Gaussian 09 GINC-KIMIK2068 CBGUSER 000178213 EM64L-G09RevD.01 14-Sep-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 305.2395031999998 0 1 AuxInfo=1/0/N:21,22,11,12,9,10,19,16,7,8,17,15,18,20,13,14,2,6,3,4,5,1/E:(3,4)(5,6)(9,10)(15,16)(19,20)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1/rA:38SFO1O1ONC3C3CCCCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s9;s10s11;s3s6s7;s4s6s8;s6;s15;s2s15;s5s16;s17;s1s18s19;s5;s1;s9;s9;s10;s10;s11;s11;s12;s12;s16;s19;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30784.inp" -scrdir="/scratch/" chk=000178213.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 000178213 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 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 31.9720718 18.9984033 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 0 1 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 2 3 4 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 15 15 16 16 17 18 19 19 21 21 21 22 22 22 20 22 17 13 14 18 21 13 14 15 8 9 13 10 14 11 23 24 12 25 26 12 27 28 29 30 16 17 18 31 19 20 20 32 33 34 35 36 37 38 1.7874 1.814 1.3407 1.2199 1.2199 1.3636 1.4257 1.3846 1.3846 1.4325 1.3315 1.4851 1.4684 1.4852 1.4684 1.5377 1.0956 1.0963 1.5378 1.0954 1.0964 1.5356 1.0978 1.0959 1.0978 1.096 1.3971 1.3972 1.3949 1.0863 1.3949 1.395 1.3949 1.087 1.0944 1.0946 1.0934 1.0933 1.0934 1.0929 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 18 13 13 14 8 8 9 7 7 10 7 7 7 11 11 23 8 8 8 12 12 25 9 9 9 12 12 27 10 10 10 11 11 29 3 3 6 4 4 6 6 6 16 15 15 18 2 2 15 5 5 16 17 17 20 1 1 18 5 5 5 33 33 34 1 1 1 36 36 37 1 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 22 21 14 15 15 9 13 13 10 14 14 11 23 24 23 24 24 12 25 26 25 26 26 12 27 28 27 28 28 11 29 30 29 30 30 6 7 7 6 8 8 16 17 17 18 31 31 15 19 19 16 20 20 20 32 32 18 19 19 33 34 35 34 35 35 36 37 38 37 38 38 101.5716 116.982 110.0808 124.9553 124.9638 124.7863 108.6203 126.5725 124.7977 108.6276 126.5545 111.1116 110.6923 108.8908 109.1825 109.4811 107.4016 111.1109 110.6928 108.8867 109.1927 109.4726 107.404 112.2117 109.3058 109.5191 108.9211 109.9413 106.7887 112.2324 109.3003 109.5169 108.9153 109.941 106.7803 131.5544 122.0777 106.3327 131.5578 122.081 106.328 120.0616 120.2673 119.671 120.163 121.3993 118.4138 120.3685 119.4624 120.169 118.4318 121.5621 120.0061 119.9981 118.5288 121.4712 121.3383 118.6688 119.9928 111.4348 110.0946 108.2409 109.8216 108.6056 108.5714 109.0747 110.3755 110.8623 108.5943 108.4074 109.471 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 22 22 20 20 20 21 21 18 18 18 14 14 15 15 13 13 15 15 13 13 14 14 9 9 13 13 8 8 8 13 13 13 8 8 9 9 7 7 7 14 14 14 7 7 10 10 7 7 7 23 23 23 24 24 24 8 8 8 25 25 25 26 26 26 9 9 9 27 27 27 28 28 28 6 6 17 17 6 6 16 16 15 15 31 31 2 2 15 15 5 5 16 16 17 17 32 32 1 1 1 1 1 5 5 5 5 5 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 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 22 22 22 18 18 21 21 21 13 13 13 13 14 14 14 14 15 15 15 15 8 8 8 8 9 9 9 9 9 9 13 13 13 13 10 10 10 10 10 10 14 14 14 14 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 18 19 36 37 38 16 20 33 34 35 3 7 3 7 4 8 4 8 16 17 16 17 10 14 10 14 11 23 24 11 23 24 3 6 3 6 12 25 26 12 25 26 4 6 4 6 12 27 28 12 27 28 12 27 28 11 29 30 11 29 30 11 29 30 10 29 30 10 29 30 10 29 30 18 31 18 31 2 19 2 19 5 20 5 20 20 32 20 32 1 19 1 19 1 18 1 18 -119.8821 59.998 174.1574 54.9261 -66.5454 89.9813 -89.9997 53.8478 -68.2611 173.2071 177.4657 -0.3501 -2.5219 179.6623 177.6167 -0.2657 -2.3957 179.7218 -29.9879 149.8724 150.0263 -30.1134 2.0556 -179.4876 -179.5198 -1.063 12.6538 134.1434 -108.0076 -165.4871 -43.9976 73.8515 -177.1717 0.8994 1.2172 179.2883 12.5618 134.0641 -108.0861 -165.6177 -44.1153 73.7345 -177.2815 0.8485 1.1409 179.2709 -41.4124 79.5295 -163.7976 -163.7809 -42.8389 73.834 78.9001 -160.1579 -43.485 -41.3317 79.6126 -163.729 -163.7072 -42.7629 73.8955 78.9698 -160.0859 -43.4275 57.5348 -63.631 179.6913 -63.6285 175.2057 58.528 179.6802 58.5144 -58.1634 179.8681 -1.9384 0.007 178.2005 0.0292 -179.859 179.89 0.0018 -179.9967 -0.0154 1.7564 -178.2622 -179.8915 -0.393 -0.0023 179.4962 -0.1259 179.9956 179.8933 0.0148 -179.8877 -0.006 0.6288 -179.4895 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 218 228 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= 14196 NPrTT= 72140 LenC2= 11876 LenP2D= 37199. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 2.71D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 218 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00338 0.00447 0.00537 0.00657 0.01112 0.01281 0.01377 0.01397 0.01504 0.01621 0.01654 0.01814 0.01903 0.01995 0.02057 0.02145 0.02152 0.02172 0.02229 0.02559 0.02765 0.02891 0.02947 0.03648 0.04138 0.04357 0.04462 0.04840 0.05236 0.05785 0.05927 0.07496 0.08156 0.08174 0.09088 0.09169 0.09202 0.09828 0.10132 0.10614 0.10724 0.11299 0.12201 0.14353 0.15098 0.15981 0.15997 0.16028 0.16065 0.16111 0.16628 0.18618 0.19528 0.20170 0.22269 0.22752 0.24024 0.24274 0.24373 0.24743 0.24951 0.25010 0.25026 0.25098 0.25447 0.25607 0.26752 0.27757 0.28020 0.28148 0.28544 0.31618 0.33124 0.33513 0.33921 0.33933 0.33982 0.34009 0.34034 0.34099 0.34132 0.34139 0.34169 0.34194 0.34308 0.34401 0.34448 0.34537 0.34726 0.35160 0.35289 0.35796 0.36255 0.40639 0.41991 0.42390 0.43514 0.44439 0.46161 0.46911 0.47874 0.48812 0.52262 0.53913 0.54907 0.56793 0.92082 0.95427 RFO step: Lambda=-1.30737687D-07. 