Gaussian 09 GINC-KIMIK2030 CBGUSER 000016421 EM64L-G09RevD.01 21-Apr-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 309.19286099999977 0 1 AuxInfo=1/0/N:21,12,17,13,14,10,11,19,20,15,16,18,9,8,7,5,6,4,3,2,1/E:(4,5)(6,7)(8,9)(10,11)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,17.1,20.4,21.1/rA:35S1P4OOO1O1NC3C3C3C3CC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:s1;s2;s2;;;s5s6;s2;s3;s8;s8;s4;s10;s11;s9;s9;s13s14;s7;s15s18;s16s18;s12;s10;s11;s12;s12;s13;s14;s15;s16;s17;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1675.inp" -scrdir="/scratch/" chk=000016421.chk nprocshared=4 mem=7GB #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 000016421 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 32 31 16 16 16 16 14 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 31.9720718 30.9737634 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 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 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 2 3 4 5 6 7 8 8 9 9 10 10 11 11 12 12 12 13 13 14 14 15 15 16 16 17 18 18 19 20 21 21 21 2 3 4 8 9 12 7 7 18 10 11 15 16 13 22 14 23 21 24 25 17 26 17 27 19 28 20 29 30 19 20 31 32 33 34 35 1.9629 1.6336 1.6365 1.784 1.3611 1.4185 1.2548 1.2548 1.4199 1.3862 1.3862 1.3949 1.395 1.3948 1.0851 1.3949 1.0847 1.5139 1.0933 1.0939 1.3947 1.0861 1.3949 1.0861 1.3948 1.0825 1.395 1.0866 1.086 1.3947 1.3949 1.0871 1.0871 1.0936 1.095 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 1 3 3 4 2 2 5 5 6 2 2 10 3 3 15 8 8 13 8 8 14 4 4 4 21 21 24 10 10 17 11 11 17 9 9 19 9 9 20 13 13 14 7 7 19 15 15 18 16 16 18 12 12 12 33 33 34 2 2 2 2 2 2 3 4 7 7 7 8 8 8 9 9 9 10 10 10 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 3 4 8 4 8 8 9 12 6 18 18 10 11 11 15 16 16 13 22 22 14 23 23 21 24 25 24 25 25 17 26 26 17 27 27 19 28 28 20 29 29 14 30 30 19 20 20 18 31 31 18 32 32 33 34 35 34 35 35 112.8041 112.0321 123.2064 98.346 104.4202 102.7919 127.1707 120.3217 122.0231 118.9888 118.9881 119.3874 119.3545 121.258 119.9841 120.0238 119.9921 119.375 121.5844 119.0256 119.3611 121.5304 119.107 109.0097 109.9888 109.5991 109.332 110.0598 108.8412 120.0024 119.9997 119.9972 120.0052 120.0072 119.9875 120.0095 123.0678 116.8996 119.9939 120.2881 119.718 119.9983 120.0038 119.9978 120.0473 119.9486 120.004 119.9995 118.0181 121.9815 120.001 117.9571 122.0419 110.949 110.6014 110.6098 108.8266 108.8455 106.8955 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 4 8 1 3 8 1 1 3 3 4 4 2 2 2 2 2 5 5 6 6 2 2 11 11 2 2 10 10 3 3 16 16 3 3 15 15 8 8 22 22 8 8 23 23 4 4 4 24 24 24 25 25 25 10 10 26 26 11 11 27 27 9 9 28 28 9 9 29 29 7 7 20 20 7 7 19 19 2 2 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 3 3 3 4 4 4 8 8 8 8 8 8 9 9 12 12 12 18 18 18 18 10 10 10 10 11 11 11 11 15 15 15 15 16 16 16 16 13 13 13 13 14 14 14 14 21 21 21 21 21 21 21 21 21 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 20 9 9 9 12 12 12 10 11 10 11 10 11 15 16 21 24 25 19 20 19 20 13 22 13 22 14 23 14 23 19 28 19 28 20 29 20 29 17 26 17 26 17 27 17 27 33 34 35 33 34 35 33 34 35 14 30 14 30 13 30 13 30 18 31 18 31 18 32 18 32 15 31 15 31 16 32 16 32 76.1771 -165.5956 -60.0038 -74.247 166.9397 59.9972 -160.2862 19.6835 -30.0007 149.969 72.2428 -107.7875 0.0066 179.9806 179.9971 -60.1418 59.4818 0.019 179.9519 179.9867 -0.0803 179.9807 -1.4441 0.0116 178.5868 -179.9729 0.4841 -0.0038 -179.5467 179.9913 -1.8144 0.0173 178.2115 -179.9859 0.0107 -0.0119 179.9847 -0.0101 179.6743 -178.6221 1.0624 -0.0055 -179.8835 179.5486 -0.3294 -179.981 -59.1129 59.1214 59.7525 -179.3794 -61.1451 -59.7492 61.1189 179.3532 0.001 179.9031 -179.6834 0.2187 0.0068 -179.8953 179.8849 -0.0172 -0.0219 179.6328 -178.3251 1.3297 0.0112 -179.991 -179.9854 0.0124 179.9542 0.3135 0.0213 -179.6195 -179.9489 0.0534 -0.0159 179.9864 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 183 210 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 35 35 35 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= 13203 NPrTT= 66184 LenC2= 11268 LenP2D= 34751. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 4.68D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Using GEDIIS/GDIIS optimizer. local minimum Step number 34 out of a maximum of 183 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00063 0.00167 0.00182 0.00574 0.00627 0.00943 0.01429 0.01885 0.01942 0.02123 0.02149 0.02156 0.02156 0.02157 0.02158 0.02158 0.02160 0.02163 0.02170 0.02171 0.02187 0.02235 0.02260 0.02305 0.02393 0.05575 0.05695 0.05714 0.05860 0.08102 0.10297 0.10971 0.11376 0.12515 0.13500 0.14732 0.15948 0.15985 0.15996 0.16001 0.16004 0.16009 0.16021 0.16035 0.16125 0.16145 0.16214 0.16339 0.17895 0.21681 0.22005 0.22027 0.22166 0.22399 0.23349 0.23702 0.24173 0.24532 0.25014 0.25038 0.25179 0.25907 0.28619 0.28879 0.31671 0.34255 0.34336 0.34374 0.34440 0.34578 0.35152 0.35163 0.35222 0.35266 0.35275 0.35323 0.35435 0.35526 0.35875 0.37660 0.41668 0.42396 0.42464 0.42624 0.42802 0.43012 0.43948 0.45678 0.46480 0.46513 0.46524 0.46691 0.46988 0.47248 0.48051 0.50619 0.58307 0.81486 0.81704 RFO step: Lambda=-3.51684061D-08. 1 2 3 0.00173150 0.00000160 0.00000000 0.00000041 0.00000003 0.00000003 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 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 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 3.89706 3.40711 3.25398 3.48005 2.64060 2.82930 2.44492 2.44531 2.78752 2.67596 2.67020 2.68345 2.68341 2.66689 2.06801 2.66901 2.07183 2.88188 2.09180 2.08886 2.67478 2.06918 2.67242 2.06893 2.65682 2.06606 2.65091 2.06632 2.07011 2.66916 2.67421 2.06547 2.06526 2.08929 2.08454 2.08410 2.01495 2.06725 2.07361 1.65295 1.81696 1.77463 2.19559 2.06872 2.16061 2.06199 2.06059 2.08346 2.08130 2.11842 2.17082 2.00708 2.10512 2.07601 2.09993 2.10724 2.07944 2.09210 2.11163 1.85291 1.89616 1.88811 1.95703 1.95855 1.90820 2.09808 2.08906 2.09604 2.09544 2.08987 2.09787 2.08468 2.10809 2.09029 2.09405 2.07158 2.11756 2.09895 2.09165 2.09258 2.08081 2.08033 2.12204 2.08416 2.11692 2.08210 2.07628 2.12223 2.08467 1.91245 1.93496 1.93345 1.89204 1.89444 1.89554 0.89556 3.07099 -1.40921 0.77001 -1.36523 3.07719 -3.13370 0.00777 -0.86343 2.27803 0.84615 -2.29557 0.15525 -3.00598 -2.96240 -0.85444 1.21533 0.00382 -3.13866 -3.13896 0.00175 3.13767 -0.00362 -0.00380 3.13810 -3.13671 0.01101 0.00475 -3.13071 3.11305 -0.04531 -0.00787 3.11695 -3.11319 0.02489 0.00958 -3.13553 0.00007 -3.14075 3.14136 0.00053 -0.00198 3.14145 3.13342 -0.00634 -3.13028 -1.04259 1.06320 1.08471 -3.11079 -1.00500 -1.07099 1.01670 3.12249 0.00263 -3.13905 -3.13974 0.00177 -0.00166 3.14002 3.13809 -0.00342 0.00154 3.14105 -3.12346 0.01605 -0.00484 3.13903 3.14036 0.00105 -3.13935 0.00429 0.00315 -3.13640 3.14101 -0.00281 -0.00148 3.13788 -0.00002 -0.00002 0.00008 0.00000 0.00000 0.00007 