13;s1;s16s18;s17s18;s14;s15;s21s22;s8;s9;s9;s10;s10;s14;s15;s17;s19;s20;s21;s22;s23;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12772.inp" -scrdir="/scratch/" chk=000215706.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 000215706 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 32 19 16 16 16 14 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 31.9720718 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1 0 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 1 1 2 3 6 6 6 7 7 8 8 8 8 9 9 10 10 10 12 12 13 13 14 14 15 15 16 17 17 18 18 19 20 21 21 22 22 23 4 5 7 18 16 11 9 11 13 37 38 9 10 12 24 25 26 11 27 28 14 15 16 17 21 29 22 30 19 20 31 19 20 32 33 23 34 23 35 36 1.4482 1.449 1.7211 1.7238 1.337 1.2084 1.4973 1.4303 1.4159 1.0174 1.0175 1.555 1.5407 1.511 1.1175 1.1107 1.1113 1.5122 1.1079 1.1102 1.402 1.4037 1.4223 1.4143 1.3985 1.0886 1.3966 1.0896 1.3935 1.3923 1.0994 1.3965 1.3982 1.0988 1.0976 1.3977 1.0893 1.3992 1.0895 1.0887 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 5 5 7 9 9 11 1 1 37 9 9 9 10 10 12 6 6 6 8 8 25 8 8 8 11 11 27 3 3 6 8 8 14 6 6 16 12 12 21 12 12 22 2 2 13 13 13 20 1 1 19 16 16 18 17 17 18 14 14 23 15 15 23 21 21 22 1 1 1 1 1 1 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 5 7 18 7 18 18 11 13 13 37 38 38 10 12 24 12 24 24 8 25 26 25 26 26 11 27 28 27 28 28 6 10 10 14 15 15 16 17 17 21 29 29 22 30 30 13 19 19 20 31 31 19 20 20 18 32 32 18 33 33 23 34 34 23 35 35 22 36 36 121.2114 105.5616 109.5932 105.6509 109.4077 103.9091 111.351 122.8398 125.8042 118.1382 118.1097 109.0519 105.5451 111.8604 108.5992 112.0377 109.2058 109.4631 106.0836 110.2561 110.5847 110.0978 111.3516 108.4655 107.2744 111.9582 112.478 109.9292 110.0494 105.1685 124.4293 126.6946 108.876 119.6625 120.7348 119.6026 123.7346 119.9819 116.2834 120.0751 120.4003 119.5245 120.118 120.0348 119.8472 121.5018 115.7517 122.7441 121.2862 119.9959 118.7154 119.8799 120.3877 119.7312 119.1371 120.2694 120.5873 120.8065 119.1323 120.059 120.2112 119.7924 119.9964 120.1818 119.8644 119.9539 119.8113 120.1286 120.0601 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 5 5 18 18 4 4 5 5 7 7 11 11 11 13 13 13 9 9 13 13 9 9 11 11 10 10 10 12 12 12 24 24 24 9 9 9 12 12 12 24 24 24 9 9 10 10 24 24 8 8 27 27 28 28 8 8 15 15 8 8 14 14 6 6 17 17 6 6 16 16 12 12 29 29 12 12 30 30 2 2 13 13 13 13 31 31 1 1 20 20 1 1 19 19 14 14 34 34 15 15 35 35 1 1 1 1 1 1 1 1 1 1 1 1 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 21 21 21 21 22 22 22 22 7 7 7 7 7 7 18 18 18 18 18 18 9 9 9 9 9 9 11 11 11 11 13 13 13 13 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 21 21 21 21 22 22 22 22 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 20 23 23 23 23 23 23 23 23 37 38 37 38 37 38 19 20 19 20 19 20 8 25 26 8 25 26 3 10 3 10 16 17 16 17 6 25 26 6 25 26 6 25 26 11 27 28 11 27 28 11 27 28 14 15 14 15 14 15 3 6 3 6 3 6 21 29 21 29 22 30 22 30 2 19 2 19 20 31 20 31 23 34 23 34 23 35 23 35 18 32 18 32 18 33 18 33 16 32 16 32 17 33 17 33 22 36 22 36 21 36 21 36 132.8263 -2.0318 3.284 -131.5741 -111.8596 113.2823 -155.2439 24.3555 -20.1236 159.4757 92.3287 -88.072 5.9041 -113.2789 126.7714 -173.3277 67.4892 -52.4604 179.7687 -0.2152 -1.0271 178.989 -9.9063 170.1824 170.9758 -8.9355 -8.9977 110.2892 -129.3685 113.0916 -127.6215 -7.2792 -125.9906 -6.7037 113.6387 8.9773 -111.7038 130.1228 -112.9978 126.3212 8.1477 125.5587 4.8776 -113.2958 121.629 -58.4785 -120.0818 59.8107 1.2137 -178.8938 174.3636 -5.653 -63.679 116.3044 51.6998 -128.3168 179.8916 -0.0806 -0.002 -179.9743 -179.8908 0.1796 0.0017 -179.9279 -1.396 179.1951 178.5183 -0.8905 -179.3799 1.2108 0.7024 -178.707 -0.0016 179.9959 179.9708 -0.0316 0.0024 -179.9956 179.9321 -0.066 -179.2891 -0.1826 0.1513 179.2577 0.2102 -179.2582 179.6269 0.1585 -179.5955 1.301 0.8025 -178.301 179.4111 -1.1253 -0.989 178.4746 0.0057 179.9984 -179.9919 0.0008 -0.0061 -179.9987 179.992 -0.0007 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 223 228 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 38 38 38 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= 14878 NPrTT= 75993 LenC2= 12156 LenP2D= 38145. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 3.86D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Using GEDIIS/GDIIS optimizer. local minimum Step number 31 out of a maximum of 223 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00134 0.00276 0.00523 0.00775 0.00857 0.00952 0.01212 0.01510 0.01822 0.01877 0.01917 0.02024 0.02077 0.02088 0.02097 0.02105 0.02112 0.02115 0.02132 0.02139 0.02147 0.02156 0.02165 0.02197 0.02224 0.02708 0.02996 0.03418 0.04448 0.04868 0.05029 0.05393 0.05752 0.06109 0.08337 0.08386 0.08595 0.10075 0.10532 0.10845 0.11890 0.12945 0.13772 0.15405 0.15923 0.15971 0.15977 0.15997 0.16002 0.16010 0.16077 0.16600 0.17106 0.17953 0.20102 0.20846 0.21920 0.22007 0.22260 0.23571 0.23962 0.24149 0.24682 0.24946 0.25029 0.25460 0.26124 0.26602 0.27515 0.28317 0.29344 0.30883 0.31969 0.32092 0.32398 0.32561 0.32664 0.32833 0.32892 0.33814 0.33944 0.34012 0.34878 0.34917 0.34936 0.34994 0.35148 0.38597 0.40572 0.41143 0.41718 0.42039 0.43759 0.44733 0.44806 0.44929 0.45252 0.45768 0.45993 0.46128 0.46716 0.46802 0.49999 0.53965 0.57334 0.81060 0.96162 1.00312 RFO step: Lambda=-8.42453815D-08. 