1 2 0.00087980 0.00000053 0.00000038 0.00000024 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 A70 A71 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 3.47106 3.58090 2.65311 2.36987 2.36417 2.67247 2.80218 2.71559 2.72096 2.69210 2.58309 2.83798 2.83716 2.83628 2.83836 2.93508 2.09103 2.09653 2.93396 2.09100 2.09643 2.93421 2.09385 2.08883 2.09398 2.08877 2.66970 2.67219 2.66483 2.06542 2.64891 2.69025 2.67233 2.06563 2.08912 2.09087 2.07964 2.08091 2.07645 2.07831 1.74917 1.99214 1.91441 2.18527 2.18350 2.17878 1.90446 2.19994 2.17984 1.90554 2.19748 1.91754 1.92400 1.90893 1.94115 1.92879 1.84209 1.91761 1.92351 1.90701 1.94395 1.92865 1.84167 1.95435 1.90465 1.91311 1.90259 1.91982 1.86717 1.95264 1.90552 1.91385 1.90348 1.91914 1.86714 2.19004 2.24193 1.85122 2.19013 2.24380 1.84858 2.11801 2.10887 2.05618 2.10803 2.10002 2.07506 2.07749 2.07063 2.13506 2.05943 2.11981 2.10254 2.08591 2.08920 2.10808 2.13580 2.07037 2.07651 1.92904 1.92272 1.84043 1.92611 1.92335 1.92056 1.84794 1.90000 1.91054 1.93586 1.92620 1.94072 -1.03362 2.14255 3.05820 0.97598 -1.14868 1.76192 -1.43651 1.07403 -1.05916 -3.13085 -3.11657 0.02631 0.02140 -3.11891 3.07260 -0.03239 -0.06537 3.11283 -0.94275 2.18159 2.19467 -0.96418 0.02071 3.13625 -3.12625 -0.01071 0.23888 2.38415 -1.88110 -2.89644 -0.75117 1.26677 3.13371 -0.00922 -0.01333 3.12693 0.24406 2.39256 -1.87458 -2.86716 -0.71866 1.29739 -3.07692 0.02656 0.03830 -3.14141 -0.75913 1.34889 -2.89477 -2.89426 -0.78624 1.25329 1.34892 -2.82625 -0.78672 -0.76339 1.34524 -2.89753 -2.89982 -0.79119 1.24922 1.34223 -2.83232 -0.79191 1.06799 -1.04183 -3.08408 -1.04122 3.13215 1.08989 -3.08339 1.08999 -0.95227 3.13371 0.00461 0.00887 -3.12023 -0.04295 3.10191 3.08198 -0.05635 3.12852 0.04318 -0.02539 -3.11072 -3.08778 0.05458 0.05056 -3.09026 0.04382 -3.13247 3.12718 -0.04911 3.11134 0.00313 -0.03103 -3.13924 0.00003 0.00000 -0.00001 0.00005 0.00004 -0.00002 0.00004 -0.00004 0.00004 0.00004 0.00002 -0.00001 0.00004 0.00001 0.00002 0.00001 0.00000 0.00000 0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00003 0.00001 0.00005 0.00000 0.00000 0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00006 0.00001 0.00006 -0.00007 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 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 0.00000 -0.00002 0.00002 0.00000 0.00004 -0.00004 0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00002 0.00001 -0.00002 -0.00001 0.00002 0.00000 0.00000 -0.00001 0.00002 0.00000 -0.00003 -0.00003 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00002 0.00000 0.00003 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00002 0.00002 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00007 0.00007 0.00002 0.00004 0.00002 0.00006 0.00004 0.00008 0.00004 0.00005 0.00002 -0.00001 0.00003 0.00001 0.00005 0.00002 0.00001 0.00001 0.00002 0.00000 0.00001 0.00003 0.00001 0.00001 0.00001 0.00001 0.00005 0.00003 0.00000 -0.00001 0.00000 -0.00003 0.00004 0.00000 0.00005 -0.00001 0.00000 0.00001 -0.00003 0.00004 0.00009 -0.00016 -0.00005 0.00008 -0.00003 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00004 0.00004 -0.00001 -0.00002 -0.00001 0.00002 0.00004 -0.00003 0.00000 0.00004 0.00000 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-0.00001 -0.00001 0.00003 -0.00002 -0.00006 0.00005 0.00000 -0.00015 -0.00001 0.00004 -0.00003 0.00011 0.00006 -0.00008 0.00001 -0.00010 -0.00007 -0.00001 0.00023 0.00003 0.00027 -0.00164 -0.00152 -0.00174 -0.00083 -0.00066 0.00076 0.00090 0.00082 0.00015 -0.00021 0.00056 0.00020 0.00107 -0.00013 0.00066 -0.00055 -0.00053 -0.00037 -0.00005 0.00011 -0.00023 -0.00042 -0.00041 -0.00060 -0.00021 -0.00028 -0.00031 0.00000 -0.00007 -0.00010 0.00014 0.00051 -0.00004 0.00033 0.00049 0.00053 0.00062 0.00072 0.00076 0.00085 -0.00078 0.00047 -0.00098 0.00027 0.00031 0.00031 0.00030 0.00036 0.00037 0.00036 0.00039 0.00040 0.00038 -0.00034 -0.00030 -0.00028 -0.00037 -0.00034 -0.00032 -0.00041 -0.00038 -0.00035 -0.00002 -0.00005 -0.00008 -0.00005 -0.00009 -0.00011 0.00000 -0.00004 -0.00006 0.00029 -0.00002 0.00014 -0.00018 0.00006 -0.00018 0.00021 -0.00003 0.00004 -0.00012 0.00036 0.00019 -0.00034 -0.00031 -0.00010 -0.00007 0.00006 -0.00018 0.00024 0.00000 -0.00012 0.00011 -0.00015 0.00008 0.00019 0.00006 0.00001 0.00008 0.00006 -0.00001 0.00019 -0.00009 0.00015 0.00014 0.00005 -0.00003 0.00016 0.00002 0.00008 0.00007 0.00002 0.00002 0.00006 -0.00002 0.00004 0.00003 0.00003 0.00002 0.00002 0.00002 -0.00008 0.00011 0.00012 0.00001 -0.00003 0.00003 0.00004 0.00004 0.00000 0.00008 -0.00004 0.00004 0.00004 0.00001 0.00007 -0.00012 -0.00001 0.00030 -0.00029 0.00007 0.00002 -0.00010 -0.00001 -0.00007 0.00008 0.00002 -0.00004 0.00005 -0.00008 0.00009 -0.00004 -0.00010 0.00004 0.00003 0.00009 -0.00011 0.00005 0.00011 0.00001 -0.00004 -0.00005 0.00000 -0.00003 -0.00003 0.00003 -0.00002 0.00003 -0.00001 0.00001 0.00010 -0.00012 0.00001 -0.00003 0.00005 0.00003 0.00015 -0.00014 -0.00001 -0.00004 0.00013 -0.00009 0.00005 -0.00006 0.00001 0.00011 -0.00018 0.00008 0.00006 -0.00001 -0.00005 -0.00016 0.00025 -0.00011 -0.00015 -0.00001 -0.00005 -0.00011 0.00027 0.00004 0.00009 -0.00020 0.00008 -0.00020 -0.00004 0.00027 -0.00078 -0.00028 -0.00009 0.00021 -0.00004 -0.00190 -0.00166 0.00001 0.00025 0.00023 0.00034 -0.00018 0.00043 -0.00009 0.00098 -0.00030 0.00089 -0.00039 0.00008 0.00018 0.00018 0.00028 -0.00021 -0.00056 -0.00050 -0.00084 -0.00035 -0.00047 -0.00051 -0.00002 -0.00013 -0.00018 0.00010 0.00065 -0.00018 0.00036 0.00058 0.00065 0.00076 0.00099 0.00106 0.00117 -0.00061 0.00072 -0.00097 0.00037 0.00045 0.00046 0.00040 0.00054 0.00055 0.00050 0.00058 0.00059 0.00054 -0.00040 -0.00036 -0.00035 -0.00044 -0.00041 -0.00039 -0.00049 -0.00045 -0.00044 -0.00007 -0.00010 -0.00012 -0.00011 -0.00014 -0.00016 -0.00004 -0.00008 -0.00009 0.00011 -0.00008 0.00002 -0.00018 -0.00007 -0.00017 0.00003 -0.00007 0.00030 0.00007 0.00050 0.00026 -0.00007 -0.00011 0.00003 -0.00001 0.00014 -0.00035 0.00039 -0.00010 -0.00043 0.00005 -0.00039 0.00009 3.47124 3.58095 2.65311 2.36994 2.36423 2.67247 2.80237 2.71550 2.72111 2.69224 2.58314 