Gaussian 09 GINC-KIMIK2023 CBGUSER 000179688 EM64L-G09RevD.01 7-Oct-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 290.2297999999998 0 1 AuxInfo=1/0/N:21,18,17,16,15,13,11,12,20,10,9,14,8,7,19,6,5,2,3,4,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,15.3,17.1,20.1/rA:38SOOO1O1NCCC3C3C3CC3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2s7;s7;s9;s8;s1;s10s11;s6s12;s9;s10;s15;s16s17;s3s4s14;s5s6;s20;s7;s8;s11;s12;s12;s13;s14;s15;s16;s17;s2;s18;s6;s21;s21;s21;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6870.inp" -scrdir="/scratch/" chk=000179688.chk nprocshared=4 mem=7GB #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 000179688 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 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 2 3 3 4 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 12 13 14 14 15 15 16 16 17 17 18 20 21 21 21 7 12 8 32 19 38 19 20 14 20 34 8 9 22 11 23 10 15 13 16 13 24 14 25 26 27 19 28 17 29 18 30 18 31 33 21 35 36 37 1.8219 1.8145 1.4337 0.9927 1.3712 0.997 1.2089 1.2164 1.4714 1.4081 1.0178 1.543 1.499 1.1304 1.5066 1.1171 1.4157 1.401 1.4692 1.4031 1.3376 1.0898 1.5315 1.1073 1.1092 1.0904 1.5396 1.1361 1.398 1.0914 1.3964 1.0893 1.3976 1.0889 1.0889 1.4989 1.1041 1.099 1.0983 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 8 19 14 14 20 1 1 1 8 8 9 2 2 2 7 7 11 7 7 10 9 9 13 8 8 13 1 1 1 14 14 25 10 10 11 6 6 6 12 12 19 9 9 17 10 10 18 15 15 18 16 16 17 3 3 4 5 5 6 20 20 20 35 35 36 1 2 3 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 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 12 32 38 20 34 34 8 9 22 9 22 22 7 11 23 11 23 23 10 15 15 13 16 16 13 24 24 14 25 26 25 26 26 11 27 27 12 19 28 19 28 28 17 29 29 18 30 30 18 31 31 17 33 33 4 14 14 6 21 21 35 36 37 36 37 37 105.867 109.9895 112.6443 120.6739 116.5348 122.7716 108.9483 112.1278 104.0793 114.5646 107.5738 108.9283 107.2399 106.1419 109.3748 112.5749 112.2833 108.9935 119.3634 121.3102 119.2597 119.8606 119.787 120.3246 121.376 114.7257 123.8915 106.381 112.6528 107.7321 111.8533 112.4297 105.8258 121.4054 116.7127 121.8669 112.2093 109.537 108.6059 108.4592 110.309 107.614 120.4121 120.619 118.9666 120.316 119.8316 119.852 120.2583 119.744 119.9973 119.8998 119.9816 120.116 120.7495 111.1064 128.0243 120.1395 125.1658 114.6942 109.8003 112.4496 112.6616 106.8162 106.9071 107.8909 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 7 7 7 32 32 32 38 38 20 20 20 34 34 34 14 14 34 34 1 1 1 9 9 9 22 22 22 1 1 8 8 22 22 2 2 7 7 23 23 7 7 15 15 7 7 10 10 9 9 16 16 9 9 13 13 8 8 24 24 1 1 1 25 25 25 26 26 26 6 6 12 12 28 28 9 9 29 29 10 10 30 30 15 15 31 31 5 5 5 6 6 6 1 1 1 1 1 1 2 2 2 3 3 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 20 20 7 7 7 12 12 12 8 8 8 19 19 14 14 14 14 14 14 20 20 20 20 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 10 10 10 10 15 15 15 15 13 13 13 13 16 16 16 16 13 13 13 13 14 14 14 14 14 14 14 14 14 19 19 19 19 19 19 17 17 17 17 18 18 18 18 18 18 18 18 21 21 21 21 21 21 8 9 22 14 25 26 7 11 23 4 14 12 19 28 12 19 28 5 21 5 21 2 11 23 2 11 23 2 11 23 10 15 10 15 10 15 13 24 13 24 13 24 13 16 13 16 17 29 17 29 11 27 11 27 18 30 18 30 10 27 10 27 6 19 28 6 19 28 6 19 28 3 4 3 4 3 4 18 31 18 31 17 33 17 33 16 33 16 33 35 36 37 35 36 37 -74.3148 53.5707 171.1518 103.2433 -19.6512 -135.9913 95.1569 -144.2951 -26.8474 4.8429 -178.829 113.6849 -125.7995 -8.5248 -67.8864 52.6292 169.9039 -1.2504 178.9838 -179.5785 0.6557 -79.6095 164.0143 40.5593 153.8912 37.515 -85.94 32.6331 -83.7431 152.8019 -148.2209 34.7708 -23.3814 159.6103 97.1299 -79.8784 -146.3317 34.5865 -29.301 151.6172 95.9666 -83.1153 -1.8527 -179.9395 175.2175 -2.8693 179.7377 0.3039 2.7264 -176.7075 12.5943 -166.0198 -169.3293 12.0566 1.0745 -179.15 -177.0033 2.7722 4.4203 -177.0373 -176.5844 1.958 134.5768 13.4393 -104.1868 -102.0278 136.8348 19.2086 16.8813 -104.2562 138.1176 -44.6399 131.3537 78.1315 -105.875 -162.5354 13.4582 -0.7758 179.4751 178.6673 -1.0818 0.8953 -179.6907 -178.8802 0.5338 -1.0565 179.5304 178.692 -0.7212 -0.2053 118.575 -119.2357 179.547 -61.6728 60.5165 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 210 228 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= 13530 NPrTT= 68387 LenC2= 11888 LenP2D= 37442. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 5.55D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 210 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00105 0.00228 0.00452 0.00649 0.00782 0.00886 0.01099 0.01236 0.01425 0.01576 0.01611 0.01733 0.01841 0.02074 0.02086 0.02092 0.02109 0.02119 0.02126 0.02135 0.02203 0.02524 0.02708 0.03675 0.03743 0.03909 0.04484 0.05246 0.05274 0.05492 0.05768 0.06124 0.06458 0.06927 0.07235 0.07534 0.07964 0.08043 0.11814 0.13515 0.14634 0.15174 0.15937 0.15982 0.15998 0.16000 0.16000 0.16005 0.16013 0.16028 0.16106 0.16405 0.17964 0.18536 0.19337 0.20086 0.21051 0.21439 0.21832 0.22008 0.22674 0.23695 0.24293 0.24370 0.24886 0.25035 0.25196 0.26020 0.26849 0.27414 0.28835 0.29716 0.30249 0.30605 0.30984 0.31928 0.32356 0.32733 0.32838 0.33029 0.33234 0.33796 0.33878 0.34608 0.34749 0.34835 0.34878 0.34927 0.34943 0.35000 0.35697 0.38540 0.39709 0.40861 0.41985 0.44090 0.44223 0.44732 0.45661 0.45773 0.46093 0.48230 0.49932 0.50311 0.55486 0.83703 0.88336 1.00287 RFO step: Lambda=-6.98183562D-07. 1 2 3 0.00224009 0.00000342 0.00000000 0.00000276 0.00000042 0.00000042 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 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 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 3.60393 3.56975 2.74863 1.88708 2.64228 1.88040 2.36064 2.39520 2.77376 2.62992 1.93171 2.93236 2.89516 2.09959 2.86757 2.11126 2.71033 2.66529 2.78681 2.67925 2.57303 2.06890 2.96704 2.08306 2.08465 2.07262 2.87344 2.08476 2.67602 2.07106 2.66740 2.07272 2.66917 2.07046 2.07026 2.88239 2.07750 2.08892 2.08898 1.81019 1.91747 1.92212 2.10364 2.05892 2.12045 1.96218 2.00799 1.74844 1.96537 1.85724 1.90261 1.96420 1.87941 1.93607 1.91249 1.89586 1.87361 2.04183 2.15753 2.07993 2.08675 2.08361 2.11258 2.10954 2.02571 2.14595 2.04225 1.90329 1.82213 1.88568 1.90209 1.90482 2.11764 2.06058 2.10473 1.92000 1.94882 1.87518 1.94580 1.89006 1.88123 2.11066 2.07594 2.09648 2.11054 2.07791 2.09472 2.09425 2.09111 2.09781 2.08724 2.09668 2.09927 2.13303 1.95776 2.19145 2.11719 2.15896 2.00704 1.89793 1.94031 1.93965 1.89991 1.89981 1.88550 -1.14518 1.13570 -3.11079 1.49447 -0.65131 -2.68525 1.22204 -2.95155 -0.90611 0.00175 -3.09559 1.55295 -2.56019 -0.50093 -1.60832 0.56173 2.62099 -0.01316 3.12590 -3.13437 0.00469 -1.02265 -3.11318 1.12812 2.95823 0.86770 -1.17419 0.87476 -1.21577 3.02552 -2.91164 0.32575 -0.63230 2.60509 1.42460 -1.62119 -2.74682 0.46057 -0.60509 2.60229 1.45074 -1.62506 0.07070 -3.04752 3.12094 0.00272 3.05542 -0.07133 0.01160 -3.11514 0.24449 -2.92021 -2.92088 0.19761 -0.01402 3.13279 -3.13188 0.01493 0.05325 -3.06466 3.12440 0.00649 2.92349 0.75170 -1.31506 -1.20489 2.90650 0.83974 0.86277 -1.30902 2.90740 -0.54207 2.64555 1.61344 -1.48212 -2.59770 0.58992 -0.01483 3.13359 3.11175 -0.02302 0.01093 -3.13384 -3.13593 0.00248 0.00347 -3.13494 3.13821 -0.00020 -0.01261 2.07882 -2.10352 3.13159 -1.06018 1.04068 -0.00014 -0.00011 0.00012 0.00001 0.00015 0.00002 0.00002 0.00006 -0.00002 -0.00002 -0.00001 0.00016 -0.00004 0.00007 -0.00008 0.00005 -0.00004 -0.00004 -0.00006 -0.00005 -0.00002 -0.00002 0.00002 0.00003 0.00000 0.00002 -0.00004 0.00010 0.00000 -0.00001 0.00000 0.00000 -0.00003 -0.00001 0.00000 0.00004 0.00000 -0.00001 0.00000 0.00005 -0.00007 -0.00001 -0.00001 0.00004 -0.00003 0.00011 -0.00003 -0.00003 -0.00008 0.00000 0.00006 -0.00001 -0.00001 -0.00002 0.00000 0.00002 0.00002 0.00007 -0.00009 0.00002 -0.00002 -0.00001 0.00003 0.00000 0.00002 -0.00003 0.00011 0.00000 -0.00009 -0.00009 0.00007 -0.00001 0.00002 -0.00001 0.00000 -0.00002 -0.00009 0.00004 0.00015 -0.00006 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00002 0.00002 -0.00003 -0.00003 0.00005 -0.00002 0.00003 -0.00006 0.00000 0.00001 0.00000 0.00002 0.00003 -0.00002 0.00001 -0.00004 0.00000 0.00006 0.00001 -0.00001 0.00001 0.00002 -0.00002 -0.00006 0.00005 0.00000 -0.00005 0.00006 0.00001 -0.00002 0.00000 -0.00003 -0.00001 -0.00004 -0.00002 -0.00006 -0.00001 0.00000 -0.00003 -0.00003 -0.00002 -0.00005 -0.00003 -0.00002 0.00001 0.00002 -0.00001 0.00000 -0.00002 0.00000 -0.00004 -0.00002 -0.00001 0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00003 0.00002 0.00002 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00002 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00003 0.00000 -0.00002 0.00000 -0.00003 0.00001 -0.00003 0.00003 -0.00002 0.00003 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00002 -0.00003 -0.00011 -0.00004 0.00007 -0.00019 0.00014 -0.00001 -0.00001 -0.00002 0.00008 0.00010 0.00002 0.00024 -0.00001 -0.00002 0.00007 0.00003 -0.00002 -0.00004 -0.00002 0.00004 0.00006 0.00001 -0.00016 -0.00002 0.00008 0.00005 0.00032 -0.00002 0.00007 0.00002 0.00006 0.00003 0.00006 0.00003 0.00002 0.00004 0.00003 0.00003 0.00002 0.00017 -0.00055 0.00020 0.00004 -0.00008 0.00004 0.00000 -0.00008 -0.00041 0.00038 -0.00006 0.00008 -0.00025 -0.00012 0.00001 0.00024 -0.00005 0.00020 0.00020 -0.00017 0.00000 0.00000 0.00003 -0.00004 0.00005 0.00002 -0.00006 -0.00012 0.00032 -0.00029 -0.00038 0.00048 0.00000 0.00018 -0.00016 -0.00001 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0.00002 -0.00023 -0.00026 -0.00024 0.00014 0.00010 0.00013 -0.00039 -0.00056 0.00033 0.00012 0.00014 0.00001 -0.00004 0.00003 0.00004 -0.00014 -0.00003 0.00033 -0.00005 0.00018 -0.00022 0.00005 -0.00011 0.00001 -0.00018 -0.00011 -0.00012 -0.00006 0.00011 0.00009 -0.00009 0.00001 -0.00028 0.00026 -0.00005 -0.00004 -0.00006 -0.00003 -0.00010 -0.00003 -0.00002 0.00001 -0.00001 -0.00003 -0.00002 0.00003 -0.00009 -0.00015 -0.00023 0.00015 0.00010 -0.00002 -0.00033 -0.00003 -0.00012 -0.00006 0.00064 -0.00034 -0.00003 -0.00049 0.00022 0.00022 0.00047 0.00038 -0.00038 -0.00001 -0.00004 0.00001 0.00003 0.00016 0.00001 -0.00017 0.00022 -0.00001 0.00005 -0.00029 0.00024 -0.00023 -0.00001 -0.00002 0.00003 -0.00003 -0.00043 0.00035 0.00075 -0.00060 -0.00006 0.00000 0.00002 -0.00002 0.00000 0.00003 -0.00003 -0.00003 0.00003 0.00001 0.00003 -0.00003 0.00000 0.00004 0.00005 -0.00005 -0.00026 0.00016 0.00010 0.00017 -0.00027 -0.00002 0.00001 0.00002 0.00008 0.00068 0.00017 0.00078 0.00002 0.00025 0.00049 0.00056 0.00061 0.00088 0.00068 -0.00017 -0.00501 -0.00437 -0.00448 -0.00353 -0.00288 -0.00299 -0.00007 -0.00013 -0.00161 -0.00166 -0.00154 -0.00143 -0.00224 -0.00094 -0.00083 -0.00164 -0.00162 -0.00151 -0.00232 0.00126 0.00138 0.00080 0.00092 0.00107 0.00119 0.00053 0.00044 0.00023 0.00014 0.00088 0.00079 -0.00026 -0.00020 -0.00039 -0.00034 0.00011 -0.00020 0.00022 -0.00010 -0.00015 0.00005 -0.00020 0.00000 0.00016 0.00019 0.00021 0.00025 0.00016 -0.00004 0.00026 0.00006 -0.00125 -0.00120 -0.00119 -0.00134 -0.00129 -0.00128 -0.00164 -0.00160 -0.00159 0.00039 -0.00049 0.00059 -0.00029 0.00026 -0.00063 0.00009 0.00010 0.00041 0.00041 0.00015 0.00006 0.00012 0.00002 -0.00028 -0.00018 -0.00028 -0.00019 -0.00096 -0.00099 -0.00108 -0.00090 -0.00093 -0.00102 -0.00051 -0.00060 0.00040 -0.00007 0.00028 0.00000 -0.00004 0.00001 0.00012 -0.00004 -0.00001 0.00056 -0.00006 0.00016 -0.00016 0.00008 -0.00012 -0.00004 -0.00020 -0.00007 -0.00006 -0.00005 -0.00005 0.00008 -0.00001 0.00006 0.00004 0.00024 0.00002 -0.00002 0.00000 0.00000 -0.00004 -0.00001 0.00000 0.00006 0.00002 0.00000 0.00000 0.00020 -0.00064 0.00005 -0.00019 0.00007 0.00015 -0.00003 -0.00041 -0.00044 0.00026 -0.00012 0.00072 -0.00059 -0.00015 -0.00049 0.00046 0.00017 0.00067 0.00057 -0.00055 -0.00001 -0.00003 0.00004 -0.00001 0.00021 0.00003 -0.00023 0.00010 0.00031 -0.00023 -0.00066 0.00072 -0.00024 0.00017 -0.00018 0.00001 0.00015 -0.00044 0.00021 0.00083 -0.00057 -0.00022 0.00002 -0.00005 0.00004 -0.00002 0.00004 -0.00003 -0.00004 0.00004 0.00001 0.00001 -0.00001 0.00000 0.00010 0.00002 -0.00008 -0.00017 0.00022 -0.00005 0.00023 -0.00023 0.00001 -0.00007 -0.00001 0.00006 0.00065 0.00062 0.00103 0.00006 0.00062 0.00087 0.00288 0.00299 0.00343 0.00072 -0.00036 -0.00379 -0.00292 -0.00331 -0.00215 -0.00128 -0.00167 0.00009 -0.00032 -0.00160 -0.00202 -0.00274 -0.00248 -0.00364 -0.00238 -0.00212 -0.00328 -0.00334 -0.00308 -0.00424 0.00216 0.00202 0.00199 0.00185 0.00247 0.00233 0.00150 0.00127 0.00096 0.00072 0.00180 0.00156 -0.00070 -0.00047 -0.00060 -0.00038 0.00038 0.00014 0.00021 -0.00003 -0.00035 0.00002 -0.00058 -0.00021 0.00017 0.00018 0.00039 0.00040 0.00022 -0.00016 0.00048 0.00010 -0.00124 -0.00137 -0.00123 -0.00130 -0.00143 -0.00129 -0.00155 -0.00169 -0.00154 0.00020 -0.00094 0.00069 -0.00045 0.00033 -0.00081 0.00017 -0.00006 0.00042 0.00018 0.00021 0.00023 0.00020 0.00022 -0.00038 -0.00040 -0.00015 -0.00017 -0.00118 -0.00126 -0.00132 -0.00075 -0.00083 -0.00090 3.60343 3.56915 2.74903 1.88701 2.64256 1.88041 2.36060 2.39521 2.77388 2.62988 1.93171 2.93293 2.89510 2.09975 2.86742 2.11134 2.71021 2.66525 2.78662 2.67918 2.57296 2.06885 2.96699 2.08314 2.08464 2.07269 2.87348 2.08499 2.67604 2.07104 2.66741 2.07272 2.66913 2.07045 2.07026 2.88244 2.07752 2.08892 2.08898 