1 2 3 0.00176995 0.00000324 0.00000000 0.00000324 0.00000013 0.00000013 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 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 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 3.07640 3.07878 3.48076 3.54440 2.66857 2.37785 2.82749 2.67951 2.67794 1.95353 1.95342 2.94280 2.94481 2.88979 2.08550 2.08482 2.08211 2.88845 2.09201 2.08069 2.68012 2.68343 2.69273 2.69683 2.67054 2.07399 2.66907 2.07237 2.64397 2.66021 2.06113 2.64821 2.65078 2.06750 2.06712 2.67100 2.07070 2.67232 2.07075 2.07020 2.16339 1.86020 1.87853 1.85286 1.87526 1.80190 1.94981 2.15200 2.18136 1.88299 1.88552 1.97693 1.79360 1.99440 1.90329 1.96224 1.92074 1.88771 1.82595 1.92216 1.92329 1.94100 1.96079 1.89044 1.84072 1.94873 1.98429 1.88914 1.92042 1.87875 2.19919 2.20617 1.87773 2.08511 2.13018 2.06758 2.12833 2.11856 2.03629 2.11135 2.08462 2.08721 2.10671 2.09639 2.08008 2.09056 2.03811 2.15433 2.11819 2.06857 2.09623 2.05566 2.08007 2.14714 2.04097 2.11178 2.12944 2.06831 2.11072 2.10400 2.09563 2.09206 2.09548 2.09988 2.08960 2.09371 2.08522 2.09899 2.09897 2.21641 0.07323 -0.12005 -2.26322 -2.09020 2.04981 -2.71794 0.39732 -0.35171 2.76355 1.60204 -1.56589 0.29547 -1.79185 2.40680 -2.83892 1.35694 -0.72760 3.13356 0.00610 -0.01537 3.14035 -0.41633 2.72607 2.73342 -0.40736 -0.45948 1.61513 -2.54577 1.67143 -2.53714 -0.41486 -2.49719 -0.42258 1.69970 0.46794 -1.58001 2.57337 -1.68458 2.55065 0.42085 2.49317 0.44522 -1.68459 2.45796 -0.71138 -1.78954 1.32431 0.33480 -2.83453 2.84960 -0.30620 -1.34577 1.78162 0.70285 -2.45295 3.11207 -0.03323 -0.00278 3.13511 -3.11289 0.02921 0.00123 -3.13986 -0.07144 3.09153 3.06938 -0.05084 -3.10650 0.05684 0.03586 -3.08399 0.00160 3.13786 -3.13628 -0.00002 0.00150 -3.14091 -3.14059 0.00018 -3.09401 0.00075 0.02680 3.12156 0.00096 -3.12185 3.12047 -0.00234 3.12812 0.03388 0.01395 -3.08029 -3.14120 -0.01832 -0.02740 3.09549 0.00116 3.13940 -3.13509 0.00315 -0.00270 -3.14094 3.13971 0.00147 -0.00002 0.00000 0.00004 -0.00002 0.00001 0.00002 0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00004 0.00003 0.00005 -0.00002 -0.00002 0.00000 0.00004 -0.00004 -0.00001 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00002 0.00000 0.00003 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00002 0.00001 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 0.00003 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 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 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-0.00012 -0.00008 -0.00031 -0.00005 -0.00021 0.00005 0.00009 0.00004 0.00003 -0.00002 0.00012 -0.00013 0.00018 -0.00007 -0.00012 0.00002 -0.00011 0.00002 0.00028 0.00014 0.00005 -0.00008 -0.00006 -0.00014 0.00109 0.00005 -0.00020 -0.00003 -0.00004 0.00004 -0.00003 0.00011 0.00012 0.00008 -0.00025 0.00003 0.00003 0.00004 -0.00005 0.00002 0.00001 0.00002 0.00004 -0.00005 0.00000 0.00000 -0.00004 0.00001 0.00005 -0.00002 0.00004 -0.00003 0.00001 -0.00005 0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00004 0.00000 -0.00001 -0.00016 -0.00060 0.00038 0.00072 -0.00011 -0.00026 -0.00006 0.00013 -0.00007 -0.00044 -0.00101 -0.00056 -0.00014 -0.00007 -0.00013 0.00018 0.00017 -0.00001 -0.00015 0.00003 0.00020 -0.00008 0.00001 -0.00001 -0.00005 0.00000 0.00019 -0.00002 -0.00006 -0.00006 0.00004 0.00005 -0.00009 -0.00021 0.00033 -0.00012 -0.00001 -0.00005 0.00006 0.00011 -0.00003 -0.00009 0.00002 0.00030 -0.00031 0.00004 0.00006 -0.00010 0.00001 0.00005 -0.00005 -0.00007 0.00006 0.00001 0.00007 0.00001 -0.00007 -0.00003 -0.00010 0.00013 -0.00001 -0.00008 0.00009 0.00008 -0.00009 0.00002 -0.00008 0.00008 0.00000 0.00290 0.00444 0.00302 0.00456 0.00298 0.00452 0.00255 0.00257 0.00255 0.00257 0.00319 0.00321 0.00063 0.00080 0.00066 0.00053 0.00070 0.00056 -0.00004 -0.00016 0.00006 -0.00006 0.00068 0.00091 0.00057 0.00079 -0.00085 -0.00094 -0.00101 -0.00076 -0.00085 -0.00092 -0.00092 -0.00101 -0.00107 0.00078 0.00084 0.00078 0.00086 0.00092 0.00086 0.00063 0.00069 0.00063 -0.00095 -0.00092 -0.00104 -0.00101 -0.00072 -0.00069 -0.00054 -0.00043 -0.00058 -0.00046 -0.00070 -0.00059 0.00012 0.00023 0.00008 0.00019 -0.00001 -0.00011 0.00001 -0.00008 0.00002 0.00032 -0.00019 0.00011 -0.00007 -0.00022 0.00014 -0.00001 -0.00006 0.00000 -0.00017 -0.00011 -0.00013 -0.00012 -0.00004 -0.00003 0.00008 0.00028 -0.00021 -0.00001 -0.00026 -0.00011 -0.00011 0.00004 0.00009 -0.00011 0.00007 -0.00014 0.00014 -0.00002 0.00016 0.00000 -0.00005 0.00013 -0.00012 0.00007 0.00015 -0.00004 0.00014 -0.00005 3.07634 3.07865 3.48185 3.54445 2.66837 2.37782 2.82745 2.67954 2.67791 1.95364 1.95354 2.94288 2.94456 2.88982 2.08552 2.08486 2.08206 2.88847 2.09203 2.08070 2.68017 2.68338 2.69273 2.69683 2.67050 2.07400 2.66912 2.07235 2.64401 2.66018 2.06113 2.64816 2.65079 2.06752 2.06710 2.67101 2.07070 2.67228 2.07076 2.07019 2.16322 1.85960 1.87891 1.85357 1.87515 1.80164 1.94975 2.15213 2.18129 1.88255 1.88451 1.97636 1.79346 1.99433 1.90316 1.96242 1.92090 1.88771 1.82580 1.92219 1.92349 1.94092 1.96079 1.89043 1.84067 1.94873 1.98448 1.88912 1.92035 1.87868 2.19923 2.20622 1.87764 2.08490 2.13051 