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00003 0.00001 0.00000 -0.00004 -0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00002 0.00003 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00026 0.00018 0.00001 0.00000 0.00016 -0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00002 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 -0.00018 0.00023 0.00007 -0.00009 0.00020 -0.00026 -0.00022 0.00002 -0.00001 0.00000 0.00001 -0.00004 0.00005 -0.00001 0.00003 -0.00002 -0.00001 0.00001 0.00003 -0.00004 0.00001 0.00002 -0.00003 -0.00012 -0.00007 0.00003 0.00011 0.00000 0.00004 0.00000 -0.00003 0.00003 0.00001 -0.00001 0.00000 0.00001 0.00003 -0.00003 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00002 0.00001 -0.00001 0.00000 0.00007 0.00000 -0.00001 -0.00002 -0.00003 -0.00001 0.00145 0.00158 0.00131 -0.00004 0.00014 -0.00001 0.00021 0.00033 0.00021 0.00033 0.00008 0.00020 -0.00048 -0.00041 -0.00125 -0.00122 -0.00119 -0.00003 -0.00005 -0.00009 -0.00011 0.00015 0.00002 0.00003 -0.00010 -0.00015 -0.00008 -0.00003 0.00004 0.00000 -0.00002 -0.00008 -0.00010 0.00000 0.00000 0.00008 0.00008 -0.00002 -0.00003 0.00012 0.00010 0.00001 0.00004 -0.00006 -0.00003 -0.00021 -0.00020 -0.00022 -0.00011 -0.00010 -0.00012 -0.00025 -0.00023 -0.00025 0.00000 -0.00003 0.00001 -0.00002 0.00000 0.00003 -0.00003 0.00000 0.00003 0.00002 0.00005 0.00004 -0.00002 -0.00001 -0.00002 -0.00001 0.00001 0.00002 0.00002 0.00004 -0.00001 -0.00003 -0.00003 -0.00004 -0.00010 -0.00006 0.00005 0.00000 0.00001 0.00007 0.00000 0.00000 -0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00009 -0.00002 0.00010 0.00006 -0.00003 -0.00002 -0.00008 -0.00008 0.00005 -0.00002 -0.00002 -0.00004 0.00000 0.00004 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00004 0.00005 -0.00004 -0.00003 0.00002 0.00003 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00002 -0.00002 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00005 -0.00001 0.00003 -0.00001 0.00002 0.00001 0.00081 0.00078 0.00077 0.00032 0.00039 0.00042 -0.00009 -0.00014 -0.00016 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0.00002 0.00002 -0.00001 -0.00001 -0.00001 0.00004 -0.00002 -0.00001 0.00003 -0.00002 -0.00016 -0.00002 0.00000 0.00008 0.00002 0.00008 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00001 0.00000 0.00005 -0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00001 0.00002 -0.00003 0.00000 0.00000 0.00226 0.00237 0.00209 0.00028 0.00054 0.00041 0.00012 0.00019 0.00005 0.00011 -0.00003 0.00003 -0.00099 -0.00080 0.00005 0.00004 0.00012 -0.00015 -0.00018 -0.00020 -0.00023 0.00008 -0.00006 0.00001 -0.00013 -0.00005 0.00002 0.00001 0.00008 0.00013 0.00015 -0.00008 -0.00005 -0.00013 -0.00010 0.00005 0.00009 -0.00004 -0.00002 0.00010 0.00012 -0.00001 0.00002 -0.00008 -0.00005 0.00008 0.00005 0.00006 0.00016 0.00013 0.00014 -0.00001 -0.00004 -0.00004 0.00004 0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00004 -0.00001 0.00004 0.00000 0.00001 -0.00002 0.00000 -0.00001 -0.00003 -0.00004 -0.00001 0.00002 0.00002 0.00006 -0.00001 0.00000 -0.00004 -0.00003 3.89697 3.40731 3.25421 3.48006 2.64061 2.82953 2.44490 2.44531 2.78747 2.67595 2.67017 2.68345 2.68342 2.66689 2.06802 2.66902 2.07184 2.88183 2.09178 2.08885 2.67478 2.06918 2.67243 2.06893 2.65682 2.06607 2.65090 2.06631 2.07011 2.66915 2.67422 2.06548 2.06526 2.08929 2.08455 2.08410 2.01468 2.06746 2.07377 