1.81039 1.91683 1.92217 2.10346 2.05899 2.12059 1.96215 2.00759 1.74800 1.96563 1.85712 1.90333 1.96361 1.87926 1.93558 1.91296 1.89604 1.87428 2.04240 2.15697 2.07992 2.08672 2.08365 2.11257 2.10975 2.02574 2.14572 2.04236 1.90360 1.82190 1.88502 1.90282 1.90459 2.11782 2.06040 2.10474 1.92015 1.94839 1.87539 1.94663 1.88949 1.88101 2.11068 2.07589 2.09652 2.11053 2.07795 2.09470 2.09420 2.09115 2.09782 2.08725 2.09667 2.09927 2.13313 1.95779 2.19137 2.11702 2.15918 2.00698 1.89816 1.94008 1.93966 1.89984 1.89980 1.88556 -1.14453 1.13632 -3.10976 1.49453 -0.65069 -2.68438 1.22492 -2.94856 -0.90267 0.00247 -3.09595 1.54916 -2.56311 -0.50424 -1.61047 0.56045 2.61932 -0.01306 3.12558 -3.13598 0.00267 -1.02539 -3.11566 1.12447 2.95584 0.86558 -1.17748 0.87142 -1.21885 3.02129 -2.90949 0.32777 -0.63032 2.60694 1.42707 -1.61886 -2.74532 0.46184 -0.60413 2.60302 1.45254 -1.62350 0.07000 -3.04799 3.12034 0.00235 3.05580 -0.07119 0.01181 -3.11518 0.24414 -2.92020 -2.92146 0.19740 -0.01385 3.13297 -3.13149 0.01533 0.05346 -3.06482 3.12487 0.00660 2.92225 0.75033 -1.31629 -1.20618 2.90507 0.83845 0.86122 -1.31071 2.90586 -0.54187 2.64461 1.61413 -1.48257 -2.59737 0.58911 -0.01465 3.13353 3.11216 -0.02284 0.01115 -3.13361 -3.13572 0.00270 0.00309 -3.13534 3.13806 -0.00037 -0.01379 2.07756 -2.10484 3.13083 -1.06101 1.03978 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000162 0.000040 0.008264 0.002240 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.169196e-06 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 1 1 2 2 3 3 4 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 12 13 14 14 15 15 16 16 17 17 18 20 21 21 21 7 12 8 32 19 38 19 20 14 20 34 8 9 22 11 23 10 15 13 16 13 24 14 25 26 27 19 28 17 29 18 30 18 31 33 21 35 36 37 1.9071 1.889 1.4545 0.9986 1.3982 0.9951 1.2492 1.2675 1.4678 1.3917 1.0222 1.5517 1.5321 1.1111 1.5175 1.1172 1.4342 1.4104 1.4747 1.4178 1.3616 1.0948 1.5701 1.1023 1.1031 1.0968 1.5206 1.1032 1.4161 1.096 1.4115 1.0968 1.4125 1.0956 1.0955 1.5253 1.0994 1.1054 1.1054 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-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 = -0.0001|-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 = 0.0001|-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 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 7 8 19 14 14 20 1 1 1 8 8 9 2 2 2 7 7 11 7 7 10 9 9 13 8 8 13 1 1 1 14 14 25 10 10 11 6 6 6 12 12 19 9 9 17 10 10 18 15 15 18 16 16 17 3 3 4 5 5 6 20 20 20 35 35 36 1 2 3 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 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 12 32 38 20 34 34 8 9 22 9 22 22 7 11 23 11 23 23 10 15 15 13 16 16 13 24 24 14 25 26 25 26 26 11 27 27 12 19 28 19 28 28 17 29 29 18 30 30 18 31 31 17 33 33 4 14 14 6 21 21 35 36 37 36 37 37 103.716 109.8631 110.1294 120.5299 117.9675 121.4928 112.4244 115.0496 100.1782 112.6071 106.412 109.0112 112.5405 107.6822 110.9285 109.5778 108.625 107.3502 116.9881 123.6172 119.1712 119.5621 119.3819 121.0422 120.8676 116.0644 122.9541 117.0126 109.0505 104.4004 108.0417 108.9819 109.1382 121.3321 118.0625 120.592 110.0079 111.6594 107.44 111.4864 108.2923 107.7865 120.9321 118.9428 120.1197 120.9251 119.0553 120.0189 119.9915 119.8118 120.1956 119.5898 120.1307 120.2792 122.2137 112.1716 125.5606 121.3058 123.6992 114.9948 108.7432 111.1716 111.1339 108.8566 108.8514 108.0309 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-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 = -0.0001|-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 12 12 12 7 7 7 32 32 32 38 38 20 20 20 34 34 34 14 14 34 34 1 1 1 9 9 9 22 22 22 1 1 8 8 22 22 2 2 7 7 23 23 7 7 15 15 7 7 10 10 9 9 16 16 9 9 13 13 8 8 24 24 1 1 1 25 25 25 26 26 26 6 6 12 12 28 28 9 9 29 29 10 10 30 30 15 15 31 31 5 5 5 6 6 1 1 1 1 1 1 2 2 2 3 3 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 20 7 7 7 12 12 12 8 8 8 19 19 14 14 14 14 14 14 20 20 20 20 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 10 10 10 10 15 15 15 15 13 13 13 13 16 16 16 16 13 13 13 13 14 14 14 14 14 14 14 14 14 19 19 19 19 19 19 17 17 17 17 18 18 18 18 18 18 18 18 21 21 21 21 21 8 9 22 14 25 26 7 11 23 4 14 12 19 28 12 19 28 5 21 5 21 2 11 23 2 11 23 2 11 23 10 15 10 15 10 15 13 24 13 24 13 24 13 16 13 16 17 29 17 29 11 27 11 27 18 30 18 30 10 27 10 27 6 19 28 6 19 28 6 19 28 3 4 3 4 3 4 18 31 18 31 17 33 17 33 16 33 16 33 35 36 37 35 36 -65.6141 65.0707 -178.2349 85.6266 -37.3173 -153.8533 70.0175 -169.1114 -51.9161 0.1001 -177.3642 88.9773 -146.688 -28.7011 -92.1499 32.1847 150.1717 -0.754 179.1009 -179.5864 0.2685 -58.5934 -178.3718 64.6364 169.4938 49.7154 -67.2764 50.12 -69.6584 173.3498 -166.8249 18.6642 -36.2284 149.2607 81.6236 -92.8874 -157.381 26.3887 -34.6693 149.1005 83.1214 -93.1089 4.0509 -174.6098 178.8166 0.1559 175.0626 -4.0868 0.6647 -178.4846 14.0082 -167.3159 -167.3539 11.3221 -0.8032 179.4958 -179.4436 0.8554 3.0508 -175.5919 179.0147 0.372 167.5039 43.0692 -75.3474 -69.035 166.5303 48.1136 49.4331 -75.0015 166.5818 -31.0583 151.5789 92.4434 -84.9193 -148.8374 33.7999 -0.8495 179.5417 178.2899 -1.3189 0.6264 -179.5559 -179.6754 0.1423 0.1989 -179.6186 179.8062 -0.0112 -0.7224 119.1074 -120.5226 179.4266 -60.7436 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 290.2297999999998 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AuxInfo=1/0/N:21,18,17,16,15,13,11,12,20,10,9,14,8,7,19,6,5,2,3,4,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,15.3,17.1,20.1/rA:38SOOO1O1NCCC3C3C3CC3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2s7;s7;s9;s8;s1;s10s11;s6s12;s9;s10;s15;s16s17;s3s4s14;s5s6;s20;s7;s8;s11;s12;s12;s13;s14;s15;s16;s17;s2;s18;s6;s21;s21;s21;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.239099 0.000000 4.102341 5.104021 0.000000 3.294083 2.968512 2.319007 0.000000 5.055801 5.462047 4.850666 4.978206 0.000000 4.225332 5.277702 2.686868 3.620707 2.318714 0.000000 1.907119 2.500781 5.508144 4.134650 5.090903 5.088110 0.000000 2.881454 1.454512 5.404074 3.669646 4.655637 4.905467 1.551741 0.000000 2.908350 3.849926 6.520082 5.451980 5.084757 5.553214 1.532055 2.565706 0.000000 4.226237 4.263564 7.596295 6.337830 5.466311 6.408094 2.529543 2.908091 1.434247 0.000000 4.238190 2.399805 6.872644 5.062454 5.429439 6.154087 2.507712 1.517454 2.906469 2.473253 0.000000 1.889033 4.047613 3.294573 3.296769 3.441707 2.489314 2.985628 3.454882 3.488444 4.664970 4.816903 0.000000 4.732487 3.652450 7.768182 6.168085 5.743301 6.745862 2.859798 2.505330 2.513744 1.474719 1.361587 5.255855 0.000000 2.954289 3.878842 2.423195 2.466158 2.801832 