2.06746 2.12832 2.11851 2.03635 2.11146 2.08460 2.08712 2.10673 2.09669 2.07977 2.09060 2.03817 2.15423 2.11819 2.06862 2.09617 2.05559 2.08013 2.14715 2.04104 2.11180 2.12937 2.06828 2.11062 2.10412 2.09562 2.09198 2.09557 2.09996 2.08950 2.09372 2.08514 2.09908 2.09897 2.21930 0.07767 -0.11703 -2.25866 -2.08722 2.05433 -2.71539 0.39989 -0.34916 2.76612 1.60523 -1.56268 0.29611 -1.79105 2.40746 -2.83839 1.35764 -0.72703 3.13352 0.00594 -0.01531 3.14029 -0.41565 2.72697 2.73399 -0.40657 -0.46033 1.61419 -2.54678 1.67067 -2.53800 -0.41578 -2.49811 -0.42359 1.69863 0.46872 -1.57917 2.57415 -1.68372 2.55157 0.42170 2.49380 0.44590 -1.68396 2.45701 -0.71229 -1.79058 1.32330 0.33408 -2.83522 2.84905 -0.30662 -1.34635 1.78116 0.70214 -2.45353 3.11219 -0.03300 -0.00270 3.13530 -3.11290 0.02910 0.00124 -3.13994 -0.07142 3.09185 3.06919 -0.05073 -3.10657 0.05662 0.03600 -3.08400 0.00154 3.13786 -3.13645 -0.00013 0.00137 -3.14103 -3.14063 0.00016 -3.09392 0.00103 0.02660 3.12155 0.00069 -3.12196 3.12035 -0.00230 3.12821 0.03376 0.01402 -3.08043 -3.14106 -0.01834 -0.02724 3.09549 0.00111 3.13954 -3.13520 0.00323 -0.00255 -3.14098 3.13985 0.00142 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000046 0.000011 0.009644 0.001770 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.021957e-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 1 1 1 1 2 3 6 6 6 7 7 8 8 8 8 9 9 10 10 10 12 12 13 13 14 14 15 15 16 17 17 18 18 19 20 21 21 22 22 23 4 5 7 18 16 11 9 11 13 37 38 9 10 12 24 25 26 11 27 28 14 15 16 17 21 29 22 30 19 20 31 19 20 32 33 23 34 23 35 36 1.628 1.6292 1.8419 1.8756 1.4121 1.2583 1.4962 1.4179 1.4171 1.0338 1.0337 1.5573 1.5583 1.5292 1.1036 1.1032 1.1018 1.5285 1.107 1.1011 1.4183 1.42 1.4249 1.4271 1.4132 1.0975 1.4124 1.0967 1.3991 1.4077 1.0907 1.4014 1.4027 1.0941 1.0939 1.4134 1.0958 1.4141 1.0958 1.0955 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 5 5 7 9 9 11 1 1 37 9 9 9 10 10 12 6 6 6 8 8 25 8 8 8 11 11 27 3 3 6 8 8 14 6 6 16 12 12 21 12 12 22 2 2 13 13 13 20 1 1 19 16 16 18 17 17 18 14 14 23 15 15 23 21 21 22 1 1 1 1 1 1 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 5 7 18 7 18 18 11 13 13 37 38 38 10 12 24 12 24 24 8 25 26 25 26 26 11 27 28 27 28 28 6 10 10 14 15 15 16 17 17 21 29 29 22 30 30 13 19 19 20 31 31 19 20 20 18 32 32 18 33 33 23 34 34 23 35 35 22 36 36 123.9531 106.5817 107.6319 106.1609 107.4442 103.241 111.7158 123.3003 124.9825 107.8875 108.0323 113.2695 102.7655 114.2708 109.0505 112.4282 110.0502 108.1579 104.6192 110.1315 110.1961 111.2114 112.3447 108.3141 105.4656 111.6539 113.6916 108.2396 110.0318 107.6443 126.0042 126.4041 107.5862 119.4678 122.0502 118.4635 121.9446 121.3843 116.6711 120.9714 119.4401 119.5882 120.7055 120.1146 119.1799 119.7802 116.775 123.4342 121.3631 118.5202 120.1049 117.7804 119.1792 123.0222 116.9391 120.9963 122.008 118.5054 120.9356 120.5501 120.0708 119.8662 120.0623 120.3143 119.725 119.9607 119.4743 120.2633 120.2621 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 5 5 18 18 4 4 5 5 7 7 11 11 11 13 13 13 9 9 13 13 9 9 11 11 10 10 10 12 12 12 24 24 24 9 9 9 12 12 12 24 24 24 9 9 10 10 24 24 8 8 27 27 28 28 8 8 15 15 8 8 14 14 6 6 17 17 6 6 16 16 12 12 29 29 12 12 30 30 2 2 13 13 13 13 31 31 1 1 20 20 1 1 19 19 14 14 34 34 15 15 35 1 1 1 1 1 1 1 1 1 1 1 1 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 21 21 21 21 22 22 22 7 7 7 7 7 7 18 18 18 18 18 18 9 9 9 9 9 9 11 11 11 11 13 13 13 13 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 21 21 21 21 22 22 22 22 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 20 23 23 23 23 23 23 23 37 38 37 38 37 38 19 20 19 20 19 20 8 25 26 8 25 26 3 10 3 10 16 17 16 17 6 25 26 6 25 26 6 25 26 11 27 28 11 27 28 11 27 28 14 15 14 15 14 15 3 6 3 6 3 6 21 29 21 29 22 30 22 30 2 19 2 19 20 31 20 31 23 34 23 34 23 35 23 35 18 32 18 32 18 33 18 33 16 32 16 32 17 33 17 33 22 36 22 36 21 36 21 126.9907 4.1957 -6.8783 -129.6732 -119.7595 117.4456 -155.7266 22.7645 -20.1515 158.3397 91.79 -89.7188 16.9294 -102.6654 137.8993 -162.6582 77.747 -41.6883 179.5398 0.3493 -0.8809 179.9286 -23.8542 156.1922 156.6134 -23.3402 -26.3262 92.5404 -145.862 95.7658 -145.3676 -23.77 -143.0787 -24.2121 97.3856 26.8109 -90.528 147.4432 -96.5196 146.1414 24.1127 142.848 25.509 -96.5197 140.8307 -40.7588 -102.5329 75.8776 19.1829 -162.4066 163.2698 -17.5439 -77.1069 102.0795 40.2702 -140.5434 178.3083 -1.9038 -0.1593 179.6286 -178.3554 1.6735 0.0705 -179.9006 -4.0932 177.1316 175.8625 -2.9127 -177.9892 3.2565 2.0548 -176.6995 0.0919 179.7863 -179.6957 -0.0013 0.0859 -179.9608 -179.9428 0.0106 -177.2735 0.0427 1.5358 178.852 0.0548 -178.8691 178.7896 -0.1343 179.2279 1.9409 0.7991 -176.4879 -179.9776 -1.0494 -1.5697 177.3584 0.0666 179.8745 -179.6272 0.1807 -0.1547 -179.9625 179.8921 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 319.24620319999974 AuxInfo=1/0/N:23,21,22,14,15,20,17,10,19,9,12,8,18,16,13,11,2,7,6,3,4,5,1/E:(2,3)(4,5)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,11.3,13.3,14.3,15.3,16.3,20.1,21.1,22.1/rA:38SFO1O1O1NNCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s1;s1;;s1;;s6s8;s8;s3s6s10;s8;s6;s12;s12;s2s13;s13;s1;s16s18;s17s18;s14;s15;s21s22;s8;s9;s9;s10;s10;s14;s15;s17;s19;s20;s21;s22;s23;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.015137 