1.65291 1.81713 1.77435 2.19529 2.06866 2.16065 2.06197 2.06057 2.08339 2.08135 2.11845 2.17084 2.00706 2.10511 2.07600 2.09996 2.10722 2.07944 2.09212 2.11161 1.85276 1.89613 1.88811 1.95711 1.95857 1.90828 2.09808 2.08904 2.09606 2.09544 2.08986 2.09788 2.08469 2.10814 2.09024 2.09405 2.07157 2.11756 2.09895 2.09166 2.09258 2.08081 2.08034 2.12204 2.08416 2.11691 2.08211 2.07629 2.12222 2.08468 1.91247 1.93495 1.93347 1.89201 1.89443 1.89554 0.89782 3.07335 -1.40712 0.77029 -1.36469 3.07760 -3.13357 0.00796 -0.86338 2.27815 0.84612 -2.29553 0.15425 -3.00678 -2.96235 -0.85440 1.21545 0.00367 -3.13884 -3.13916 0.00152 3.13774 -0.00368 -0.00378 3.13798 -3.13676 0.01103 0.00477 -3.13063 3.11318 -0.04516 -0.00794 3.11690 -3.11332 0.02479 0.00963 -3.13544 0.00003 -3.14077 3.14146 0.00065 -0.00199 3.14147 3.13333 -0.00639 -3.13020 -1.04254 1.06326 1.08488 -3.11065 -1.00486 -1.07100 1.01666 3.12246 0.00267 -3.13904 -3.13972 0.00176 -0.00167 3.14004 3.13804 -0.00343 0.00158 3.14105 -3.12344 0.01603 -0.00484 3.13903 3.14033 0.00101 -3.13936 0.00431 0.00317 -3.13635 3.14100 -0.00281 -0.00153 3.13785 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000079 0.000011 0.007307 0.001731 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.597264e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 2 2 3 4 5 6 7 8 8 9 9 10 10 11 11 12 12 12 13 13 14 14 15 15 16 16 17 18 18 19 20 21 21 21 2 3 4 8 9 12 7 7 18 10 11 15 16 13 22 14 23 21 24 25 17 26 17 27 19 28 20 29 30 19 20 31 32 33 34 35 2.0622 1.803 1.7219 1.8416 1.3973 1.4972 1.2938 1.294 1.4751 1.4161 1.413 1.42 1.42 1.4113 1.0943 1.4124 1.0964 1.525 1.1069 1.1054 1.4154 1.095 1.4142 1.0948 1.4059 1.0933 1.4028 1.0934 1.0955 1.4125 1.4151 1.093 1.0929 1.1056 1.1031 1.1029 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 1 1 3 3 4 2 2 5 5 6 2 2 10 3 3 15 8 8 13 8 8 14 4 4 4 21 21 24 10 10 17 11 11 17 9 9 19 9 9 20 13 13 14 7 7 19 15 15 18 16 16 18 12 12 12 33 33 34 2 2 2 2 2 2 3 4 7 7 7 8 8 8 9 9 9 10 10 10 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 3 4 8 4 8 8 9 12 6 18 18 10 11 11 15 16 16 13 22 22 14 23 23 21 24 25 24 25 25 17 26 26 17 27 27 19 28 28 20 29 29 14 30 30 19 20 20 18 31 31 18 32 32 33 34 35 34 35 35 115.4479 118.4448 118.809 94.7072 104.1043 101.6788 125.7979 118.5289 123.7936 118.1433 118.063 119.3737 119.2495 121.3768 124.379 114.997 120.6144 118.9468 120.3171 120.7361 119.1433 119.8682 120.9876 106.1641 108.6418 108.181 112.1295 112.2167 109.332 120.2112 119.6945 120.0943 120.0601 119.7406 120.1992 119.4436 120.7848 119.7646 119.9801 118.6926 121.327 120.2612 119.8429 119.8959 119.2219 119.1941 121.584 119.4136 121.2906 119.2956 118.9622 121.595 119.4427 109.5754 110.8651 110.7784 108.406 108.5431 108.6064 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 4 8 1 3 8 1 1 3 3 4 4 2 2 2 2 2 5 5 6 6 2 2 11 11 2 2 10 10 3 3 16 16 3 3 15 15 8 8 22 22 8 8 23 23 4 4 4 24 24 24 25 25 25 10 10 26 26 11 11 27 27 9 9 28 28 9 9 29 29 7 7 20 20 7 7 19 2 2 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 3 3 3 4 4 4 8 8 8 8 8 8 9 9 12 12 12 18 18 18 18 10 10 10 10 11 11 11 11 15 15 15 15 16 16 16 16 13 13 13 13 14 14 14 14 21 21 21 21 21 21 21 21 21 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 9 9 9 12 12 12 10 11 10 11 10 11 15 16 21 24 25 19 20 19 20 13 22 13 22 14 23 14 23 19 28 19 28 20 29 20 29 17 26 17 26 17 27 17 27 33 34 35 33 34 35 33 34 35 14 30 14 30 13 