1.467809 3.784578 3.595550 4.509320 5.432239 4.963313 1.570091 5.672996 0.000000 3.202554 5.057164 6.806329 6.164984 5.405752 5.739788 2.594049 3.845592 1.410409 2.453222 4.312831 3.576025 3.799906 4.905431 0.000000 5.363860 5.677293 8.732055 7.655095 6.099455 7.287438 3.837928 4.304205 2.462231 1.417800 3.751778 5.628939 2.518200 6.492793 2.817326 0.000000 4.608762 6.294484 8.053050 7.511307 6.035266 6.702031 3.887217 4.984867 2.459234 2.837676 5.151199 4.767554 4.312293 6.055727 1.416089 2.440582 0.000000 5.526492 6.555888 8.937962 8.171488 6.361166 7.420413 4.374815 5.171511 2.847209 2.461614 4.928134 5.677152 3.814942 6.765710 2.449495 1.411530 1.412465 0.000000 3.203981 3.756274 1.398237 1.249197 4.174302 2.472670 4.307390 4.037888 5.394043 6.373002 5.490032 2.554646 6.430638 1.520560 5.889012 7.575282 7.171066 7.927074 0.000000 5.101231 5.886576 4.044331 4.728139 1.267483 1.391692 5.582246 5.279495 5.749926 6.367067 6.285233 3.302317 6.712306 2.483272 5.926251 7.063020 6.660021 7.197156 3.708269 0.000000 6.464195 7.381978 4.836473 5.963090 2.465426 2.461137 7.066619 6.804027 7.148151 7.748956 7.777275 4.602694 8.150502 3.839713 7.172295 8.312995 7.769097 8.322291 4.863224 1.525293 0.000000 2.370741 2.641325 6.121601 4.570222 6.185737 6.057524 1.111054 2.148624 2.165786 2.970187 2.785170 3.883943 3.134922 4.689946 3.124429 4.232598 4.351840 4.799908 4.955192 6.644866 8.129657 0.000000 3.094913 2.127141 4.944853 3.497749 3.567004 4.023009 2.182535 1.117228 2.863887 3.199213 2.135885 2.999716 2.950079 2.868419 3.980217 4.460698 5.045991 5.246105 3.595752 4.245801 5.762418 3.072086 0.000000 5.052737 2.529995 7.288040 5.299916 5.989236 6.720227 3.451807 2.227373 3.997293 3.487808 1.094813 5.628576 2.162012 5.538557 5.405469 4.667863 6.228405 5.923599 5.890208 6.845969 8.316321 3.584441 2.766735 0.000000 2.478479 4.390374 4.261968 4.182817 2.967709 2.791464 2.956904 3.452125 2.972531 4.021827 4.583859 1.102309 4.775639 2.179981 2.951144 4.814068 3.964338 4.795327 3.475336 3.130890 4.435720 3.983454 2.878908 5.486991 0.000000 2.412858 5.010999 3.185589 3.825717 4.021517 2.651312 3.869060 4.511758 4.276347 5.542220 5.882135 1.103148 6.263476 2.192917 4.048129 6.391642 5.154184 6.233623 2.916448 3.589645 4.625767 4.652881 4.102261 6.708775 1.797040 0.000000 5.821557 4.518756 8.805436 7.150973 6.512543 7.708084 3.935828 3.510122 3.482781 2.213491 2.139362 6.326171 1.096785 6.689624 4.655811 2.741336 4.926247 4.145464 7.453250 7.565458 8.960069 4.093713 3.914562 2.515441 5.794341 7.334276 0.000000 3.276357 3.329902 3.285923 2.653170 2.418244 2.083782 3.520389 2.942560 4.212727 4.886819 4.159002 2.183931 4.922943 1.103205 4.866340 5.983544 5.961307 6.453433 2.134013 2.570698 4.054458 4.473277 2.032293 4.653656 2.413946 3.080166 5.877755 0.000000 2.710083 5.221427 6.255159 5.861640 5.537015 5.442028 2.808030 4.199543 2.164825 3.443603 4.963927 3.134922 4.675640 4.632917 1.095959 3.913049 2.182664 3.442921 5.500778 5.825580 7.014788 3.286350 4.315743 6.031920 2.736419 3.357244 5.607662 4.837794 0.000000 6.343148 6.248372 9.600355 8.417451 6.681323 8.078850 4.700567 4.921920 3.452859 2.173404 4.068575 6.582652 2.728072 7.313408 3.914127 1.096837 3.436125 2.178203 8.395524 7.743859 8.963327 5.031895 5.073410 4.808362 5.754239 7.394361 2.500535 6.693531 5.009785 0.000000 5.176548 7.222093 8.474276 8.180176 6.573395 7.115802 4.769593 5.954084 3.446865 3.933299 6.221796 5.229676 5.407898 6.608575 2.179087 3.436049 1.095640 2.179949 7.734141 7.076089 8.044415 5.207794 5.967497 7.305219 4.449580 5.403732 6.005764 6.654628 2.510846 4.345258 0.000000 2.873961 0.998600 4.159569 1.988286 5.227995 4.653222 2.778814 2.024804 4.214605 4.870313 3.274578 3.557490 4.464126 3.238346 5.249016 6.270703 6.568748 7.005192 2.851956 5.443863 6.894410 3.031070 2.360239 3.475357 4.118953 4.426093 5.397577 2.891103 5.222358 6.937332 7.409165 0.000000 6.584774 7.624455 9.929004 9.238299 7.099255 8.288448 5.469882 6.230588 3.942745 3.452299 5.890563 6.653331 4.694730 7.738223 3.444320 2.178326 2.180759 1.095537 8.952021 7.957534 8.975638 5.866849 6.266748 6.838102 5.723697 7.147832 4.842298 7.426875 4.351101 2.510195 2.515907 8.089382 0.000000 4.694876 5.959758 2.287059 3.864082 3.240203 1.022219 5.825079 5.732354 6.362572 7.313695 7.053631 3.043669 7.684510 2.146323 6.446096 8.196467 7.428352 8.250374 2.635292 2.113779 2.620452 6.726968 4.925826 7.603369 3.525634 2.865644 8.670573 2.959744 6.009272 9.026315 7.749128 5.223938 9.110333 0.000000 7.156419 7.905286 5.867241 6.794213 2.581858 3.374177 7.531266 7.206320 7.443443 7.871881 8.006637 5.313836 8.262949 4.625870 7.472127 8.294892 7.905614 8.309653 5.761907 2.147734 1.099367 8.625770 6.123966 8.529358 4.952466 5.434832 8.975610 4.642769 7.446849 8.844718 8.182181 7.528655 8.866347 3.683813 0.000000 6.984981 7.672502 4.699913 5.960798 3.183894 2.774110 7.671967 7.282613 7.924896 8.538337 8.299509 5.184630 8.812909 4.167722 8.046278 9.201851 8.737632 9.294508 4.897669 2.183196 1.105411 8.698127 6.247999 8.734312 5.200740 5.193565 9.625624 4.399227 7.851813 9.838009 9.049624 7.108907 9.988692 2.681150 1.793344 0.000000 6.535813 7.907471 4.949278 6.359615 3.190794 2.765604 7.336109 7.295287 7.353228 8.082678 8.346654 4.652512 8.649431 4.169753 7.173148 8.581852 7.724056 8.416218 5.170106 2.182744 1.105440 8.378347 6.318559 8.979318 4.507960 4.424918 9.504210 4.609894 6.888933 9.309008 7.855021 7.372012 9.033028 2.669614 1.793309 1.788967 0.000000 4.579881 5.346451 0.995067 2.409724 5.776559 3.661616 6.013135 5.877794 7.159475 8.242993 7.341052 4.103213 8.326422 3.292580 7.501744 9.441534 8.801259 9.693963 1.975566 4.996794 5.746078 6.487886 5.547574 7.668738 5.125262 3.990067 9.356062 4.052129 6.921733 10.304841 9.237289 4.356221 10.711007 3.227583 6.780302 5.505013 5.865248 0.000000 0.3857828 0.1924547 0.1633574 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= 247 248 248 248 248 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 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= 13530 NPrTT= 68387 LenC2= 11889 LenP2D= 37261. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 5.81D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 241 241 243 243 244 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1333.77365348241 -1333.68399824338 0.089655239031 -1334.05050719179 -0.366508948415 -1334.02366011651 0.026847075280 -1334.19257151398 -0.168911397466 -1334.21893434475 -0.026362830767 -1334.21973252616 -0.000798181411 -1334.21998105100 -0.000248524846 -1334.22001586339 -0.000034812388 -1334.22023112005 -0.000215256658 -1334.22022951726 0.000001602792 -1334.22023210227 -0.000002585017 -1334.22023214469 -0.000000042413 -1334.22023223014 -0.000000085452 -1334.22023223995 -0.000000009810 -1334.22023224025 -0.000000000304 -1334.22023224031 -0.000000000054 -1334.22023224030 0.000000000008 -1334.22023224 18 1.329871036969e+03 -6.864815244232e+03 2.334996117996e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=516428555. IVT= 212162 IEndB= 212162 NGot= 939524096 MDV= 431192554 LenX= 431192554 LenY= 431128609 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.08163870e-01 -1.20509236e+00 1.15968427e+00 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 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.011998396 0.004249713 0.051481695 0.010897116 0.023582566 0.007422776 0.018629983 -0.011306451 0.023777856 -0.011821064 0.063619148 -0.033683162 -0.022703614 0.008170182 -0.067678274 -0.003157112 0.000807645 -0.010504609 -0.013847683 0.010103409 -0.009120657 -0.007794748 0.001221053 -0.004293550 -0.002787689 -0.005667490 0.000006855 0.001610874 0.006469171 -0.006560247 0.012011840 0.011637111 0.001669600 -0.000165402 -0.021680995 -0.010294375 -0.014270764 -0.013831171 -0.003292217 0.015618008 -0.000015258 -0.018126490 -0.000078809 -0.001824757 0.005849104 -0.004529046 -0.001644170 -0.003879556 -0.002401747 -0.008956306 0.006670009 -0.006524645 -0.008516866 -0.004824126 0.009512422 -0.039947837 0.010261233 0.009165618 0.000078690 0.063305280 0.016244447 -0.010505763 -0.005432501 0.009205078 -0.004528069 -0.008949428 -0.004187341 -0.003183682 0.001140708 0.000249553 0.001823841 -0.003896231 -0.000094440 0.003731709 0.002638216 0.001694850 0.005482066 -0.001609950 -0.002165323 0.001679489 -0.003891953 0.007395709 -0.004792387 0.018037927 0.003375861 0.001606941 0.001250463 -0.002143696 0.001117355 -0.004285443 -0.000585532 -0.003763005 0.002745309 0.001386460 -0.001634119 -0.000546446 -0.002515038 -0.003752997 -0.001309967 0.003711559 -0.000628387 0.002397144 -0.002638491 0.001610596 0.000279028 0.001031802 0.003533863 0.003428256 -0.002593677 -0.002168381 0.004214061 -0.002736922 -0.002176455 -0.004396338 0.067678274 0.014856270 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1334.25541512815 -1334.25593784447 -0.000522716328 -1334.25593476516 0.000003079317 -1334.25594065848 -0.000005893324 -1334.25579152887 0.000149129613 -1334.25578922910 0.000002299774 -1334.25579233424 -0.000003105147 -1334.25579229999 0.000000034257 -1334.25579239111 -0.000000091120 -1334.25579239383 -0.000000002719 -1334.25579239416 -0.000000000333 -1334.25579239423 -0.000000000075 -1334.25579239421 0.000000000028 -1334.25579239 13 1.328696744479e+03 -6.793689063864e+03 2.300103886061e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=516428555. IVT= 212162 IEndB= 212162 NGot= 939524096 MDV= 431192554 LenX= 431192554 LenY= 431128609 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.085701 -18.846021 -18.801715 -18.744771 -18.739050 -14.043528 -10.070690 -10.015868 -9.982307 -9.955497 -9.945185 -9.940399 -9.919356 -9.916035 -9.912694 -9.905817 -9.905513 -9.904769 -9.903357 -9.903215 -9.901528 -7.686585 -5.710154 -5.704897 -5.695627 -1.051523 -0.971765 -0.959584 -0.913703 -0.865894 -0.792216 -0.752365 -0.736802 -0.714010 -0.683799 -0.666908 -0.664900 -0.646657 -0.608439 -0.578423 -0.558337 -0.552292 -0.546327 -0.525364 -0.503702 -0.481330 -0.464276 -0.453123 -0.449321 -0.442885 -0.436205 -0.430339 -0.424168 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15.955524 15.955886 15.954607 15.953995 15.954316 15.955077 18.392968 17.452720 17.461094 17.472688 2.512488 2.850963 2.436611 2.490297 2.099252 1.498417 1.659001 1.556405 1.665822 1.597520 1.669787 1.711619 1.647586 1.872891 1.629076 1.575764 1.723388 1.556984 1.540540 1.583693 1.220608 1.832528 1.161458 1.516327 1.882961 1.339419 1.606990 1.335651 1.183000 1.445723 1.696337 1.338515 1.370868 1.550463 1.247972 1.422450 1.600807 1.579218 2.000031 1.327226 1.355306 1.490730 1.414651 2.019875 1.771839 1.611596 2.048329 2.055521 1.208669 2.056270 2.058728 1.228778 2.361709 2.024195 1.926328 1.451072 2.322628 1.417118 1.602338 1.961986 1.837850 1.776935 2.010643 1.777474 1.297839 1.396642 1.792475 1.483524 1.432193 1.516726 1.412356 1.494308 1.936431 1.407735 1.283536 1.202475 1.381068 1.367030 1.308309 1.399277 1.753143 1.253306 1.486670 1.458264 1.694552 1.567537 1.534428 1.795603 1.719918 1.610750 1.262440 1.456354 1.346712 1.474680 1.714171 1.372096 1.338353 1.551187 1.676904 1.372924 1.546640 1.353306 1.453495 1.516548 1.962156 1.545414 1.767095 1.864139 1.813475 1.868668 1.688756 1.871038 1.986082 2.351532 1.599688 2.036763 1.508534 1.595826 2.055286 1.796955 2.227724 2.220925 1.716593 2.330434 2.419322 2.058065 2.160246 2.067104 2.330428 1.833503 2.279934 2.428739 2.358373 2.414790 2.200066 2.184751 2.437495 2.099016 2.372885 1.976726 2.026547 2.580285 2.278024 2.406711 2.858462 2.384899 2.663320 2.720760 2.605051 2.263384 2.321984 2.745144 2.690686 2.633348 2.386976 2.468855 2.299749 2.621622 2.652637 2.467276 2.840254 2.709745 2.740422 2.751959 2.841874 2.929350 2.962103 2.901546 3.012990 2.895651 2.950654 2.983545 2.956437 3.054546 2.984355 3.043713 2.755689 2.764842 2.895207 2.758175 2.938369 2.886379 2.791442 2.797311 2.638868 2.733265 2.655408 2.812674 3.005219 2.772218 2.753987 3.023478 3.119639 2.836928 3.190032 2.977407 3.545894 3.020304 4.816530 5.029776 5.145906 5.017217 13.890683 13.835943 13.871226 29.765295 57.410368 57.406105 57.404922 57.405213 57.405595 57.403920 57.405049 57.393648 57.389408 57.390576 57.394879 57.401254 57.398732 57.390824 57.383133 80.073466 105.853545 105.841915 105.846074 105.844848 495.294733 1.328696744479D+03 PT8465.600S Sat Oct 7 10:57:52 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 S O O O O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.235619 -0.457749 -0.417500 -0.215484 -0.230090 -0.420207 -0.655242 -0.144912 0.329154 0.284204 -0.226391 -0.730020 -0.373780 -0.074109 -0.330403 -0.431417 -0.255226 -0.245739 0.144679 0.242154 -0.801111 0.326072 0.246785 0.257941 0.305978 0.282540 0.236847 0.304056 0.263925 0.242949 0.233272 0.380529 0.232988 0.325678 0.262105 0.242838 0.239940 0.389126 0.00000 -14.04353 -10.07069 -10.01587 -9.98231 -9.95550 -9.94518 -9.94040 -9.91936 -9.91603 -9.91269 -9.90582 -9.90551 -9.90477 -9.90336 -9.90322 -9.90153 -7.68659 -5.71015 -5.70490 -5.69563 -1.05152 -0.97177 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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 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0.79599 0.23409 0.85951 0.80273 0.80407 0.06865 