0.000000 6.771232 5.115172 0.000000 1.448231 6.119187 6.924984 0.000000 1.448973 5.035763 7.729277 2.524226 0.000000 5.982029 2.907606 2.336804 6.603451 6.620531 0.000000 1.721094 5.666546 7.405652 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6.611570 5.784212 6.236347 5.176359 2.500767 5.014825 8.388166 10.423615 10.472331 0.000000 8.714757 6.832666 5.867334 9.357212 9.752925 5.189555 8.216888 4.753618 5.099187 5.339842 5.334455 3.450627 5.651262 3.913134 2.174974 6.431963 5.827665 7.283450 7.210193 6.677556 3.436651 1.095796 2.179057 5.566249 6.166179 4.635136 6.430296 5.112930 5.010622 2.490433 5.622261 7.977467 7.114871 4.345397 0.000000 11.086338 8.436119 7.460970 11.801773 12.006365 6.810800 10.612755 5.475355 6.307929 6.221327 6.781482 3.946780 7.605448 3.442929 3.444870 8.350094 8.015244 9.570984 9.303564 9.010767 2.181433 2.182049 1.095504 5.902852 7.246680 5.924729 7.170779 5.798908 4.345873 4.341742 7.764330 9.996670 9.517923 2.514457 2.513466 0.000000 2.372999 6.165549 8.588751 3.483542 2.680892 7.390855 1.033765 9.367960 8.014180 9.718286 8.477063 9.552852 6.063365 10.829303 8.694521 5.319924 5.706732 3.575974 4.062763 4.551415 11.297199 9.265771 10.580514 10.166442 8.295338 7.464881 10.342248 10.374524 11.569726 7.722454 6.572123 3.850758 4.690239 12.332862 8.821678 11.144272 0.000000 2.374886 6.799336 8.123184 2.690749 3.495583 7.372063 1.033705 9.451987 8.240875 9.584210 8.237156 9.559566 6.043343 10.871358 8.572813 5.679138 5.304361 3.559473 4.541337 4.040143 11.275196 9.074464 10.451283 10.368024 8.674318 7.801567 10.265111 10.103978 11.683714 7.542320 5.957335 4.716253 3.792280 12.339009 8.520511 10.972063 1.726712 0.000000 0.4954121 0.1016182 0.0977192 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= 250 250 250 251 251 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 14878 NPrTT= 75993 LenC2= 12231 LenP2D= 38302. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 4.64D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 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= 250 250 251 251 251 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1449.49099442884 -1449.39041790681 0.100576522034 -1449.94967466176 -0.559256754953 -1450.02413236750 -0.074457705740 -1450.15148670080 -0.127354333300 -1450.16057179946 -0.009085098655 -1450.16272339547 -0.002151596018 -1450.16293488086 -0.000211485390 -1450.16298291719 -0.000048036329 -1450.16298412712 -0.000001209924 -1450.16275984708 0.000224280042 -1450.16276806729 -0.000008220212 -1450.16276501834 0.000003048946 -1450.16276846722 -0.000003448878 -1450.16276858096 -0.000000113736 -1450.16276858217 -0.000000001212 -1450.16276858222 -0.000000000048 -1450.16276858234 -0.000000000119 -1450.16276858226 0.000000000073 -1450.16276858 19 1.446256209432e+03 -7.426309280122e+03 2.518469811672e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 237314 IEndB= 237314 NGot= 402653184 MDV= 402504603 LenX= 402504603 LenY= 402432338 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. 2.63529624e+00 7.05328809e-01 -5.69125475e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 16 9 8 8 8 7 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 0.084067812 0.008552824 -0.076137572 0.030231211 0.044382482 0.021242640 -0.028075899 -0.069040891 -0.010508065 -0.088224660 -0.160191033 0.014820927 -0.063086785 0.154147401 0.076571293 0.010507185 0.010537496 0.002638585 0.002042032 0.008868336 -0.045860222 0.003131075 0.002670119 0.009186696 -0.007804513 0.005853495 0.003374599 0.009040111 -0.006189690 0.004334031 0.017636934 0.059476414 0.008170654 -0.002360535 0.000619380 0.011715650 0.007984212 -0.004885183 0.001773339 0.002330651 0.001357853 0.003022654 -0.004597948 -0.002379982 -0.002274537 -0.022731108 -0.035355071 -0.015541730 -0.000229395 -0.013424207 -0.002886171 0.053739801 -0.008312645 0.018360231 -0.005087491 0.006646867 -0.001766816 -0.008622966 -0.011053163 -0.006034737 0.009744017 0.004952935 0.002655966 -0.003143315 -0.002488332 -0.010127030 0.007363792 0.002885874 -0.007506044 -0.001786322 -0.000825262 -0.009053480 -0.000573595 -0.001230363 -0.005103479 -0.000946547 -0.003753939 0.004680316 -0.003540949 0.000004059 -0.001245179 -0.004348311 0.001901561 0.000954534 -0.000144761 0.000572541 0.005512129 -0.004534358 -0.002386654 -0.001695581 -0.001065020 0.007650116 0.001520702 0.002510083 -0.001759009 0.000954567 -0.000034922 0.002031953 0.000678076 0.003906210 0.002035318 0.000839440 -0.000731346 -0.000777810 -0.004190754 0.003114220 0.001245493 -0.003263477 0.003245231 0.011355436 0.007475769 0.001076168 -0.013694720 0.002712079 0.160191033 0.030073538 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1450.24114398009 -1450.24115616247 -0.000012182376 -1450.24115404208 0.000002120395 -1450.24115635710 -0.000002315028 -1450.24115638388 -0.000000026772 -1450.24115641152 -0.000000027640 -1450.24115641370 -0.000000002181 -1450.24115641382 -0.000000000127 -1450.24115641386 -0.000000000038 -1450.24115641 9 1.444212556943e+03 -7.369738624601e+03 2.491732107537e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 237314 IEndB= 237314 NGot= 402653184 MDV= 402504603 