2.83795 2.83732 2.83631 2.83844 2.93515 2.09105 2.09654 2.93401 2.09098 2.09647 2.93425 2.09387 2.08885 2.09400 2.08879 2.66963 2.67230 2.66494 2.06542 2.64888 2.69028 2.67236 2.06567 2.08912 2.09094 2.07960 2.08095 2.07649 2.07832 1.74923 1.99203 1.91440 2.18557 2.18321 2.17885 1.90448 2.19984 2.17982 1.90547 2.19756 1.91756 1.92396 1.90898 1.94107 1.92888 1.84205 1.91751 1.92355 1.90705 1.94404 1.92854 1.84171 1.95445 1.90465 1.91307 1.90254 1.91982 1.86714 1.95261 1.90555 1.91383 1.90351 1.91913 1.86714 2.19015 2.24181 1.85123 2.19010 2.24385 1.84862 2.11816 2.10874 2.05617 2.10800 2.10015 2.07497 2.07755 2.07057 2.13506 2.05954 2.11963 2.10262 2.08597 2.08919 2.10803 2.13564 2.07062 2.07640 1.92890 1.92271 1.84038 1.92601 1.92362 1.92060 1.84804 1.89979 1.91062 1.93566 1.92617 1.94099 -1.03440 2.14227 3.05811 0.97619 -1.14872 1.76002 -1.43817 1.07404 -1.05890 -3.13062 -3.11622 0.02613 0.02183 -3.11900 3.07358 -0.03269 -0.06448 3.11244 -0.94267 2.18176 2.19485 -0.96390 0.02050 3.13569 -3.12675 -0.01155 0.23854 2.38369 -1.88161 -2.89646 -0.75130 1.26659 3.13382 -0.00857 -0.01351 3.12729 0.24464 2.39322 -1.87382 -2.86617 -0.71759 1.29855 -3.07753 0.02728 0.03733 -3.14104 -0.75868 1.34934 -2.89437 -2.89372 -0.78569 1.25378 1.34950 -2.82566 -0.78619 -0.76379 1.34488 -2.89788 -2.90026 -0.79160 1.24883 1.34174 -2.83278 -0.79235 1.06792 -1.04193 -3.08420 -1.04133 3.13201 1.08973 -3.08343 1.08991 -0.95236 3.13382 0.00452 0.00889 -3.12041 -0.04302 3.10174 3.08201 -0.05642 3.12882 0.04325 -0.02489 -3.11046 -3.08785 0.05448 0.05059 -3.09027 0.04396 -3.13282 3.12757 -0.04921 3.11091 0.00318 -0.03142 -3.13915 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000065 0.000015 0.003623 0.000880 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.759784e-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 2 3 4 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 15 15 16 16 17 18 19 19 21 21 21 22 22 22 20 22 17 13 14 18 21 13 14 15 8 9 13 10 14 11 23 24 12 25 26 12 27 28 29 30 16 17 18 31 19 20 20 32 33 34 35 36 37 38 1.8368 1.8949 1.404 1.2541 1.2511 1.4142 1.4828 1.437 1.4399 1.4246 1.3669 1.5018 1.5014 1.5009 1.502 1.5532 1.1065 1.1094 1.5526 1.1065 1.1094 1.5527 1.108 1.1054 1.1081 1.1053 1.4127 1.4141 1.4102 1.093 1.4017 1.4236 1.4141 1.0931 1.1055 1.1064 1.1005 1.1012 1.0988 1.0998 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 20 18 13 13 14 8 8 9 7 7 10 7 7 7 11 11 23 8 8 8 12 12 25 9 9 9 12 12 27 10 10 10 11 11 29 3 3 6 4 4 6 6 6 16 15 15 18 2 2 15 5 5 16 17 17 20 1 1 18 5 5 5 33 33 34 1 1 1 36 36 37 1 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 22 21 14 15 15 9 13 13 10 14 14 11 23 24 23 24 24 12 25 26 25 26 26 12 27 28 27 28 28 11 29 30 29 30 30 6 7 7 6 8 8 16 17 17 18 31 31 15 19 19 16 20 20 20 32 32 18 19 19 33 34 35 34 35 35 36 37 38 37 38 38 100.22 114.1414 109.6879 125.2067 125.1051 124.8347 109.1174 126.0471 124.8954 109.1795 125.9065 109.8671 110.2373 109.3735 111.22 110.5114 105.5439 109.8708 110.209 109.2638 111.3803 110.5038 105.5196 111.9757 109.1284 109.6131 109.0105 109.9976 106.981 111.8783 109.1783 109.6555 109.0616 109.9586 106.9791 125.4802 128.4529 106.0669 125.4852 128.5604 105.916 121.3531 120.8295 117.8103 120.7814 120.3225 118.8924 119.0317 118.6384 122.3297 117.9965 121.4561 120.4664 119.5137 119.7024 120.784 122.3723 118.6236 118.9751 110.5261 110.1637 105.4488 110.3581 110.2 110.04 105.8794 108.8617 109.4659 110.9166 110.3634 111.1952 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 22 22 20 20 20 21 21 18 18 18 14 14 15 15 13 13 15 15 13 13 14 14 9 9 13 13 8 8 8 13 13 13 8 8 9 9 7 7 7 14 14 14 7 7 10 10 7 7 7 23 23 23 24 24 24 8 8 8 25 25 25 26 26 26 9 9 9 27 27 27 28 28 28 6 6 17 17 6 6 16 16 15 15 31 31 2 2 15 15 5 5 16 16 17 17 32 1 1 1 1 1 5 5 5 5 5 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 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 20 20 22 22 22 18 18 21 21 21 13 13 13 13 14 14 14 14 15 15 15 15 8 8 8 8 9 9 9 9 9 9 13 13 13 13 10 10 10 10 10 10 14 14 14 14 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 18 19 36 37 38 16 20 33 34 35 3 7 3 7 4 8 4 8 16 17 16 17 10 14 10 14 11 23 24 11 23 24 3 6 3 6 12 25 26 12 25 26 4 6 4 6 12 27 28 12 27 28 12 27 28 11 29 30 11 29 30 11 29 30 10 29 30 10 29 30 10 29 30 18 31 18 31 2 19 2 19 5 20 5 20 20 32 20 32 1 19 1 19 1 18 1 -59.2218 122.7593 175.2219 55.9195 -65.8143 100.9508 -82.3061 61.5373 -60.6852 -179.3847 -178.566 1.5075 1.2261 -178.7004 176.0471 -1.8559 -3.7453 178.3518 -54.0155 124.9956 125.7453 -55.2436 1.1864 179.6941 -179.121 -0.6134 13.6871 136.6019 -107.779 -165.9537 -43.0389 72.5803 179.5485 -0.528 -0.7636 179.1599 13.9835 137.0837 -107.4055 -164.2763 -41.176 74.3347 -176.2944 1.5219 2.1945 -179.9893 -43.4949 77.2856 -165.8582 -165.8288 -45.0483 71.808 77.2873 -161.9322 -45.076 -43.7388 77.0768 -166.0163 -166.1476 -45.332 71.5749 76.9043 -162.2801 -45.3732 61.1911 -59.6923 -176.7049 -59.6577 179.4589 62.4463 -176.6651 62.4516 -54.5611 179.5482 0.2639 0.5082 -178.776 -2.4608 177.7262 176.5844 -3.2286 179.251 2.4743 -1.4547 -178.2314 -176.9167 3.1273 2.897 -177.059 2.5105 -179.4773 179.174 -2.8138 178.2667 0.1794 -1.7778 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 305.2395031999998 AuxInfo=1/0/N:21,22,11,12,9,10,19,16,7,8,17,15,18,20,13,14,2,6,3,4,5,1/E:(3,4)(5,6)(9,10)(15,16)(19,20)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1/rA:38SFO1O1ONC3C3CCCCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s9;s10s11;s3s6s7;s4s6s8;s6;s15;s2s15;s5s16;s17;s1s18s19;s5;s1;s9;s9;s10;s10;s11;s11;s12;s12;s16;s19;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.103525 0.000000 6.932396 4.941959 0.000000 6.915782 2.353335 4.641781 0.000000 3.060080 5.493553 4.851333 6.538760 0.000000 6.013941 2.798208 2.376105 2.376257 4.820928 