0.12268 0.08542 1.17418 0.81431 0.72487 0.72089 0.88818 0.90614 0.94646 0.17207 0.18880 0.24747 0.50193 0.20079 0.51347 0.27865 0.51026 0.23287 0.50434 0.18169 0.50790 0.23145 0.51480 0.25304 0.50466 0.20579 0.51240 0.23489 0.51582 0.24827 0.51609 0.25667 0.46819 0.14775 0.51611 0.25541 0.48731 0.17382 0.50468 0.22830 0.50495 0.25725 0.50506 0.25991 0.46758 0.13514 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 O O O O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.187588 -0.463108 -0.433898 -0.230848 -0.267742 -0.396210 -0.679510 -0.090789 0.378033 0.309382 -0.223604 -0.702485 -0.362400 -0.065634 -0.372098 -0.413618 -0.249150 -0.242834 0.201462 0.238055 -0.783378 0.297279 0.207885 0.256870 0.313972 0.260650 0.232167 0.289551 0.252716 0.235911 0.227238 0.384066 0.228474 0.338870 0.267021 0.237795 0.235034 0.397287 0.00000 1.71941203e+00 -1.17834706e+00 9.72237126e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.3703 -2.9951 2.4712 5.8461 -102.6282 -136.0345 -128.0728 4.2095 17.0093 -2.3263 19.6169 -13.7893 -5.8276 4.2095 17.0093 -2.3263 156.9018 -97.1513 -78.1525 27.3749 -27.3220 -19.3480 19.8840 9.1519 -17.3458 17.1433 -5159.5481 -2403.5253 -1488.4037 -96.3060 -126.3757 -61.9955 -211.1306 -221.6675 -188.2666 -1115.4668 -1017.6204 -572.7316 50.3405 -69.1593 18.8881 0 -1334.2557924 5.058E-9 6.504E-5 14.5847015,-10.2519994,-4.332702,3.1296833,12.6460167,-1.7295134 C01 [X(C15H17N1O4S1)] 1.719412 -1.1783471 0.9722371 @ -0.000044565 -0.000145317 -0.000125398 -0.000015870 0.000164359 0.000008038 0.000139211 -0.000035578 0.000052471 0.000007248 0.000026517 -0.000055828 -0.000075891 0.000001725 -0.000009688 0.000006350 0.000076861 0.000020881 0.000017350 -0.000125788 0.000274725 -0.000089700 -0.000133580 -0.000302314 0.000000088 0.000027866 -0.000127534 -0.000022598 -0.000032608 -0.000038485 0.000037795 0.000013549 0.000079978 -0.000030989 0.000158972 0.000033173 0.000033968 -0.000027098 0.000059430 0.000016817 -0.000003842 0.000115812 0.000019252 0.000047341 0.000033774 0.000026665 0.000031953 0.000023903 -0.000020353 -0.000018528 -0.000016803 0.000022275 0.000003562 0.000038841 -0.000083988 -0.000028516 -0.000075218 0.000079251 0.000065626 0.000008248 0.000036048 -0.000064257 0.000002854 0.000019853 0.000084958 0.000076929 0.000094548 0.000013875 0.000036518 -0.000032895 -0.000026151 0.000002358 0.000029502 -0.000019318 -0.000039261 -0.000074851 -0.000032381 0.000017167 -0.000019083 -0.000007289 -0.000006317 -0.000067799 0.000013867 -0.000080649 0.000002508 0.000008520 -0.000004602 -0.000001286 -0.000013398 0.000009393 -0.000001692 0.000005428 0.000007103 0.000003266 -0.000037123 -0.000008251 0.000012910 -0.000004883 0.000002659 -0.000007313 -0.000047219 -0.000011552 0.000010061 -0.000006701 0.000007051 -0.000024427 0.000032042 -0.000013520 -0.000000165 0.000010088 0.000003773 -0.000001499 0.000022467 0.000000341 290.2297999999998 AuxInfo=1/0/N:21,18,17,16,15,13,11,12,20,10,9,14,8,7,19,6,5,2,3,4,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,15.3,17.1,20.1/rA:38SOOO1O1NCCC3C3C3CC3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2s7;s7;s9;s8;s1;s10s11;s6s12;s9;s10;s15;s16s17;s3s4s14;s5s6;s20;s7;s8;s11;s12;s12;s13;s14;s15;s16;s17;s2;s18;s6;s21;s21;s21;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000179688 EM64L-G09RevD.01 7-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C15H17NO4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 290.2297999999998 0 1 AuxInfo=1/0/N:21,18,17,16,15,13,11,12,20,10,9,14,8,7,19,6,5,2,3,4,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,15.3,17.1,20.1/rA:38SOOO1O1NCCC3C3C3CC3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2s7;s7;s9;s8;s1;s10s11;s6s12;s9;s10;s15;s16s17;s3s4s14;s5s6;s20;s7;s8;s11;s12;s12;s13;s14;s15;s16;s17;s2;s18;s6;s21;s21;s21;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7941.inp" -scrdir="/scratch/" chk=000179688-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 000179688 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 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000347 0.000093 0.056956 0.019258 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.063719e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1830.6326373893 252 584 252 81 81 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 0 290.2297999999998 AuxInfo=1/0/N:21,18,17,16,15,13,11,12,20,10,9,14,8,7,19,6,5,2,3,4,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,15.3,17.1,20.1/rA:38SOOO1O1NCCC3C3C3CC3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2s7;s7;s9;s8;s1;s10s11;s6s12;s9;s10;s15;s16s17;s3s4s14;s5s6;s20;s7;s8;s11;s12;s12;s13;s14;s15;s16;s17;s2;s18;s6;s21;s21;s21;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.239099 0.000000 4.102342 5.104021 0.000000 3.294084 2.968511 2.319007 0.000000 5.055800 5.462047 4.850666 4.978207 0.000000 4.225332 5.277702 2.686869 3.620707 2.318714 0.000000 1.907119 2.500781 5.508145 4.134650 5.090903 5.088110 0.000000 2.881454 1.454513 5.404075 3.669646 4.655637 4.905467 1.551740 0.000000 2.908349 3.849926 6.520082 5.451980 5.084756 5.553214 1.532055 2.565705 0.000000 4.226237 4.263565 7.596295 6.337830 5.466311 6.408094 2.529543 2.908090 1.434248 0.000000 4.238189 2.399805 6.872644 5.062454 5.429439 6.154087 2.507712 1.517453 2.906469 2.473252 0.000000 1.889032 4.047612 3.294573 3.296769 3.441707 2.489314 2.985627 3.454881 3.488443 4.664969 4.816902 0.000000 4.732487 3.652450 7.768182 6.168084 5.743300 6.745862 2.859798 2.505329 2.513744 1.474718 1.361586 5.255854 0.000000 2.954289 3.878841 2.423196 2.466158 2.801832 1.467809 3.784578 3.595549 4.509319 5.432239 4.963312 1.570091 5.672995 0.000000 3.202553 5.057164 6.806329 6.164984 5.405752 5.739788 2.594049 3.845591 1.410409 2.453222 4.312831 3.576025 3.799906 4.905431 0.000000 5.363860 5.677293 8.732055 7.655095 6.099454 7.287438 3.837928 4.304204 2.462231 1.417800 3.751777 5.628938 2.518200 6.492792 2.817326 0.000000 4.608762 6.294484 8.053051 7.511308 6.035266 6.702031 3.887217 4.984866 2.459235 2.837677 5.151199 4.767554 4.312293 6.055727 1.416089 2.440582 0.000000 5.526491 6.555888 8.937962 8.171488 6.361166 7.420413 4.374814 5.171510 2.847209 2.461614 4.928134 5.677151 3.814942 6.765710 2.449495 1.411529 1.412465 0.000000 3.203982 3.756274 1.398237 1.249198 4.174302 2.472670 4.307391 4.037889 5.394043 6.373003 5.490032 2.554646 6.430637 1.520560 5.889013 7.575282 7.171066 7.927073 0.000000 5.101231 5.886576 4.044331 4.728139 1.267483 1.391692 5.582247 5.279495 5.749926 6.367068 6.285233 3.302318 6.712306 2.483272 5.926252 7.063020 6.660022 7.197156 3.708269 0.000000 6.464196 7.381979 