30 13 30 18 31 18 31 18 32 18 32 15 31 15 31 16 32 16 51.3118 175.9546 -80.7417 44.1183 -78.2219 176.31 -179.5475 0.4451 -49.4709 130.5218 48.4809 -131.5264 8.8949 -172.2298 -169.7328 -48.9555 69.6333 0.2187 -179.8318 -179.849 0.1005 179.775 -0.2074 -0.2175 179.8001 -179.7202 0.6308 0.2723 -179.3767 178.3648 -2.5962 -0.4507 178.5883 -178.3727 1.4259 0.5487 -179.6527 0.0041 -179.952 179.9864 0.0303 -0.1134 179.992 179.5315 -0.363 -179.3518 -59.7361 60.9169 62.1493 -178.235 -57.582 -61.3631 58.2525 178.9055 0.1504 -179.8546 -179.8936 0.1013 -0.095 179.91 179.799 -0.196 0.0881 179.9688 -178.9608 0.9198 -0.2775 179.8532 179.9293 0.06 -179.8714 0.2456 0.1804 -179.7027 179.9667 -0.1611 -0.085 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 309.19286099999977 AuxInfo=1/0/N:21,12,17,13,14,10,11,19,20,15,16,18,9,8,7,5,6,4,3,2,1/E:(4,5)(6,7)(8,9)(10,11)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,17.1,20.4,21.1/rA:35S1P4OOO1O1NC3C3C3C3CC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:s1;s2;s2;;;s5s6;s2;s3;s8;s8;s4;s10;s11;s9;s9;s13s14;s7;s15s18;s16s18;s12;s10;s11;s12;s12;s13;s14;s15;s16;s17;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.962874 0.000000 3.001159 1.633566 0.000000 2.990176 1.636532 2.474441 0.000000 7.566536 7.169268 6.276197 8.587021 0.000000 8.171076 7.556383 6.275179 8.723799 2.195227 0.000000 7.233111 6.685617 5.570829 7.979690 1.254814 1.254827 0.000000 3.297107 1.783973 2.702328 2.674627 6.994422 7.646190 6.682218 0.000000 3.722875 2.684749 1.361094 3.801942 4.941838 4.940784 4.209735 3.270923 0.000000 4.518475 2.744278 2.982413 3.289274 6.811876 7.267849 6.413216 1.386186 3.322832 0.000000 3.597407 2.743862 3.938473 3.629107 7.471053 8.450526 7.375884 1.386229 4.391505 2.416055 0.000000 3.625231 2.652263 3.830735 1.418534 9.729171 10.016023 9.212137 3.153605 5.108237 3.852198 3.679902 0.000000 5.677422 4.043529 4.341532 4.544309 7.126837 7.759953 6.886311 2.400813 4.483394 1.394829 2.789853 4.842309 0.000000 4.975783 4.043256 5.046303 4.796077 7.759106 8.877124 7.790551 2.400773 5.323893 2.789634 1.394936 4.706507 2.415910 0.000000 3.741512 3.046637 2.386644 4.505948 4.122645 4.721404 3.714367 3.173429 1.394917 3.389620 3.939403 5.631007 4.293605 4.739532 0.000000 4.948318 3.946689 2.387208 4.789167 4.721652 4.120907 3.713866 4.538271 1.395016 4.310426 5.718926 6.162298 5.369802 6.554356 2.416057 0.000000 5.865541 4.556175 5.209028 5.171304 7.595550 8.556103 7.563225 2.772202 5.362080 2.415861 2.416170 5.206163 1.394734 1.394942 4.890989 6.405013 0.000000 5.948468 5.299913 4.150911 6.565881 2.306018 2.306021 1.419918 5.406723 2.789818 5.197399 6.212003 7.815129 5.851106 6.768247 2.415803 2.416111 6.605533 0.000000 4.975945 4.440977 3.658505 5.884822 2.728619 3.570148 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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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|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 0.74109 1.22728 0.97803 1.00928 1.07476 0.91135 1.80385 1.80240 1.78955 0.21069 0.21082 0.21233 0.75896 0.74286 0.59119 0.85399 0.81130 0.39376 0.74223 1.22732 0.95415 1.02529 0.99703 0.53653 1.82838 1.83284 1.83262 0.16626 0.16409 0.16238 0.53511 0.60889 0.63036 0.42157 0.39318 0.32691 1.13209 0.85960 0.91558 0.93953 1.01566 1.25700 1.24613 0.22692 0.46109 0.43160 1.13221 0.85955 0.92313 0.94098 0.99364 1.25191 1.23819 0.19575 