LenX= 402504603 LenY= 402432338 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V -88.318221 -24.302316 -18.775427 -18.775224 -18.762127 -14.072534 -14.038594 -10.024670 -10.021884 -9.994771 -9.973038 -9.960392 -9.952137 -9.945597 -9.941721 -9.939177 -9.930810 -9.928012 -9.919215 -9.918812 -9.918616 -9.917863 -9.917633 -7.908932 -5.928557 -5.927493 -5.926018 -1.131558 -0.989296 -0.976901 -0.902811 -0.893300 -0.827781 -0.824623 -0.795062 -0.765471 -0.722365 -0.718181 -0.689172 -0.687222 -0.671051 -0.651103 -0.602042 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253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 0.74104 1.22737 0.97782 1.00507 1.14664 0.58387 1.79788 1.79674 1.79599 0.20903 0.20801 0.20972 0.71052 0.70822 0.68291 0.51317 0.29883 0.43769 1.13098 0.86132 1.02523 0.92312 1.38992 1.25248 1.27443 0.47540 0.42209 0.44093 1.13252 0.85916 0.97518 0.85765 1.24700 1.07881 1.05290 0.40116 0.25063 0.37305 1.13287 0.85889 0.98075 1.01371 1.19053 0.86984 1.19935 0.48058 0.31061 0.49618 1.13287 0.85889 0.98033 1.01355 1.14900 1.01677 1.09485 0.45946 0.40599 0.42570 1.15919 0.83099 0.81839 0.73840 0.97978 0.96946 1.12969 0.15041 0.08689 0.39231 1.15965 0.83077 0.85715 0.86466 1.18138 0.94199 0.85396 0.59377 0.21924 0.21606 1.17429 0.81400 0.71843 0.65178 0.87364 0.85861 0.90171 0.07488 0.07123 0.14529 1.17434 0.81415 0.73352 0.67141 0.83198 0.83803 0.95842 0.05703 0.09877 0.25077 1.17425 0.81411 0.72434 0.67475 0.88343 0.87374 0.92951 0.16275 0.08434 0.22783 1.17460 0.81403 0.79451 0.25507 0.88005 0.83561 0.75050 0.09447 0.07774 0.14812 1.17442 0.81395 0.75618 0.39848 0.90411 0.77399 0.89864 -0.16792 0.18596 -0.21209 1.17433 0.81407 0.76116 0.32093 0.82818 0.91289 0.84945 -0.06022 -0.00926 0.09877 1.17439 0.81405 0.75205 0.55184 0.90492 0.77288 0.93386 0.09582 0.24191 0.19561 1.17437 0.81402 0.75032 0.56152 0.93017 0.77441 0.91312 0.20021 0.24627 0.00883 1.17447 0.81384 0.77377 0.34452 0.91536 0.79268 0.79177 -0.01771 0.05127 0.12384 1.17436 0.81403 0.75419 0.55699 0.90309 0.91818 0.79866 0.06254 0.16128 0.14806 1.17442 0.81390 0.74981 0.57842 0.79361 0.92501 0.86209 -0.01355 0.02922 0.12284 1.17430 0.81403 0.74912 0.57246 0.89421 0.92113 0.82946 0.06965 0.18637 0.15151 1.17436 0.81403 0.75245 0.56078 0.89086 0.89897 0.83093 0.01633 0.10336 0.20773 1.17442 0.81414 0.75588 0.52527 0.92877 0.76098 0.91254 0.15577 0.23858 -0.04428 1.17442 0.81411 0.75544 0.53040 0.90824 0.75797 0.93696 -0.00222 0.22776 0.13184 1.17442 0.81416 0.75543 0.53742 0.90974 0.76325 0.92945 0.04518 0.23027 0.08428 0.51659 0.24441 0.51410 0.22257 0.51315 0.22754 0.50674 0.23702 0.50693 0.22054 0.51633 0.25182 0.51665 0.24365 0.50369 0.18365 0.49976 0.18845 0.50635 0.20922 0.51581 0.25507 0.51571 0.25527 0.51545 0.25184 0.48547 0.17693 0.48569 0.17801 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 S F O O O N 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 0.949479 -0.195898 -0.228075 -0.533298 -0.537432 -0.255509 -0.718611 -0.283860 -0.428414 -0.549049 0.175288 0.474282 0.309695 -0.437337 -0.373238 0.236190 -0.291378 -0.035777 -0.362248 -0.249811 -0.222089 -0.234909 -0.243607 0.239004 0.263330 0.259310 0.256234 0.272532 0.231851 0.239707 0.312665 0.311794 0.284430 0.229114 0.229016 0.232710 0.337602 0.336303 0.00000 2.36468593e+00 1.18983566e+00 -4.96045915e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.0104 3.0243 -1.2608 6.8455 -156.6480 -154.8141 -124.1535 -4.5581 16.1296 -1.5975 -11.4428 -9.6089 21.0517 -4.5581 16.1296 -1.5975 436.5393 66.4777 -5.7278 34.2739 75.3509 -49.6374 28.7595 17.5439 -7.5578 25.3861 -12654.8660 -1319.1393 -1514.7214 -173.8489 -275.0075 -85.8195 157.1881 -387.9412 80.9589 -2262.7576 -1787.1908 -492.0758 -189.4767 -157.8419 -68.4398 0 -1450.2411564 9.535E-9 1.552E-5 -8.5074585,-7.1439703,15.6514288,-3.3888273,11.9919427,-1.1876909 C01 [X(C16H15F1N2O3S1)] 2.3646859 1.1898357 -0.4960459 @ -0.000002868 -0.000017037 0.000051674 -0.000003785 0.000005923 0.000017612 -0.000011316 -0.000018311 -0.000023408 0.000000525 0.000029316 -0.000012092 -0.000008587 -0.000013391 0.000016834 -0.000014002 -0.000003437 0.000005546 0.000063777 -0.000006923 -0.000067650 0.000016854 -0.000032177 0.000009255 -0.000003354 -0.000004702 -0.000003761 0.000011055 0.000015321 -0.000027006 0.000004022 0.000021817 0.000004343 -0.000029821 0.000013889 -0.000013587 0.000016413 -0.000002409 -0.000003960 0.000013939 -0.000004625 -0.000007959 -0.000001816 0.000006060 0.000017505 0.000011221 0.000002678 -0.000021761 -0.000013055 -0.000014448 0.000015140 -0.000029407 0.000016611 -0.000004548 0.000000253 -0.000019659 0.000014348 0.000011631 0.000025649 -0.000014817 -0.000002837 -0.000005366 0.000006010 0.000018964 -0.000004048 -0.000008451 -0.000005586 0.000007262 0.000003775 -0.000000274 -0.000003004 0.000003665 0.000002082 -0.000003151 0.000004930 0.000003930 -0.000000653 0.000009119 -0.000003612 0.000001689 0.000001768 -0.000007651 -0.000011908 0.000000786 -0.000000968 -0.000002786 0.000003473 -0.000001462 0.000004327 -0.000005188 0.000002533 -0.000004224 -0.000002309 -0.000001084 0.000000858 0.000003184 0.000006635 -0.000001689 -0.000000519 -0.000002206 -0.000000085 0.000002024 -0.000001554 0.000005311 -0.000000273 -0.000001136 0.000003557 0.000000746 0.000004419 0.000006970 0.000010392 -0.000041871 0.000006798 0.000015159 319.24620319999974 AuxInfo=1/0/N:23,21,22,14,15,20,17,10,19,9,12,8,18,16,13,11,2,7,6,3,4,5,1/E:(2,3)(4,5)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,11.3,13.3,14.3,15.3,16.3,20.1,21.1,22.1/rA:38SFO1O1O1NNCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s1;s1;;s1;;s6s8;s8;s3s6s10;s8;s6;s12;s12;s2s13;s13;s1;s16s18;s17s18;s14;s15;s21s22;s8;s9;s9;s10;s10;s14;s15;s17;s19;s20;s21;s22;s23;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000215706 EM64L-G09RevD.01 23-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C16H15FN2O3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 319.24620319999974 0 1 AuxInfo=1/0/N:23,21,22,14,15,20,17,10,19,9,12,8,18,16,13,11,2,7,6,3,4,5,1/E:(2,3)(4,5)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,11.3,13.3,14.3,15.3,16.3,20.1,21.1,22.1/rA:38SFO1O1O1NNCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s1;s1;;s1;;s6s8;s8;s3s6s10;s8;s6;s12;s12;s2s13;s13;s1;s16s18;s17s18;s14;s15;s21s22;s8;s9;s9;s10;s10;s14;s15;s17;s19;s20;s21;s22;s23;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14222.inp" -scrdir="/scratch/" chk=000215706-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 000215706 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 32 19 16 16 16 14 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 31.9720718 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1 0 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000271 0.000066 0.115929 0.028052 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.790719e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1983.5528381417 268 624 268 87 87 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 38 38 38 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 0 319.24620319999974 AuxInfo=1/0/N:23,21,22,14,15,20,17,10,19,9,12,8,18,16,13,11,2,7,6,3,4,5,1/E:(2,3)(4,5)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,11.3,13.3,14.3,15.3,16.3,20.1,21.1,22.1/rA:38SFO1O1O1NNCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s1;s1;;s1;;s6s8;s8;s3s6s10;s8;s6;s12;s12;s2s13;s13;s1;s16s18;s17s18;s14;s15;s21s22;s8;s9;s9;s10;s10;s14;s15;s17;s19;s20;s21;s22;s23;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.205281 0.000000 6.957123 5.056508 0.000000 1.627962 6.414927 7.100488 0.000000 1.629222 5.189937 7.914808 2.875297 0.000000 6.112113 2.877495 2.385689 6.796220 6.776588 0.000000 1.841941 5.908058 7.768765 2.784691 2.778064 6.765028 0.000000 8.385637 4.282347 3.665401 9.161790 8.958778 2.416605 8.819696 0.000000 7.029133 2.733586 3.626170 7.934656 7.481061 1.496243 7.529200 1.557261 0.000000 8.420229 4.888618 2.490487 8.942101 9.125564 2.378344 9.051767 1.558325 2.434309 0.000000 7.036464 4.228913 1.258302 7.458143 7.841950 1.417934 7.752258 2.456625 2.412314 1.528501 0.000000 8.857572 5.174691 4.380950 9.636730 9.565147 3.319107 8.994750 1.529210 2.592542 2.566167 3.337712 0.000000 4.695541 2.454265 2.973576 5.420438 5.406621 1.417103 5.423175 3.767654 2.564207 3.755352 2.514508 4.488373 0.000000 10.240155 6.369600 5.582150 11.043463 10.912732 4.686806 10.306112 2.546326 3.804969 3.511702 4.584321 1.418260 5.892424 0.000000 8.164119 5.252316 4.351622 8.893729 9.028458 3.371213 8.093732 2.580613 3.068977 3.310030 3.518279 1.420009 4.209019 2.438764 0.000000 4.112611 1.412147 4.338343 5.183153 4.452868 2.485034 4.880291 4.520240 3.035648 4.822972 3.780794 5.279634 1.424931 6.620696 5.057863 0.000000 4.147025 3.728551 2.887726 4.505894 5.217016 2.480159 4.890649 4.794258 3.837586 4.477008 3.012476 5.315602 1.427103 6.729216 4.768964 2.427472 0.000000 1.875617 3.664228 5.222972 2.831602 2.829208 4.236602 2.914327 6.528336 5.198754 6.550926 5.191895 7.062174 2.819950 8.459091 6.465572 2.387043 2.415391 0.000000 2.816367 2.394128 5.322920 4.072249 3.072159 3.780271 3.687451 5.889062 4.413846 6.148597 4.981424 6.538450 2.486950 7.886840 6.138201 1.399129 2.839123 1.401372 0.000000 2.837435 4.211318 4.196969 3.117899 4.091929 3.769882 3.685364 6.106247 5.005674 5.875414 4.411655 6.572988 2.471734 7.986405 5.904847 2.800631 1.407720 1.402733 2.464554 0.000000 10.923614 7.414624 6.535661 11.710247 11.683095 5.755863 10.776371 3.855249 4.981092 4.723688 5.655594 2.464020 6.835866 1.413189 2.822515 7.571954 7.528963 9.221241 8.741548 8.712842 0.000000 9.001860 6.476216 5.519237 9.704852 9.941366 4.742728 8.679575 3.875564 4.440892 4.573944 4.829139 2.461624 5.447716 2.817351 1.412412 6.247300 5.839085 7.430321 7.198937 6.850983 2.442230 0.000000 10.366271 7.465353 6.512862 11.103509 11.244053 5.783465 10.035810 4.379900 5.243147 5.163672 5.761233 2.851278 6.652900 2.448799 2.451725 7.415701 7.150988 8.769727 8.443031 8.217881 1.413433 1.414131 0.000000 9.200414 4.681553 4.534358 10.042556 9.635236 3.296468 9.681640 1.103598 2.182864 2.196709 3.342921 2.146688 4.623174 2.605298 3.442941 5.190205 5.755246 7.355522 6.579142 7.041589 4.011089 4.597999 4.829784 0.000000 7.226186 2.408010 4.189251 8.195306 7.459098 2.142929 7.891919 2.210293 1.103238 2.966419 3.028108 3.470284 2.999776 4.497087 4.127896 3.117234 4.377156 5.449357 4.481122 5.442591 5.762482 5.476399 6.177420 2.357072 0.000000 6.792112 2.590486 