4.836473 5.963090 2.465426 2.461137 7.066620 6.804027 7.148150 7.748957 7.777275 4.602695 8.150501 3.839713 7.172295 8.312995 7.769097 8.322291 4.863224 1.525293 0.000000 2.370741 2.641326 6.121602 4.570223 6.185737 6.057524 1.111054 2.148624 2.165786 2.970187 2.785170 3.883943 3.134922 4.689946 3.124429 4.232599 4.351841 4.799909 4.955192 6.644866 8.129658 0.000000 3.094913 2.127141 4.944853 3.497749 3.567004 4.023008 2.182535 1.117229 2.863887 3.199213 2.135885 2.999715 2.950079 2.868418 3.980217 4.460698 5.045991 5.246104 3.595751 4.245801 5.762418 3.072087 0.000000 5.052737 2.529995 7.288041 5.299916 5.989237 6.720227 3.451807 2.227373 3.997293 3.487808 1.094813 5.628576 2.162012 5.538557 5.405469 4.667863 6.228405 5.923599 5.890208 6.845969 8.316321 3.584441 2.766736 0.000000 2.478479 4.390374 4.261969 4.182817 2.967708 2.791465 2.956903 3.452124 2.972530 4.021827 4.583858 1.102309 4.775638 2.179980 2.951144 4.814067 3.964338 4.795327 3.475336 3.130890 4.435720 3.983454 2.878907 5.486990 0.000000 2.412858 5.010998 3.185590 3.825717 4.021517 2.651312 3.869060 4.511757 4.276346 5.542220 5.882134 1.103148 6.263475 2.192917 4.048129 6.391641 5.154184 6.233623 2.916448 3.589645 4.625767 4.652881 4.102260 6.708774 1.797041 0.000000 5.821556 4.518757 8.805437 7.150973 6.512543 7.708084 3.935828 3.510122 3.482781 2.213490 2.139362 6.326171 1.096785 6.689623 4.655811 2.741335 4.926247 4.145463 7.453250 7.565459 8.960069 4.093713 3.914563 2.515442 5.794341 7.334276 0.000000 3.276357 3.329902 3.285922 2.653170 2.418244 2.083782 3.520390 2.942561 4.212727 4.886820 4.159002 2.183931 4.922943 1.103204 4.866341 5.983544 5.961308 6.453433 2.134012 2.570698 4.054458 4.473278 2.032293 4.653656 2.413946 3.080165 5.877755 0.000000 2.710082 5.221427 6.255159 5.861640 5.537014 5.442028 2.808030 4.199543 2.164825 3.443604 4.963927 3.134922 4.675640 4.632916 1.095960 3.913050 2.182664 3.442922 5.500778 5.825580 7.014788 3.286351 4.315743 6.031921 2.736418 3.357243 5.607663 4.837794 0.000000 6.343148 6.248373 9.600356 8.417452 6.681324 8.078851 4.700568 4.921920 3.452860 2.173405 4.068576 6.582652 2.728073 7.313408 3.914127 1.096837 3.436125 2.178202 8.395524 7.743859 8.963327 5.031896 5.073411 4.808363 5.754239 7.394361 2.500535 6.693532 5.009785 0.000000 5.176547 7.222093 8.474276 8.180176 6.573394 7.115802 4.769593 5.954083 3.446865 3.933299 6.221796 5.229676 5.407898 6.608575 2.179087 3.436049 1.095640 2.179950 7.734141 7.076089 8.044415 5.207794 5.967496 7.305219 4.449580 5.403732 6.005764 6.654629 2.510846 4.345258 0.000000 2.873961 0.998599 4.159569 1.988286 5.227996 4.653222 2.778814 2.024805 4.214604 4.870313 3.274578 3.557489 4.464125 3.238346 5.249015 6.270702 6.568748 7.005191 2.851956 5.443863 6.894410 3.031069 2.360239 3.475357 4.118953 4.426092 5.397577 2.891103 5.222358 6.937332 7.409164 0.000000 6.584773 7.624456 9.929004 9.238300 7.099256 8.288449 5.469882 6.230588 3.942746 3.452300 5.890564 6.653331 4.694731 7.738223 3.444320 2.178327 2.180759 1.095538 8.952022 7.957535 8.975638 5.866850 6.266748 6.838103 5.723697 7.147832 4.842298 7.426875 4.351102 2.510195 2.515907 8.089382 0.000000 4.694877 5.959758 2.287059 3.864083 3.240203 1.022220 5.825080 5.732355 6.362572 7.313695 7.053631 3.043670 7.684510 2.146323 6.446096 8.196467 7.428352 8.250373 2.635292 2.113779 2.620452 6.726968 4.925826 7.603369 3.525634 2.865644 8.670574 2.959744 6.009272 9.026315 7.749128 5.223939 9.110333 0.000000 7.156419 7.905286 5.867241 6.794213 2.581857 3.374177 7.531266 7.206320 7.443443 7.871881 8.006637 5.313837 8.262949 4.625870 7.472127 8.294892 7.905614 8.309652 5.761907 2.147734 1.099367 8.625770 6.123965 8.529359 4.952466 5.434832 8.975610 4.642769 7.446849 8.844719 8.182181 7.528655 8.866348 3.683813 0.000000 6.984981 7.672502 4.699913 5.960798 3.183894 2.774109 7.671967 7.282613 7.924896 8.538337 8.299509 5.184630 8.812909 4.167722 8.046278 9.201851 8.737633 9.294508 4.897668 2.183196 1.105411 8.698127 6.247998 8.734312 5.200740 5.193564 9.625624 4.399226 7.851813 9.838009 9.049624 7.108908 9.988692 2.681149 1.793344 0.000000 6.535813 7.907471 4.949278 6.359615 3.190794 2.765604 7.336110 7.295287 7.353228 8.082678 8.346654 4.652513 8.649431 4.169753 7.173149 8.581852 7.724057 8.416218 5.170106 2.182744 1.105440 8.378347 6.318559 8.979319 4.507960 4.424919 9.504210 4.609894 6.888934 9.309008 7.855022 7.372012 9.033029 2.669614 1.793308 1.788967 0.000000 4.579882 5.346451 0.995067 2.409725 5.776560 3.661617 6.013136 5.877795 7.159475 8.242994 7.341053 4.103213 8.326422 3.292581 7.501745 9.441534 8.801260 9.693963 1.975567 4.996795 5.746079 6.487886 5.547575 7.668739 5.125262 3.990067 9.356062 4.052129 6.921733 10.304842 9.237290 4.356221 10.711008 3.227583 6.780302 5.505013 5.865248 0.000000 C15H17NO4S 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 0 290.2297999999998 AuxInfo=1/0/N:21,18,17,16,15,13,11,12,20,10,9,14,8,7,19,6,5,2,3,4,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,15.3,17.1,20.1/rA:38SOOO1O1NCCC3C3C3CC3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2s7;s7;s9;s8;s1;s10s11;s6s12;s9;s10;s15;s16s17;s3s4s14;s5s6;s20;s7;s8;s11;s12;s12;s13;s14;s15;s16;s17;s2;s18;s6;s21;s21;s21;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3857828 0.1924547 0.1633574 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= 13530 NPrTT= 68387 LenC2= 11889 LenP2D= 37261. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 5.81D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 246 246 246 246 246 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1333.82245554830 -1333.24366619350 0.578789354808 -1333.75123789718 -0.507571703683 -1331.60016042343 2.151077473750 -1334.14983190011 -2.549671476680 -1334.18896194143 -0.039130041327 -1334.25447003646 -0.065508095021 -1334.25573763975 -0.001267603295 -1334.25596325994 -0.000225620185 -1334.25603322894 -0.000069969002 -1334.25603943320 -0.000006204265 -1334.25579258914 0.000246844067 -1334.25579154154 0.000001047592 -1334.25579319617 -0.000001654624 -1334.25579326867 -0.000000072502 -1334.25579333070 -0.000000062029 -1334.25579333603 -0.000000005330 -1334.25579333637 -0.000000000342 -1334.25579333643 -0.000000000058 -1334.25579333644 -0.000000000011 -1334.25579334 20 1.328696698659e+03 -6.793689056492e+03 2.300103927107e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=516428971. IVT= 212578 IEndB= 212578 NGot= 939524096 MDV= 431192138 LenX= 431192138 LenY= 431128193 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= 31878 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= 939523460 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=516227719. 