0.000000 8.227774 4.718738 2.355155 3.424285 6.625209 2.283997 0.000000 8.223616 4.093747 3.424097 2.355230 7.035413 2.283955 1.331518 0.000000 9.543022 6.163738 3.005409 4.804118 7.695562 3.725487 1.485116 2.496970 0.000000 9.534877 5.057180 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5.503696 6.675233 5.888423 7.917976 7.249871 8.176355 9.949950 10.501570 4.402581 4.477821 1.764084 0.000000 10.932165 6.435252 4.929094 5.394977 9.657377 4.971291 2.885908 3.108529 2.183557 2.803452 1.108015 2.181621 4.222705 4.491745 6.335599 7.310659 6.974707 8.642866 8.362982 9.126087 10.198058 11.703219 2.449790 3.091420 3.861221 2.776717 0.000000 11.832209 7.753655 5.350460 6.348883 10.128711 5.778197 3.443603 3.904301 2.187864 3.526928 1.105360 2.192408 4.816989 5.388510 7.175405 7.908702 8.062676 9.300105 9.435328 10.004988 10.650428 12.435211 2.623326 2.446542 4.371999 3.924223 1.779019 0.000000 10.963264 7.117067 5.366193 4.890265 9.212200 4.968835 3.108731 2.883770 2.806791 2.183734 2.182338 1.108086 4.480178 4.208505 6.343058 7.020899 7.296804 8.412052 8.634514 9.143019 10.039312 11.233720 3.864137 2.785140 2.454208 3.092050 3.092989 2.534882 0.000000 11.812284 7.383397 6.349506 5.344748 10.421786 5.778085 3.905353 3.443023 3.528194 2.187863 2.191885 1.105330 5.387729 4.814662 7.175723 8.096162 7.879945 9.460687 9.264065 9.993460 11.237000 12.239310 4.370287 3.928592 2.624054 2.448138 2.533440 2.496767 1.779030 0.000000 5.024960 4.600178 2.895383 4.498713 2.618564 2.719539 4.319083 4.708376 5.438447 6.115713 6.749945 6.816464 3.029813 3.896122 2.179348 1.092971 3.420632 2.161603 3.917193 3.441606 3.449102 5.269356 5.693493 5.379763 6.297389 6.784165 7.188251 7.543964 6.637834 7.893982 0.000000 2.932099 2.632146 6.079183 4.944931 4.653793 4.629755 6.850795 6.574859 8.253755 7.735538 9.103627 9.049616 5.779061 5.204208 3.447159 3.917118 2.162898 3.444526 1.093083 2.185603 5.309439 4.221041 8.352182 8.811784 7.876127 7.717020 8.960267 10.159870 9.393324 9.874292 5.009965 0.000000 2.926928 6.308342 5.951219 7.759756 2.137895 6.133172 8.014872 8.453208 9.069206 9.923439 10.454312 10.747215 6.525290 7.415338 4.899713 3.855729 5.023873 2.731448 4.273413 3.040557 1.105515 3.696684 8.961620 9.138234 10.176915 10.352969 10.657483 11.256624 10.723718 11.808406 4.207620 4.909234 0.000000 4.332839 6.252356 4.608389 7.286983 2.134044 5.321943 6.846036 7.493921 7.728545 8.978162 9.195937 9.595206 5.376094 6.697737 4.382193 3.216067 4.975446 2.719958 4.720670 3.678109 1.106440 4.936718 7.592503 7.670352 9.308760 9.520741 9.499964 9.899374 9.494152 10.686474 3.149561 5.602848 1.815883 0.000000 4.225753 7.398645 6.199636 8.255802 2.068651 6.593483 8.266658 8.778338 9.214125 10.219012 10.656617 10.895269 6.837195 7.854259 5.530140 4.208203 6.027585 3.327375 5.489651 4.166322 1.100497 4.242491 9.193941 9.065148 10.396843 10.816805 11.035846 11.364270 10.689297 11.985143 4.125330 6.283102 1.809267 1.808261 0.000000 2.438276 7.224455 8.764202 8.316985 4.007952 7.820347 10.095540 9.988777 11.446730 11.228243 12.573970 12.388691 8.811223 8.596775 6.449156 5.677198 6.087954 4.354221 4.881219 3.816594 4.535231 1.101168 11.650730 11.578471 11.109999 11.582509 12.779892 13.519428 12.331995 13.339238 6.288209 5.002852 4.145432 5.588666 4.660207 0.000000 2.478791 6.474207 7.300457 7.186345 2.405829 6.480449 8.654197 8.632296 9.954031 9.903643 11.131272 10.955968 7.373940 7.325252 5.185311 4.200568 5.178428 2.967857 4.247655 2.979663 3.276100 1.098809 10.200864 9.988041 9.796839 10.377987 11.437675 12.027706 10.812379 11.943963 4.646748 4.754688 3.295229 4.285214 3.418256 1.812152 0.000000 2.487828 5.994610 7.928461 6.741212 3.751560 6.598411 8.892041 8.607507 10.310549 9.744903 11.310330 10.976534 7.746225 7.168851 5.309169 4.746287 4.929623 3.664056 3.883691 3.082411 4.775512 1.099792 10.636024 10.485012 9.537044 10.084120 11.520904 12.289186 10.929990 11.876186 5.434017 4.066941 4.617212 5.683422 5.131225 1.806916 1.814043 0.000000 0.6419352 0.1221319 0.1109278 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= 246 246 247 248 248 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 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= 14196 NPrTT= 72140 LenC2= 11779 LenP2D= 36847. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 3.30D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 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= 245 246 247 248 248 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1395.83279212155 -1395.69300769579 0.139784425768 -1396.14368826927 -0.450680573485 -1396.20935212490 -0.065663855624 -1396.26366707046 -0.054314945561 -1396.26551743394 -0.001850363486 -1396.26602318443 -0.000505750489 -1396.26611753661 -0.000094352181 -1396.26613382759 -0.000016290974 -1396.26633750316 -0.000203675576 -1396.26634538017 -0.000007877006 -1396.26634133085 0.000004049320 -1396.26634613881 -0.000004807961 -1396.26634630891 -0.000000170098 -1396.26634631261 -0.000000003697 -1396.26634631318 -0.000000000575 -1396.26634631320 -0.000000000024 -1396.26634631316 0.000000000045 -1396.26634631 18 1.392326604677e+03 -7.142210166447e+03 2.422595569529e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 224546 IEndB= 224546 NGot= 402653184 MDV= 402513139 LenX= 402513139 LenY= 402445098 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. -8.72134217e-01 -1.99895524e-01 3.50398621e-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 16 9 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 0.023290718 -0.024554577 -0.017900554 -0.010817727 0.033638863 -0.026579148 0.035045203 -0.050774189 -0.009610876 0.016894445 0.046487733 0.018758335 0.014284788 -0.007115372 0.031806912 0.060702542 0.003673744 -0.002109539 -0.017582086 -0.015784411 -0.003139566 -0.019237352 