0.46672 0.43991 1.13267 0.85890 0.98465 0.91975 1.34417 0.96269 1.01598 0.43154 0.25900 0.29705 1.13267 0.85890 0.98463 0.92017 1.13601 1.14396 1.04268 0.31638 0.35961 0.31279 1.15952 0.83050 0.89790 0.58214 1.02244 0.97766 0.97227 0.16909 0.17528 0.18436 1.17423 0.81391 0.73655 0.55018 0.84330 0.90487 0.92829 0.27007 -0.05010 -0.11873 1.17441 0.81398 0.78250 0.23489 0.78031 0.88161 0.89487 -0.08769 0.03941 0.04274 1.17434 0.81398 0.75634 0.52247 0.78207 0.94229 0.91265 0.19456 0.04894 0.10701 1.17436 0.81397 0.75480 0.53071 0.77671 0.91958 0.93493 0.20315 0.00714 0.23123 1.17433 0.81429 0.74868 0.57422 0.70083 0.94956 0.97001 -0.00519 0.14025 0.14894 1.17438 0.81409 0.75670 0.51794 0.77873 0.91762 0.92849 0.20463 -0.02196 0.15314 1.17438 0.81410 0.75783 0.51077 0.78120 0.92865 0.91464 0.21801 0.05728 0.05473 1.17428 0.81405 0.75235 0.50614 0.94038 0.86081 0.86005 0.08627 0.11727 0.18663 1.17430 0.81408 0.74943 0.54896 0.90760 0.88174 0.85971 0.02379 0.20183 0.19863 1.17440 0.81410 0.75962 0.52921 0.76577 0.94956 0.90197 0.19306 0.13573 0.00381 1.17425 0.81399 0.76788 0.30908 0.81402 0.90538 0.91463 -0.06291 -0.02380 -0.00170 1.17436 0.81399 0.75517 0.56600 0.91421 0.87037 0.84268 0.10548 0.18611 0.17026 1.17436 0.81405 0.75694 0.54565 0.94270 0.84527 0.83997 0.13233 0.13012 0.16041 1.17419 0.81433 0.72789 0.66941 0.90724 0.91922 0.90850 0.16948 0.19590 0.18027 0.51821 0.19680 0.51557 0.19507 0.52218 0.26124 0.51905 0.25430 0.51842 0.23236 0.51838 0.23461 0.51652 0.19524 0.51250 0.21410 0.51854 0.23416 0.51004 0.19915 0.50979 0.19654 0.51141 0.27716 0.51130 0.24924 0.51202 0.25961 7.0791 3.1560 -2.6520 8.1919 -159.5891 -131.8892 -136.8736 14.6044 0.2185 4.8489 -16.8051 10.8948 5.9104 14.6044 0.2185 4.8489 199.5423 112.8584 -89.0664 -22.0446 -15.8647 -23.1942 -43.9567 39.1957 -40.3029 11.5073 -8630.9098 -2088.9733 -1117.5412 206.4234 -119.0790 293.1969 98.1332 -127.6092 109.6316 -1586.3773 -1449.7735 -533.1662 41.6804 -8.9981 98.9486 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 309.19286099999977 AuxInfo=1/0/N:21,12,17,13,14,10,11,19,20,15,16,18,9,8,7,5,6,4,3,2,1/E:(4,5)(6,7)(8,9)(10,11)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,17.1,20.4,21.1/rA:35S1P4OOO1O1NC3C3C3C3CC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:s1;s2;s2;;;s5s6;s2;s3;s8;s8;s4;s10;s11;s9;s9;s13s14;s7;s15s18;s16s18;s12;s10;s11;s12;s12;s13;s14;s15;s16;s17;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.062237 0.000000 3.270901 1.802963 0.000000 3.255867 1.721933 2.593314 0.000000 7.501148 7.452910 6.399130 8.889650 0.000000 8.210339 7.822787 6.357606 8.946778 2.282695 0.000000 7.222691 6.953883 5.666090 8.235655 1.293794 1.294001 0.000000 3.362198 1.841565 2.874067 2.764093 7.705990 8.281924 7.342440 0.000000 3.795883 2.854916 1.397345 3.966918 5.013760 5.013977 4.272731 3.639008 0.000000 4.659173 2.820428 3.260312 3.151056 8.137385 8.467586 7.659014 1.416058 4.049510 0.000000 3.572214 2.816175 4.025891 3.926515 7.873044 8.808448 7.738843 1.413008 4.523857 2.466862 0.000000 3.644856 2.769343 3.267438 1.497203 9.455979 9.324150 8.718832 4.196692 4.560820 4.618826 5.283799 0.000000 5.796413 4.132625 4.583063 4.480229 8.694374 9.156543 8.329493 2.435432 5.178488 1.411257 2.834953 5.960037 0.000000 4.971683 4.131750 5.154361 5.054898 8.448783 9.471049 8.402665 2.436225 5.556364 2.838232 1.412377 6.488181 2.453739 0.000000 3.684259 3.273020 2.491968 