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= 31878 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= 1.39D-14 1.00D-09 XBig12= 3.31D+02 6.77D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.39D-14 1.00D-09 XBig12= 1.15D+02 2.44D+00. 114 vectors produced by pass 2 Test12= 1.39D-14 1.00D-09 XBig12= 3.75D-01 4.89D-02. 114 vectors produced by pass 3 Test12= 1.39D-14 1.00D-09 XBig12= 1.93D-04 1.02D-03. 89 vectors produced by pass 4 Test12= 1.39D-14 1.00D-09 XBig12= 3.54D-08 1.63D-05. 11 vectors produced by pass 5 Test12= 1.39D-14 1.00D-09 XBig12= 4.18D-12 2.81D-07. 3 vectors produced by pass 6 Test12= 1.39D-14 1.00D-09 XBig12= 1.49D-15 3.22D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 559 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 197.47 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 226.595 -25.585 194.745 -18.088 -18.578 171.060 377.406 -67.472 375.131 -57.616 -58.544 349.073 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3691.200S Sat Oct 7 11:13:26 2017 -88.08567 -18.84603 -18.80170 -18.74478 -18.73907 -14.04354 -10.07068 -10.01588 -9.98231 -9.95551 -9.94518 -9.94041 -9.91936 -9.91604 -9.91269 -9.90582 -9.90551 -9.90477 -9.90336 -9.90322 -9.90153 -7.68656 -5.71013 -5.70487 -5.69560 -1.05152 -0.97177 -0.95959 -0.91371 -0.86590 -0.79222 -0.75237 -0.73681 -0.71401 -0.68380 -0.66691 -0.66490 -0.64666 -0.60844 -0.57842 -0.55834 -0.55230 -0.54633 -0.52536 -0.50371 -0.48134 -0.46428 -0.45313 -0.44932 -0.44289 -0.43621 -0.43034 -0.42417 -0.41138 -0.39848 -0.39061 -0.38590 -0.37817 -0.37702 -0.37224 -0.36826 -0.36256 -0.35951 -0.35073 -0.34203 -0.33054 -0.32736 -0.31580 -0.31208 -0.30671 -0.30237 -0.28245 -0.26846 -0.26362 -0.25535 -0.23582 -0.22387 -0.21470 -0.21182 -0.20342 -0.18913 -0.08616 -0.06572 -0.04050 -0.03613 -0.00089 0.00775 0.01488 0.01539 0.05601 0.07478 0.08619 0.09338 0.09572 0.10068 0.10671 0.11264 0.12111 0.12954 0.13113 0.13594 0.14055 0.14323 0.14753 0.15584 0.15910 0.17026 0.17376 0.17457 0.18317 0.18756 0.19298 0.20796 0.21552 0.21978 0.23333 0.23675 0.24249 0.24845 0.24960 0.25907 0.26243 0.26611 0.26892 0.27621 0.29144 0.29316 0.30384 0.30832 0.31226 0.32199 0.32916 0.34447 0.34936 0.35169 0.35686 0.36659 0.36823 0.37594 0.38090 0.38203 0.38786 0.38954 0.39699 0.40467 0.41009 0.41678 0.42679 0.42876 0.43677 0.43801 0.44982 0.45748 0.47089 0.47485 0.48934 0.50055 0.50693 0.51358 0.52257 0.53797 0.55066 0.56091 0.56584 0.56920 0.57703 0.58991 0.60892 0.61482 0.61983 0.62772 0.63615 0.65058 0.66194 0.67171 0.69533 0.71470 0.73111 0.74220 0.74928 0.76283 0.77575 0.78415 0.79405 0.79851 0.82431 0.82900 0.83816 0.85840 0.87157 0.91147 0.92376 0.93229 0.93490 0.95418 0.95781 0.97941 0.99767 1.00147 1.01788 1.02487 1.03901 1.04860 1.06859 1.07598 1.08599 1.09495 1.13492 1.14479 1.15409 1.17578 1.19136 1.19970 1.23038 1.23615 1.24777 1.29512 1.31444 1.33708 1.38256 1.43684 1.44852 1.48531 1.59621 1.67163 1.69326 1.76907 5.16023 5.21538 5.27655 7.49456 22.30280 22.35250 22.40154 22.48216 22.56387 22.56972 22.58514 22.59662 22.60166 22.60764 22.65719 22.68769 22.71540 22.74454 22.79148 31.47312 41.41937 41.51279 41.53922 41.56451 191.74420 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 O O O O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.187668 -0.463047 -0.433944 -0.230959 -0.267735 -0.396114 -0.679917 -0.090792 0.377979 0.309243 -0.223570 -0.702582 -0.362353 -0.065559 -0.372060 -0.413509 -0.249171 -0.242828 0.201684 0.237949 -0.783323 0.297454 0.207884 0.256854 0.313998 0.260637 0.232208 0.289528 0.252702 0.235875 0.227266 0.384069 0.228489 0.338858 0.267016 0.237770 0.235035 0.397296 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 S O O O O N C C C C C C C C C C C C C C C 0.187668 -0.078978 -0.036648 -0.230959 -0.267735 -0.057256 -0.382463 0.117092 0.377979 0.309243 0.033284 -0.127946 -0.130145 0.223968 -0.119359 -0.177634 -0.021905 -0.014339 0.201684 0.237949 -0.043501 0.00000 1.73393780e+00 1.09193782e+00 -1.04445818e+00 2.26594963e+02 -2.55850859e+01 1.94745006e+02 -1.80878776e+01 -1.85775220e+01 1.71059541e+02 -94.3830 -11.5057 -6.1661 -0.0006 0.0006 0.0009 4.0152 21.7796 27.8962 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 -94.3793 21.5947 27.8296 36.6667 56.6802 65.2341 80.0201 90.4829 108.5540 125.9104 150.0321 179.8405 205.4643 208.1951 256.8353 274.9231 286.9726 306.2913 332.7517 364.3862 365.9304 385.4803 413.3181 447.8868 495.7904 503.3217 510.0919 543.0665 553.9136 557.7032 568.9226 591.0467 605.5094 622.5699 626.8730 665.0990 686.5010 706.0850 709.5558 751.3018 765.4175 778.4044 794.7634 813.4063 870.6410 893.5903 899.9718 943.0969 953.8226 966.4215 970.3974 974.5687 986.2927 993.0297 1033.1858 1035.1177 1039.1189 1063.8899 1082.9102 1103.6785 1117.2665 1157.7122 1172.3379 1174.1486 1180.1536 1201.8679 1220.2004 1225.9533 1237.2220 1239.6754 1252.1003 1274.7207 1294.6503 1312.0637 1313.8968 1333.7465 1351.8764 1377.2867 1380.0883 1398.5556 1432.6798 1439.9448 1441.4938 1466.4659 1475.0890 1476.1451 1572.7518 1608.8519 1620.4961 1647.6197 1661.6370 2891.5611 2978.8771 2992.4245 3029.9712 3058.2014 3078.4257 3110.7241 3119.6017 3123.5274 3127.9023 3136.3611 3141.5411 3161.2221 3165.6349 3424.5123 3524.9208 3548.1001 1.0382 6.6074 6.6377 6.5434 5.4938 6.0173 4.0100 5.2984 6.5834 5.7032 5.3507 3.2742 6.3884 4.3450 7.5226 6.1740 4.8653 4.2467 3.9685 5.5907 5.6559 4.9571 3.7902 3.4386 3.8965 4.2357 4.0566 1.2373 2.9115 2.6017 2.4698 1.5507 1.4294 5.8770 2.7777 3.7486 4.1760 2.8395 4.5707 1.3318 4.9563 2.7147 2.3549 2.7381 3.3702 1.5945 2.9978 3.6510 1.9623 1.8360 1.6113 1.4390 3.6739 1.3948 3.5708 1.6865 2.4087 2.8722 1.9711 2.0232 3.2889 1.2615 1.1434 1.2833 1.5245 1.4070 1.3434 1.6451 1.3549 1.2251 1.3120 1.4625 1.5441 1.6082 1.4752 1.4525 1.7645 1.2547 4.1411 1.6144 1.1058 2.3399 1.2595 1.0469 1.7015 2.5997 6.5130 6.5223 6.6101 7.6011 8.8416 1.0784 1.0824 1.0379 1.0579 1.0832 1.0982 1.1073 1.0865 1.0875 1.0886 1.0985 1.0935 1.1005 1.0982 1.0669 1.0643 1.0783 0.0054 0.0018 0.0030 0.0052 0.0104 0.0151 0.0151 0.0256 0.0457 0.0533 0.0710 0.0624 0.1589 0.1110 0.2924 0.2749 0.2361 0.2347 0.2589 0.4374 0.4462 0.4340 0.3815 0.4064 0.5643 0.6322 0.6219 0.2150 0.5263 0.4768 0.4710 0.3192 0.3088 1.3421 0.6431 0.9770 1.1596 0.8341 1.3558 0.4429 1.7108 0.9691 0.8764 1.0674 1.5052 0.7502 1.4306 1.9133 1.0519 1.0103 0.8940 0.8053 2.1057 0.8104 2.2458 1.0647 1.5324 1.9154 1.3619 1.4520 2.4189 0.9962 0.9259 1.0424 1.2510 1.1974 1.1784 1.4568 1.2219 1.1093 1.2119 1.4001 1.5249 1.6312 1.5004 1.5223 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