0.013357070 0.002691111 -0.002735573 -0.003010287 -0.001027128 -0.002967590 0.002041260 0.001506515 -0.001014639 0.002512132 -0.000743028 -0.000743718 -0.002553809 0.000789993 -0.041199834 0.005521104 0.000935270 -0.041736095 -0.000881070 0.003147373 -0.021103632 -0.006056939 0.004016041 -0.004667924 -0.003694952 0.003652779 0.027885392 -0.020346083 0.008576536 -0.011521702 0.000203645 -0.007228656 -0.008253939 0.008298416 -0.000852979 0.006030220 0.013734856 -0.001726555 0.004039360 -0.013430281 -0.010022348 -0.001799474 0.017524540 0.013387829 0.003154815 -0.006949742 -0.002557920 0.000269954 -0.007302885 0.004926905 0.002677188 0.007359340 0.002303232 -0.000532487 0.007171824 -0.004867798 -0.000265525 0.001894248 -0.006475349 -0.004903397 -0.003748128 0.000822675 0.000306113 -0.001889317 0.006509175 -0.005275663 0.003183633 -0.000451829 -0.002517473 -0.002937722 -0.000140402 0.002186471 0.003547854 -0.002079405 0.003932311 0.003204066 -0.007863832 -0.007059583 -0.004753589 -0.005669553 0.003046687 -0.001718831 0.004448134 0.005649931 -0.001921591 -0.001675509 -0.001775149 -0.000127734 0.005170463 -0.001685579 0.006197183 -0.000727302 0.060702542 0.014422867 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1396.30878249075 -1396.30879203454 -0.000009543784 -1396.30879178691 0.000000247630 -1396.30879213004 -0.000000343135 -1396.30879214105 -0.000000011009 -1396.30879215161 -0.000000010557 -1396.30879215269 -0.000000001085 -1396.30879215271 -0.000000000016 -1396.30879215272 -0.000000000014 -1396.30879215 9 1.390512360047e+03 -7.071708008888e+03 2.388558601665e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 224546 IEndB= 224546 NGot= 402653184 MDV= 402513139 LenX= 402513139 LenY= 402445098 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.090471 -24.281187 -18.784775 -18.777820 -18.775921 -14.063704 -10.032527 -10.030289 -10.001269 -9.975455 -9.973342 -9.952931 -9.944282 -9.943650 -9.943179 -9.928875 -9.927152 -9.921187 -9.920368 -9.916428 -9.912253 -9.912124 -7.691237 -5.714847 -5.709810 -5.699836 -1.111313 -0.992812 -0.976085 -0.959992 -0.895627 -0.812060 -0.788580 -0.742735 -0.715927 -0.701489 -0.698204 -0.676350 -0.631829 -0.620426 -0.613830 -0.588332 -0.572548 -0.555879 -0.551645 -0.521257 -0.501726 -0.480184 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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 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 0.74104 1.22735 0.97787 1.00793 1.07523 0.86726 1.78976 1.81183 1.79353 0.21259 0.20914 0.21182 0.58470 0.86730 0.63494 0.36305 0.94076 0.49224 1.13099 0.86131 1.02691 0.91792 1.30775 1.29382 1.31439 0.43653 0.43712 0.45285 1.13255 0.85911 0.98023 0.85633 1.29172 1.08304 0.99128 0.38605 0.25240 0.34517 1.13256 0.85909 0.98196 0.85561 1.31127 1.05877 0.99351 0.40002 0.22960 0.34103 1.13232 0.85943 0.93873 0.92085 1.22974 1.06628 1.13269 0.37655 0.25567 0.39602 1.15917 0.83097 0.81661 0.75226 0.95990 0.98795 1.14687 0.14458 0.13707 0.43549 1.17438 0.81376 0.74930 0.50572 0.89147 0.92196 0.77212 -0.05921 -0.12053 0.20289 1.17438 0.81375 0.75000 0.50847 0.89691 0.91632 0.77051 -0.05426 -0.12118 0.19813 1.17423 0.81422 0.72290 0.64626 0.85361 0.90039 0.93357 0.07716 0.14440 0.22751 1.17423 0.81422 0.72286 0.64731 0.85445 0.90421 0.93011 0.08494 0.14102 0.22296 1.17430 0.81428 0.72183 0.63416 0.87646 0.88145 0.89589 0.14493 0.12274 0.15009 1.17429 0.81428 0.72185 0.63388 0.89047 0.87037 0.89308 0.17320 0.09884 0.14554 1.17457 0.81384 0.79292 0.26313 0.90667 0.83398 0.73729 0.14746 0.11557 0.15979 1.17456 0.81384 0.79334 0.25855 0.89676 0.84143 0.74047 0.15428 0.10618 0.15020 1.17427 0.81409 0.75502 0.32450 0.81510 0.91127 0.87965 -0.10985 0.01988 0.04789 1.17435 0.81395 0.75302 0.55508 0.91092 0.88197 0.83375 0.09762 0.20533 0.22117 1.17448 0.81383 0.77727 0.33216 0.87056 0.81328 0.81335 -0.00963 0.08803 0.11401 1.17442 0.81391 0.76498 0.33669 0.88279 0.82946 0.82297 -0.19821 0.00783 0.07497 1.17433 0.81405 0.74965 0.55751 0.89757 0.88678 0.85122 0.02122 0.20791 0.22799 1.17441 0.81394 0.73304 0.69918 0.84983 0.87152 0.85098 0.03097 0.17204 0.19766 1.17439 0.81430 0.74762 0.69441 0.93249 0.79264 0.89646 0.18479 0.11448 0.16944 1.17429 0.81436 0.72407 0.82544 0.93390 0.96647 0.78623 0.22188 0.25234 0.14136 0.50830 0.24135 0.50803 0.25562 0.50812 0.24069 0.50760 0.25308 0.51263 0.27301 0.51426 0.26783 0.51272 0.27466 0.51423 0.26710 0.50763 0.21266 0.50673 0.20932 0.50946 0.24939 0.51234 0.25810 0.51374 0.25471 0.50694 0.24340 0.50273 0.19233 0.50765 0.22383 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 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 0.191654 -0.179587 -0.177888 -0.163397 -0.308272 -0.370875 0.148147 0.146980 -0.494244 -0.496313 -0.416115 -0.415804 0.054778 0.070389 0.368184 -0.447181 0.212657 0.490191 -0.388235 -0.393561 -0.521010 -0.840332 0.250350 0.236355 0.251192 0.239325 0.214364 0.217906 0.212617 0.218670 0.279709 0.283946 0.241148 0.229565 0.231553 0.249666 0.304949 0.268520 0.00000 -8.96958725e-01 -7.55965979e-01 4.67617639e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.2798 -1.9215 1.1886 3.2097 -100.6001 -141.2539 -137.1939 -0.9867 2.3803 -1.4658 25.7492 -14.9046 -10.8446 -0.9867 2.3803 -1.4658 -158.2302 -57.9437 44.9106 -6.5266 -25.3472 48.1447 -42.9287 -9.9720 19.0902 9.7470 -9598.7671 -1628.1570 -614.3510 -152.8270 313.0469 -168.9476 21.2905 76.7547 60.0209 -1869.7171 -1880.3335 -368.3841 63.7497 33.5275 -20.5288 0 -1396.3087922 7.948E-9 2.857E-5 19.1439037,-11.0812005,-8.0627032,-0.7335737,1.7696779,-1.0898175 C01 [X(C16H16F1N1O3S1)] -0.8969587 -0.755966 0.4676176 @ 0.000019634 -0.000001969 0.000001686 0.000000059 -0.000004314 0.000016646 0.000007025 -0.000055160 0.000012148 0.000024076 0.000048560 -0.000039568 -0.000004023 0.000060214 -0.000038139 -0.000039218 -0.000107252 -0.000021378 -0.000047873 -0.000011621 0.000029713 -0.000017156 0.000023591 -0.000043319 0.000020492 -0.000011828 0.000022548 0.000009159 0.000015934 0.000002032 0.000001806 0.000003906 0.000002586 -0.000005125 -0.000009183 -0.000000611 0.000038962 0.000103060 -0.000069616 -0.000012569 -0.000031144 0.000111938 0.000053274 -0.000020002 0.000028130 -0.000069298 0.000036870 -0.000027550 -0.000013303 0.000021307 -0.000039042 0.000047932 -0.000030490 0.000049420 -0.000015897 -0.000009411 0.000014887 -0.000003865 0.000023096 -0.000004304 0.000031999 -0.000047269 0.000015261 -0.000025047 0.000036025 -0.000010005 0.000001452 -0.000001293 -0.000002663 0.000002067 -0.000011377 0.000000717 0.000000461 0.000000382 -0.000005691 -0.000011367 -0.000002010 -0.000009465 -0.000003221 -0.000001566 -0.000001628 -0.000004416 -0.000007497 0.000003913 0.000000052 -0.000002370 0.000003324 -0.000005171 0.000002633 -0.000000858 0.000016240 0.000000852 0.000009862 -0.000001521 0.000001836 -0.000006009 -0.000009964 0.000004558 0.000000041 -0.000005872 -0.000001142 -0.000011175 -0.000008636 -0.000002454 0.000007526 0.000006339 -0.000004788 0.000008359 0.000013510 -0.000020675 -0.000005681 0.000009003 0.000011989 -0.000004036 305.2395031999998 AuxInfo=1/0/N:21,22,11,12,9,10,19,16,7,8,17,15,18,20,13,14,2,6,3,4,5,1/E:(3,4)(5,6)(9,10)(15,16)(19,20)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1/rA:38SFO1O1ONC3C3CCCCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s9;s10s11;s3s6s7;s4s6s8;s6;s15;s2s15;s5s16;s17;s1s18s19;s5;s1;s9;s9;s10;s10;s11;s11;s12;s12;s16;s19;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000178213 EM64L-G09RevD.01 14-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C16H16FNO3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 305.2395031999998 0 1 AuxInfo=1/0/N:21,22,11,12,9,10,19,16,7,8,17,15,18,20,13,14,2,6,3,4,5,1/E:(3,4)(5,6)(9,10)(15,16)(19,20)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1/rA:38SFO1O1ONC3C3CCCCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s9;s10s11;s3s6s7;s4s6s8;s6;s15;s2s15;s5s16;s17;s1s18s19;s5;s1;s9;s9;s10;s10;s11;s11;s12;s12;s16;s19;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14506.inp" -scrdir="/scratch/" chk=000178213-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000178213 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 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 31.9720718 18.9984033 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 0 1 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000230 0.000064 0.088675 0.027985 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.054613e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1896.3283382153 260 604 260 84 84 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 0 305.2395031999998 AuxInfo=1/0/N:21,22,11,12,9,10,19,16,7,8,17,15,18,20,13,14,2,6,3,4,5,1/E:(3,4)(5,6)(9,10)(15,16)(19,20)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1/rA:38SFO1O1ONC3C3CCCCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s9;s10s11;s3s6s7;s4s6s8;s6;s15;s2s15;s5s16;s17;s1s18s19;s5;s1;s9;s9;s10;s10;s11;s11;s12;s12;s16;s19;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.210156 0.000000 6.978993 4.621936 0.000000 6.906834 2.977035 4.714217 0.000000 3.164505 5.610915 5.137877 6.293839 0.000000 6.116027 2.825974 2.393695 2.393688 4.894407 0.000000 8.398506 4.658546 2.483657 3.549976 6.836144 2.348055 0.000000 8.380761 4.241476 3.551930 2.482695 7.116771 2.348478 1.366913 0.000000 9.734107 6.035324 3.173506 4.959102 7.989873 3.805056 1.501795 2.543428 0.000000 9.698496 5.304937 4.960524 3.171231 8.517672 3.804470 2.543323 1.500896 3.083493 0.000000 10.862546 6.671603 4.639209 5.287409 9.309916 4.782159 2.500628 2.847159 1.553179 2.572566 0.000000 10.859026 6.622480 5.282246 4.626590 9.364688 4.781505 2.848058 2.499462 2.574539 1.552582 1.552719 0.000000 7.060782 3.951515 1.254077 3.555592 5.450788 1.437030 1.501363 2.338114 2.676393 3.795179 3.941299 4.325771 0.000000 7.025195 3.048638 3.559691 1.251064 6.032959 1.439869 2.339540 1.501996 3.797103 2.674483 4.328709 3.936623 2.352115 0.000000 4.691835 2.428492 2.989747 2.989811 3.726481 1.424599 3.734129 3.734219 5.140088 5.139026 6.190857 6.192583 2.540681 2.542036 0.000000 4.171589 3.703784 3.201915 4.102377 2.420921 2.473800 4.520340 4.731070 5.793436 6.156107 7.018104 7.054772 3.177827 3.664683 1.412747 0.000000 4.114274 1.403963 4.114588 3.236280 4.208064 2.468567 4.706282 4.498160 6.127649 5.767437 7.019997 6.992635 3.654522 3.177357 1.414060 2.420634 0.000000 2.863682 4.197284 4.412252 5.103187 1.414212 3.763626 5.900325 6.063040 7.170776 7.466229 8.400937 8.434628 4.525644 4.879467 2.454282 1.410165 2.794440 0.000000 2.803979 2.412972 5.142618 4.407612 3.751549 3.764169 6.049631 5.875162 7.453295 7.133843 8.404410 8.373769 4.887912 4.511000 2.466682 2.824394 1.401743 2.444783 0.000000 1.836804 3.706909 5.275630 5.229962 2.475469 4.279934 6.567257 6.556436 7.920249 7.898814 9.032368 9.029993 5.253024 5.230486 2.855498 2.459885 2.432632 1.423619 1.414134 0.000000 3.553732 6.360479 5.401380 7.411987 1.482848 5.704911 7.467584 7.956116 8.474693 9.419045 9.892758 10.156337 6.002347 6.996796 4.586155 3.349344 5.011352 2.431910 4.496159 3.240870 0.000000 1.894929 6.259779 7.758908 7.244949 3.169921 6.738628 9.013864 8.892763 10.376107 10.132251 11.486628 11.288115 7.751945 7.504672 5.382118 4.628892 5.080964 3.353251 3.955870 2.863515 3.949985 0.000000 9.804830 6.197468 3.034356 5.633321 8.126337 4.175724 2.151611 3.336694 1.106525 3.991854 2.209271 3.527366 2.893296 4.425940 5.384454 6.010247 6.299968 7.319402 7.576870 8.037108 8.428931 10.608767 0.000000 10.017537 6.760039 3.356629 5.485756 7.961626 4.248100 2.142810 3.177593 1.109434 3.688147 2.202448 2.976558 