4.770218 4.181934 4.809121 3.778903 3.739075 1.420018 4.407964 4.188226 5.495916 5.331035 5.152666 0.000000 5.064566 4.103541 2.376117 4.887424 4.803991 4.177814 3.774090 4.892506 1.420001 5.034938 5.865793 5.251179 6.108929 6.807228 2.467107 0.000000 5.924895 4.650457 5.380501 5.279098 8.840074 9.633128 8.678558 2.808901 5.833382 2.450586 2.448615 6.773861 1.415432 1.414184 5.653514 6.912017 0.000000 5.916181 5.509197 4.191452 6.761372 2.377005 2.376185 1.475090 5.979674 2.797645 6.321366 6.493697 7.267775 7.112191 7.265325 2.433556 2.427549 7.547447 0.000000 4.893580 4.677983 3.750032 6.150503 2.776423 3.651067 2.491032 5.030972 2.440464 5.592764 5.335920 6.804518 6.354001 6.130825 1.405930 2.834290 6.595949 1.412459 0.000000 6.003345 5.293019 3.675445 6.241466 3.653805 2.775677 2.492965 5.938615 2.444388 6.098575 6.733650 6.608159 7.018642 7.574618 2.844167 1.402801 7.701453 1.415132 2.468075 0.000000 4.998906 4.040473 4.573493 2.416317 10.886832 10.648208 10.104774 5.115459 5.920472 5.275599 6.201169 1.525024 6.478667 7.250286 6.916893 6.507208 7.370231 8.649989 8.235942 7.894096 0.000000 4.975194 2.946657 2.955389 2.855067 8.274814 8.307287 7.635727 2.183415 3.881557 1.094346 3.455370 4.189143 2.183548 3.932540 4.575074 4.637862 3.446654 6.266073 5.752673 5.801939 4.745795 0.000000 2.985784 2.933156 4.307171 4.216058 7.814780 8.913820 7.779791 2.177522 4.715511 3.454597 1.096365 5.392723 3.931190 2.188904 4.196156 6.122732 3.448572 6.572080 5.307436 6.932415 6.415703 4.352548 0.000000 3.090035 2.907263 3.693733 2.127541 9.513278 9.549669 8.870979 4.493248 4.850851 5.197635 5.361199 1.106932 6.523761 6.656069 5.585587 5.657067 7.154842 7.450662 6.876200 6.934490 2.196091 4.954867 5.244319 0.000000 3.991986 3.063545 2.920936 2.120437 8.926310 8.580033 8.088044 4.599917 4.087622 4.923592 5.786178 1.105380 6.311626 7.003519 5.194398 4.524482 7.225958 6.668105 6.397692 5.866860 2.195984 4.346942 5.925714 1.804792 0.000000 6.779952 4.993307 5.214131 5.118093 9.229367 9.518595 8.796868 3.429582 5.796697 2.172916 3.929910 6.541511 1.094961 3.445427 6.078473 6.540894 2.180974 7.626918 7.021289 7.424094 6.903967 2.512999 5.026146 7.226890 6.828657 0.000000 5.495666 4.990480 6.085807 5.990749 8.816116 10.049599 8.919602 3.429558 6.386290 3.933060 2.174313 7.376932 3.446215 1.094831 5.798911 7.665873 2.180867 7.878626 6.660146 8.336523 8.149500 5.027368 2.519991 7.435611 7.933230 4.350458 0.000000 3.029637 2.892143 2.777283 4.564437 4.835256 5.775573 4.656357 3.188037 2.191118 4.124406 3.350184 5.412144 4.986427 4.372384 1.093313 3.460558 5.090087 3.425169 2.167521 3.937365 6.822938 4.521312 3.199633 5.379201 5.327025 5.869676 4.925343 0.000000 5.502411 4.346865 2.554152 4.739406 5.785652 4.857380 4.670635 5.232922 2.168630 5.202216 6.374380 4.929968 6.334104 7.323313 3.446275 1.093447 7.304923 3.431579 3.927312 2.181394 6.033421 4.590483 6.708271 5.480299 4.075179 6.653357 8.258829 4.349663 0.000000 6.976109 5.745906 6.425512 6.327659 9.471388 10.318685 9.375940 3.904353 6.811550 3.440992 3.440117 7.822678 2.178679 2.178126 6.575456 7.831342 1.095455 8.335721 7.406620 8.540497 8.341902 4.350470 4.354555 8.219954 8.282735 2.509599 2.510900 6.026255 8.231088 0.000000 5.279222 5.328887 4.664908 6.915236 2.430367 3.973099 2.688264 5.518418 3.442282 6.178148 5.553085 7.623857 6.796267 6.236929 2.183468 3.926895 6.821977 2.168069 1.093001 3.447878 9.073214 