4.397430 7.841717 7.216609 2.142661 7.054842 2.223433 1.101803 3.361064 3.254538 2.676979 2.773097 3.847211 2.844648 2.950172 4.021252 5.050720 4.196657 5.019276 4.827191 4.069123 4.922366 2.803312 1.787462 0.000000 8.898946 5.155017 2.920552 9.399011 9.486861 2.972038 9.700458 2.219702 2.955417 1.107046 2.149675 3.460654 4.290185 4.205735 4.368100 5.235581 5.068858 7.044061 6.569507 6.432094 5.503355 5.627234 6.111017 2.389128 3.099925 4.004262 0.000000 9.111565 5.899999 2.744525 9.524478 9.942422 3.241003 9.652989 2.240436 3.376812 1.101051 2.168316 2.662881 4.543697 3.361640 3.309005 5.725290 5.038488 7.265909 7.001274 6.443386 4.390748 4.349329 4.809765 2.826459 4.019147 4.164196 1.782355 0.000000 10.886624 6.661541 5.984518 11.712227 11.460841 5.110062 11.072462 2.736132 4.094716 3.652120 4.947966 2.178558 6.406499 1.097508 3.434919 7.075019 7.349318 9.071540 8.402393 8.644236 2.175607 3.914836 3.440224 2.348970 4.555576 4.293513 4.074757 3.561741 0.000000 7.106551 4.620428 3.751974 7.801190 8.031116 2.699602 7.077963 2.803534 2.797724 3.308163 3.024100 2.186713 3.287617 3.438348 1.096651 4.197716 3.727611 5.416944 5.194960 4.821199 3.919067 2.169774 3.438746 3.823982 3.896413 2.558460 4.377697 3.477988 4.349296 0.000000 5.007954 4.613680 2.205982 5.102032 6.190965 2.698309 5.685614 4.771826 4.144014 4.176455 2.693701 5.201886 2.170866 6.571016 4.630706 3.416334 1.090702 3.409140 3.929466 2.170617 7.320351 5.639786 6.924027 5.785029 4.798229 4.466566 4.810035 4.533676 7.210179 3.645153 0.000000 2.948019 2.618698 6.343622 4.408314 2.620623 4.659228 3.756401 6.596889 5.062767 6.992546 5.926187 7.265973 3.474655 8.556945 6.925773 2.175127 3.932554 2.187727 1.094073 3.458487 9.414433 7.956502 9.150877 7.176388 4.968279 4.750530 7.351498 7.899373 9.024044 6.044566 5.022525 0.000000 2.956267 5.303809 4.636192 2.672546 4.427556 4.659367 3.721623 6.953292 5.970273 6.584214 5.085150 7.334337 3.465665 8.732511 6.567304 3.893944 2.182072 2.173492 3.448343 1.093871 9.379015 7.400888 8.789831 7.930937 6.459608 6.006313 7.155111 7.030503 9.434733 5.478573 2.517138 4.353549 0.000000 12.001726 8.356804 7.498787 12.804011 12.731130 6.770637 11.834937 4.722905 5.919086 5.566838 6.623525 3.452816 7.890230 2.177170 3.918260 8.596937 8.610697 10.299469 9.782644 9.804687 1.095769 3.437415 2.179498 4.687977 6.611571 5.784212 6.236347 5.176360 2.500767 5.014826 8.388166 10.423614 10.472331 0.000000 8.714758 6.832667 5.867334 9.357211 9.752925 5.189555 8.216889 4.753618 5.099186 5.339842 5.334456 3.450627 5.651263 3.913134 2.174974 6.431963 5.827665 7.283450 7.210193 6.677556 3.436651 1.095796 2.179058 5.566249 6.166180 4.635136 6.430296 5.112930 5.010622 2.490434 5.622261 7.977466 7.114871 4.345397 0.000000 11.086337 8.436119 7.460970 11.801772 12.006365 6.810800 10.612755 5.475354 6.307928 6.221327 6.781481 3.946780 7.605448 3.442928 3.444870 8.350093 8.015243 9.570983 9.303563 9.010766 2.181433 2.182049 1.095503 5.902851 7.246680 5.924728 7.170779 5.798908 4.345872 4.341742 7.764329 9.996669 9.517922 2.514458 2.513466 0.000000 2.372998 6.165549 8.588752 3.483541 2.680892 7.390855 1.033765 9.367960 8.014180 9.718286 8.477063 9.552853 6.063365 10.829303 8.694521 5.319924 5.706732 3.575974 4.062763 4.551415 11.297199 9.265771 10.580514 10.166442 8.295339 7.464881 10.342248 10.374524 11.569726 7.722454 6.572123 3.850758 4.690239 12.332863 8.821679 11.144272 0.000000 2.374885 6.799335 8.123184 2.690748 3.495582 7.372062 1.033705 9.451986 8.240874 9.584210 8.237155 9.559565 6.043342 10.871357 8.572812 5.679137 5.304360 3.559473 4.541337 4.040143 11.275196 9.074463 10.451283 10.368023 8.674317 7.801567 10.265111 10.103978 11.683714 7.542320 5.957334 4.716253 3.792279 12.339009 8.520511 10.972063 1.726712 0.000000 C16H15FN2O3S 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 0 319.24620319999974 AuxInfo=1/0/N:23,21,22,14,15,20,17,10,19,9,12,8,18,16,13,11,2,7,6,3,4,5,1/E:(2,3)(4,5)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,11.3,13.3,14.3,15.3,16.3,20.1,21.1,22.1/rA:38SFO1O1O1NNCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s1;s1;;s1;;s6s8;s8;s3s6s10;s8;s6;s12;s12;s2s13;s13;s1;s16s18;s17s18;s14;s15;s21s22;s8;s9;s9;s10;s10;s14;s15;s17;s19;s20;s21;s22;s23;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4954121 0.1016182 0.0977192 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= 14878 NPrTT= 75993 LenC2= 12231 LenP2D= 38302. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 4.64D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 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= 250 250 251 251 251 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1449.52625011651 -1448.88179878758 0.644451328931 -1449.70762828970 -0.825829502127 -1449.74449529941 -0.036867009704 -1450.12627773563 -0.381782436226 -1450.18795695736 -0.061679221723 -1450.22981132596 -0.041854368608 -1450.23853720591 -0.008725879945 -1450.24057711883 -0.002039912925 -1450.24089250982 -0.000315390982 -1450.24091890161 -0.000026391800 -1450.24092550723 -0.000006605616 -1450.24109650945 -0.000171002220 -1450.24110166816 -0.000005158710 -1450.24109827866 0.000003389503 -1450.24110203009 -0.000003751429 -1450.24110216935 -0.000000139266 -1450.24110217331 -0.000000003960 -1450.24110217412 -0.000000000806 -1450.24110217419 -0.000000000067 -1450.24110217420 -0.000000000017 -1450.24110217 21 1.444212790299e+03 -7.369739243655e+03 2.491732513040e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 237754 IEndB= 237754 NGot= 402653184 MDV= 402504163 LenX= 402504163 LenY= 402431898 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652532 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 710000000 NMat= 117 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= 117 NMatS0= 117 NMatT0= 0 NMatD0= 117 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.57D-14 1.00D-09 XBig12= 5.73D+02 1.09D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.57D-14 1.00D-09 XBig12= 2.64D+02 3.93D+00. 