3.064135 4.340096 5.514139 5.929406 6.661629 7.311727 7.928056 8.223525 8.433827 10.515877 1.764423 0.000000 9.771856 5.595769 5.622031 3.001617 8.609862 4.173927 3.338148 2.150453 3.995450 1.106507 3.527709 2.210757 4.419390 2.880330 5.387272 6.337348 5.994126 7.596103 7.289227 8.016615 9.644879 10.020234 4.977479 4.413925 0.000000 9.938727 5.170584 5.503508 3.390003 9.074742 4.246000 3.173761 2.140582 3.682806 1.109383 2.970963 2.201784 4.341996 3.072299 5.503696 6.675233 5.888423 7.917976 7.249871 8.176355 9.949950 10.501571 4.402580 4.477821 1.764084 0.000000 10.932165 6.435252 4.929094 5.394977 9.657377 4.971291 2.885908 3.108529 2.183557 2.803452 1.108015 2.181620 4.222705 4.491744 6.335599 7.310659 6.974707 8.642866 8.362981 9.126087 10.198058 11.703219 2.449789 3.091420 3.861221 2.776716 0.000000 11.832210 7.753655 5.350460 6.348883 10.128711 5.778198 3.443603 3.904301 2.187864 3.526928 1.105361 2.192409 4.816989 5.388510 7.175406 7.908702 8.062676 9.300106 9.435328 10.004989 10.650428 12.435212 2.623325 2.446542 4.372000 3.924223 1.779020 0.000000 10.963264 7.117067 5.366193 4.890265 9.212201 4.968835 3.108731 2.883770 2.806791 2.183734 2.182338 1.108087 4.480179 4.208505 6.343059 7.020899 7.296804 8.412053 8.634514 9.143019 10.039312 11.233721 3.864137 2.785140 2.454208 3.092050 3.092989 2.534883 0.000000 11.812284 7.383396 6.349506 5.344748 10.421786 5.778085 3.905352 3.443023 3.528193 2.187863 2.191885 1.105330 5.387729 4.814661 7.175723 8.096162 7.879944 9.460687 9.264065 9.993461 11.237000 12.239311 4.370285 3.928592 2.624054 2.448138 2.533439 2.496767 1.779031 0.000000 5.024960 4.600178 2.895382 4.498713 2.618564 2.719539 4.319083 4.708376 5.438447 6.115714 6.749945 6.816463 3.029812 3.896122 2.179348 1.092971 3.420631 2.161603 3.917193 3.441606 3.449102 5.269356 5.693493 5.379762 6.297389 6.784165 7.188250 7.543964 6.637834 7.893983 0.000000 2.932100 2.632146 6.079183 4.944930 4.653793 4.629755 6.850795 6.574859 8.253755 7.735538 9.103627 9.049615 5.779061 5.204208 3.447159 3.917118 2.162899 3.444526 1.093084 2.185603 5.309440 4.221041 8.352182 8.811784 7.876127 7.717020 8.960267 10.159870 9.393324 9.874292 5.009966 0.000000 2.926928 6.308341 5.951219 7.759755 2.137895 6.133171 8.014872 8.453208 9.069206 9.923439 10.454311 10.747214 6.525289 7.415337 4.899712 3.855729 5.023873 2.731447 4.273413 3.040556 1.105514 3.696683 8.961620 9.138233 10.176914 10.352968 10.657483 11.256624 10.723718 11.808406 4.207619 4.909234 0.000000 4.332839 6.252355 4.608389 7.286982 2.134044 5.321943 6.846036 7.493920 7.728545 8.978162 9.195936 9.595206 5.376094 6.697737 4.382193 3.216067 4.975445 2.719958 4.720669 3.678109 1.106439 4.936718 7.592503 7.670352 9.308760 9.520741 9.499964 9.899374 9.494152 10.686473 3.149561 5.602848 1.815883 0.000000 4.225752 7.398644 6.199636 8.255802 2.068651 6.593483 8.266658 8.778338 9.214126 10.219013 10.656617 10.895269 6.837194 7.854259 5.530140 4.208203 6.027585 3.327375 5.489650 4.166321 1.100496 4.242491 9.193941 9.065148 10.396843 10.816805 11.035845 11.364270 10.689297 11.985143 4.125330 6.283102 1.809266 1.808261 0.000000 2.438276 7.224455 8.764202 8.316985 4.007952 7.820347 10.095541 9.988778 11.446731 11.228243 12.573970 12.388691 8.811223 8.596775 6.449156 5.677198 6.087955 4.354221 4.881219 3.816594 4.535231 1.101168 11.650731 11.578471 11.109999 11.582509 12.779892 13.519429 12.331996 13.339238 6.288210 5.002852 4.145431 5.588666 4.660207 0.000000 2.478791 6.474208 7.300457 7.186345 2.405829 6.480449 8.654198 8.632297 9.954032 9.903644 11.131272 10.955968 7.373940 7.325253 5.185311 4.200568 5.178429 2.967857 4.247656 2.979664 3.276101 1.098809 10.200864 9.988041 9.796839 10.377988 11.437675 12.027707 10.812380 11.943964 4.646748 4.754688 3.295229 4.285214 3.418255 1.812153 0.000000 2.487827 5.994609 7.928461 6.741211 3.751560 6.598410 8.892041 8.607507 10.310549 9.744903 11.310330 10.976534 7.746225 7.168851 5.309169 4.746286 4.929623 3.664056 3.883691 3.082411 4.775512 1.099792 10.636024 10.485012 9.537044 10.084121 11.520904 12.289187 10.929991 11.876187 5.434017 4.066941 4.617211 5.683421 5.131225 1.806916 1.814043 0.000000 C16H16FNO3S 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 0 305.2395031999998 AuxInfo=1/0/N:21,22,11,12,9,10,19,16,7,8,17,15,18,20,13,14,2,6,3,4,5,1/E:(3,4)(5,6)(9,10)(15,16)(19,20)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1/rA:38SFO1O1ONC3C3CCCCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s9;s10s11;s3s6s7;s4s6s8;s6;s15;s2s15;s5s16;s17;s1s18s19;s5;s1;s9;s9;s10;s10;s11;s11;s12;s12;s16;s19;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6419353 0.1221319 0.1109278 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= 14196 NPrTT= 72140 LenC2= 11779 LenP2D= 36847. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 3.30D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 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= 247 247 247 248 248 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1395.88927941201 -1395.99971650617 -0.110437094166 -1396.12493636772 -0.125219861546 -1395.32187868891 0.803057678806 -1396.24671364118 -0.924834952265 -1396.30692923656 -0.060215595383 -1396.30871098411 -0.001781747548 -1396.30873155000 -0.000020565885 -1396.30877906590 -0.000047515899 -1396.30878472062 -0.000005654721 -1396.30879351171 -0.000008791093 -1396.30879354644 -0.000000034725 -1396.30879368313 -0.000000136699 -1396.30879387110 -0.000000187963 -1396.30879395603 -0.000000084930 -1396.30879396034 -0.000000004314 -1396.30879396044 -0.000000000102 -1396.30879396036 0.000000000087 -1396.30879396039 -0.000000000037 -1396.30879396 19 1.390512339911e+03 -7.071707954368e+03 2.388558482281e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=584754049. IVT= 224974 IEndB= 224974 NGot= 939524096 MDV= 363659708 LenX= 363659708 LenY= 363591667 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 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= 939523452 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=584540487. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.48D-14 1.00D-09 XBig12= 5.54D+02 1.44D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.48D-14 1.00D-09 XBig12= 3.96D+02 3.54D+00. 114 vectors produced by pass 2 Test12= 1.48D-14 1.00D-09 XBig12= 1.02D+00 8.58D-02. 114 vectors produced by pass 3 Test12= 1.48D-14 1.00D-09 XBig12= 5.76D-04 2.17D-03. 87 vectors produced by pass 4 Test12= 1.48D-14 1.00D-09 XBig12= 9.12D-08 4.17D-05. 14 vectors produced by pass 5 Test12= 1.48D-14 1.00D-09 XBig12= 9.99D-12 2.95D-07. 3 vectors produced by pass 6 Test12= 1.48D-14 1.00D-09 XBig12= 2.48D-15 3.63D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 560 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 212.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 302.117 -0.797 197.008 -5.648 -5.307 137.696 445.936 -10.693 473.942 -7.322 -32.481 269.141 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3459S 2017-09-14T03:46:32.000+02:00 -88.09049 -24.28118 -18.78477 -18.77782 -18.77592 -14.06371 -10.03253 -10.03029 -10.00127 -9.97545 -9.97334 -9.95293 -9.94428 -9.94365 -9.94318 -9.92887 -9.92715 -9.92118 -9.92037 -9.91643 -9.91224 -9.91212 -7.69125 -5.71486 -5.70982 -5.69985 -1.11131 -0.99281 -0.97609 -0.95999 -0.89563 -0.81206 -0.78858 -0.74273 -0.71593 -0.70149 -0.69820 -0.67635 -0.63183 -0.62043 -0.61383 -0.58833 -0.57255 -0.55588 -0.55165 -0.52126 -0.50173 -0.48018 -0.46976 -0.46436 -0.44056 -0.43596 -0.42094 -0.41382 -0.41197 -0.40627 -0.40225 -0.39848 -0.39234 -0.38787 -0.38651 -0.38190 -0.37575 -0.37452 -0.37196 -0.36708 -0.35939 -0.35526 -0.35286 -0.33230 -0.32285 -0.30654 -0.30316 -0.30227 -0.30195 -0.29161 -0.26962 -0.25430 -0.24978 -0.23439 -0.23093 -0.22866 -0.21967 -0.19597 -0.13106 -0.06695 -0.04993 -0.00738 0.00350 0.01545 0.01785 0.03886 0.05516 0.07711 0.08142 0.09065 0.09637 0.10271 0.11089 0.11911 0.12043 0.12844 0.13072 0.14136 0.14348 0.14773 0.15281 0.15781 0.16381 0.16534 0.16910 0.17212 0.17458 0.17970 0.18634 0.18893 0.19147 0.20303 0.20561 0.21629 0.22009 0.22727 0.23124 0.23467 0.24368 0.25051 0.25471 0.25803 0.26015 0.26528 0.27081 0.28480 0.28847 0.29202 0.29416 0.30291 0.30833 0.31234 0.31995 0.32788 0.32998 0.34340 0.35291 0.35577 0.36682 0.37416 0.37792 0.37953 0.38492 0.40264 0.40877 0.41301 0.41680 0.42519 0.42863 0.43181 0.44395 0.44536 0.45217 0.45411 0.47607 0.48521 0.49402 0.49661 0.50633 0.51486 0.52065 0.52854 0.54073 0.56073 0.57437 0.58605 0.58941 0.59813 0.60751 0.61638 0.62133 0.64821 0.68659 0.68997 0.72195 0.73609 0.74440 0.74846 0.77330 0.78120 0.80272 0.82854 0.83573 0.86173 0.87201 0.87388 0.87802 0.89424 0.90498 0.90922 0.92445 0.93756 0.95179 0.95472 0.96281 0.97029 0.98389 0.99280 0.99889 1.01214 1.02954 1.03748 1.05897 1.07567 1.07765 1.08633 1.09786 1.09831 1.11124 1.11931 1.12681 1.14225 1.15207 1.16997 1.17384 1.18254 1.19442 1.23957 1.25758 1.32594 1.38678 1.39833 1.43362 1.48462 1.66878 1.72925 1.74123 1.95899 5.14229 5.18377 5.20269 7.44999 22.25787 22.35255 22.49894 22.52182 22.52563 22.53625 22.54693 22.57053 22.57738 22.59549 22.63193 22.65173 22.66492 22.67707 22.76457 22.76762 31.52278 41.52446 41.54655 41.56002 52.99441 191.69946 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 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 0.191578 -0.179584 -0.177905 -0.163385 -0.308262 -0.370856 0.148143 0.147074 -0.494298 -0.496492 -0.415953 -0.415791 0.054803 0.070361 0.368139 -0.447226 0.212728 0.490147 -0.388185 -0.393508 -0.521054 -0.840256 0.250350 0.236362 0.251219 0.239367 0.214304 0.217879 0.212597 0.218662 0.279704 0.283923 0.241169 0.229565 0.231555 0.249664 0.304951 0.268509 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 S F O O O N C C C C C C C C C C C C C C C C 0.191578 -0.179584 -0.177905 -0.163385 -0.308262 -0.370856 0.148143 0.147074 -0.007586 -0.005906 0.016230 0.015469 0.054803 0.070361 0.368139 -0.167521 0.212728 0.490147 -0.104262 -0.393508 0.181236 -0.017133 0.00000 9.16632293e-01 7.89017845e-01 3.62696445e-01 3.02116555e+02 -7.96909738e-01 1.97008348e+02 -5.64763070e+00 -5.30658891e+00 1.37696476e+02 -4.8337 -3.9364 -0.0025 -0.0018 -0.0016 4.4871 29.9096 30.5833 41.4206 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 29.8030 30.4239 41.2486 69.8260 78.9515 87.7703 101.6526 116.4234 128.4767 146.8021 157.1294 171.0610 175.9344 198.6625 217.1319 225.3441 238.7686 243.9402 277.2893 297.1922 309.0729 323.7131 338.1863 416.0842 428.8490 450.9322 457.2442 461.1605 481.8028 529.7760 542.0097 570.4511 622.6684 640.7377 663.7766 666.8572 695.3040 716.9104 730.0544 734.5221 746.9431 780.5380 818.6140 848.5573 862.7911 869.6417 893.0943 897.1590 912.2211 954.1666 977.6436 983.9679 1000.6989 1036.5496 1057.4053 1076.4486 1079.5534 1093.8619 1111.3371 1124.2889 1138.7643 1153.2733 1158.7543 1191.3330 1221.8890 1230.0439 1230.8762 1245.6390 1266.3697 1327.3257 1329.7738 1337.0146 1337.6854 1352.3310 1355.6773 1386.1496 1389.1660 1435.7825 1443.8908 1445.9453 1451.1229 1459.2713 1472.1013 1472.4210 1473.9811 1475.6096 1478.5050 1568.0427 1606.9553 1626.6093 1669.8354 1678.5904 2970.2826 2973.4639 2974.7189 2987.4079 2990.5954 3015.4452 3032.0256 3033.7560 3054.1538 3060.6774 3068.4840 3122.4751 3139.7537 3150.0087 3175.9675 3179.7538 5.4426 5.0729 5.1065 3.2074 3.6798 4.2806 3.4374 4.0655 5.6324 1.7588 1.6407 1.3847 3.9230 5.2735 5.9635 6.5564 3.1624 5.2341 1.9816 8.1175 6.4824 5.1651 6.2110 7.0071 4.1489 3.3804 5.2975 5.7829 3.9216 6.7010 3.0971 5.1535 8.0608 7.2419 7.2001 7.3080 5.8259 6.2206 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