114 vectors produced by pass 2 Test12= 1.57D-14 1.00D-09 XBig12= 9.22D-01 1.44D-01. 114 vectors produced by pass 3 Test12= 1.57D-14 1.00D-09 XBig12= 5.65D-04 2.21D-03. 100 vectors produced by pass 4 Test12= 1.57D-14 1.00D-09 XBig12= 1.42D-07 3.06D-05. 18 vectors produced by pass 5 Test12= 1.57D-14 1.00D-09 XBig12= 1.06D-11 2.51D-07. 3 vectors produced by pass 6 Test12= 1.57D-14 1.00D-09 XBig12= 3.35D-15 7.51D-09. InvSVY: IOpt=1 It= 1 EMax= 4.62D-14 Solved reduced A of dimension 577 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 225.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 312.988 -20.500 183.654 4.360 -8.430 178.942 505.793 -38.186 347.649 14.463 -27.536 446.278 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5079.700S 2017-11-23T13:33:33.000+01:00 -88.31822 -24.30232 -18.77544 -18.77521 -18.76212 -14.07253 -14.03859 -10.02467 -10.02188 -9.99475 -9.97303 -9.96040 -9.95212 -9.94558 -9.94173 -9.93915 -9.93081 -9.92801 -9.91921 -9.91881 -9.91861 -9.91786 -9.91763 -7.90893 -5.92856 -5.92749 -5.92602 -1.13156 -0.98929 -0.97690 -0.90281 -0.89330 -0.82777 -0.82461 -0.79506 -0.76547 -0.72236 -0.71818 -0.68917 -0.68723 -0.67105 -0.65110 -0.60204 -0.59294 -0.57644 -0.55947 -0.54397 -0.53427 -0.50516 -0.48739 -0.48490 -0.47673 -0.46678 -0.46508 -0.45773 -0.44914 -0.43048 -0.42547 -0.42205 -0.41362 -0.41174 -0.40764 -0.40094 -0.39859 -0.38545 -0.37970 -0.37262 -0.36583 -0.36172 -0.35438 -0.34829 -0.34141 -0.33598 -0.32721 -0.31047 -0.30324 -0.29472 -0.28146 -0.26135 -0.25933 -0.25127 -0.25011 -0.24375 -0.23940 -0.23640 -0.22386 -0.22074 -0.09721 -0.09003 -0.06982 -0.05658 -0.05061 -0.04397 -0.01934 -0.01467 0.00139 0.02214 0.04950 0.05634 0.06940 0.07479 0.07883 0.08262 0.09204 0.10148 0.11157 0.11704 0.12094 0.12397 0.12912 0.13219 0.13840 0.14322 0.14602 0.15347 0.16097 0.17159 0.17414 0.19021 0.19719 0.20007 0.20532 0.20862 0.22545 0.23160 0.23957 0.25023 0.25432 0.26097 0.27257 0.27476 0.28295 0.28514 0.29226 0.29927 0.30517 0.31197 0.31951 0.32014 0.33097 0.33461 0.33966 0.34598 0.34783 0.34974 0.35310 0.36051 0.36478 0.37253 0.37666 0.37928 0.38584 0.39010 0.39257 0.40024 0.40831 0.41730 0.42086 0.42397 0.42872 0.43369 0.43970 0.44893 0.45282 0.46836 0.47738 0.48443 0.49756 0.49923 0.51698 0.51870 0.53293 0.53576 0.54473 0.55085 0.56381 0.57172 0.57504 0.58584 0.59186 0.60586 0.61398 0.62894 0.63844 0.65710 0.66646 0.67935 0.68864 0.69491 0.70937 0.72178 0.74426 0.76383 0.78085 0.78604 0.79158 0.79897 0.82121 0.82709 0.85696 0.86693 0.87983 0.88339 0.89425 0.90347 0.91407 0.92377 0.92748 0.94110 0.94619 0.95480 0.96457 0.98034 1.00191 1.00943 1.01073 1.03337 1.04086 1.05127 1.07360 1.08653 1.10895 1.11798 1.13115 1.14125 1.17166 1.21015 1.23698 1.25110 1.28568 1.30215 1.30893 1.34782 1.40223 1.41377 1.43067 1.49135 1.51008 1.52962 1.68484 1.92316 5.02859 5.04506 5.09023 7.34718 22.23973 22.31436 22.42221 22.50178 22.51824 22.54359 22.55398 22.56697 22.59867 22.60971 22.64500 22.66725 22.67769 22.68960 22.74351 22.76894 31.37288 31.51244 41.42508 41.43110 41.54083 52.96840 191.58747 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 S F O O O N 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 0.949441 -0.195901 -0.228145 -0.533246 -0.537465 -0.255474 -0.718633 -0.283983 -0.428638 -0.549004 0.175515 0.474482 0.309798 -0.437313 -0.373344 0.236291 -0.291391 -0.035727 -0.362257 -0.250016 -0.222088 -0.234905 -0.243604 0.239014 0.263366 0.259369 0.256207 0.272522 0.231827 0.239702 0.312624 0.311784 0.284469 0.229104 0.228999 0.232702 0.337602 0.336315 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 23 S F O O O N N C C C C C C C C C C C C C C C C 0.949441 -0.195901 -0.228145 -0.533246 -0.537465 -0.255474 -0.044716 -0.044969 0.094097 -0.020274 0.175515 0.474482 0.309798 -0.205486 -0.133641 0.236291 0.021232 -0.035727 -0.050473 0.034452 0.007016 -0.005906 -0.010902 0.00000 2.28240164e+00 1.18921750e+00 7.94501009e-01 3.12988352e+02 -2.05003136e+01 1.83653620e+02 4.35999623e+00 -8.43043786e+00 1.78942413e+02 -7.7065 -2.3223 -0.0016 -0.0011 0.0006 5.2425 15.8007 20.8232 21.9102 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.7656 20.7868 21.8208 36.7526 59.0289 69.4194 94.7686 106.8742 127.0657 150.2630 172.7337 177.4309 206.0306 224.8855 239.0365 260.3085 272.7330 286.3739 303.9385 311.0551 332.0897 379.3872 391.6687 402.7110 439.9856 453.3294 462.1732 474.7811 520.1391 531.3463 544.4437 570.3464 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