6.490961 5.406921 7.602066 7.303881 7.512869 6.597005 2.516465 5.020092 7.554299 0.000000 7.006897 6.257212 4.558534 7.055762 3.977701 2.432584 2.692892 6.922263 3.446509 6.966506 7.774331 7.313384 7.859429 8.580332 3.936684 2.183730 8.617827 2.171972 3.448392 1.092889 8.521953 6.565955 8.008917 7.693754 6.473414 8.162880 9.361659 5.029830 2.543886 9.422775 4.333380 0.000000 5.601124 4.898942 5.298777 3.390480 11.452412 11.105118 10.630027 6.136273 6.571755 6.343393 7.203192 2.162843 7.570228 8.302067 7.607666 7.033846 8.463359 9.206326 8.874998 8.387493 1.105606 5.778249 7.335898 2.546747 2.542128 7.983806 9.181384 7.571140 6.485697 9.442845 9.732218 8.940001 0.000000 5.668307 4.355160 4.627155 2.662177 10.982104 10.603743 10.133709 5.187065 5.977465 5.047566 6.391363 2.177345 6.178878 7.313979 7.082199 6.432429 7.222190 8.685785 8.373178 7.830044 1.103091 4.350118 6.778725 3.111020 2.540844 6.440499 8.282812 7.083528 5.848941 8.142144 9.264890 8.388432 1.791463 0.000000 5.077378 4.249150 5.146664 2.670740 11.459912 11.395379 10.763246 5.098181 6.519093 5.319402 6.017084 2.176077 6.400984 6.990563 7.371832 7.266936 7.158634 9.294778 8.741190 8.651864 1.102859 4.959208 6.200103 2.534775 3.109496 6.865877 7.817027 7.123152 6.893528 8.086270 9.499802 9.354010 1.792820 1.791488 0.000000 0.3488817 0.1442973 0.1225989 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= 244 244 244 244 244 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 13203 NPrTT= 66184 LenC2= 11053 LenP2D= 33605. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 5.58D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 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= 243 243 243 243 243 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1634.88590438102 -1635.08355976291 -0.197655381889 -1635.37114636414 -0.287586601226 -1635.39932515714 -0.028178792997 -1635.42927635198 -0.029951194846 -1635.42962388534 -0.000347533363 -1635.43053629797 -0.000912412622 -1635.43067484688 -0.000138548911 -1635.43069430322 -0.000019456341 -1635.43069704807 -0.000002744856 -1635.43061595495 0.000081093122 -1635.43061643212 -0.000000477166 -1635.43061626810 0.000000164021 -1635.43061660699 -0.000000338894 -1635.43061661602 -0.000000009033 -1635.43061661863 -0.000000002608 -1635.43061661953 -0.000000000899 -1635.43061661962 -0.000000000092 -1635.43061661962 0.000000000002 -1635.43061662 19 1.630987648203e+03 -7.752893578006e+03 2.534388739899e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=532916081. IVT= 215216 IEndB= 215216 NGot= 939524096 MDV= 414898576 LenX= 414898576 LenY= 414833619 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= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.78512423e+00 1.24166812e+00 -1.04337197e+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 16 15 8 8 8 8 7 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 -0.000023038 -0.005277848 0.046966103 0.017075955 0.016994270 0.028393502 -0.022484771 -0.034395553 -0.046987149 0.000660915 -0.035319038 -0.041460126 -0.005080287 0.039607940 0.034642985 -0.031527723 -0.026790872 -0.032900747 0.000129931 -0.000059573 0.000059473 -0.004055667 0.003196349 0.009575184 -0.004227140 0.006286967 0.006328721 -0.004106495 0.001407151 -0.019687433 0.007635589 0.008763646 0.012616986 0.028455441 0.004519524 0.002178414 -0.002701782 0.002055314 -0.011050751 0.004988204 0.008389424 0.007466655 -0.012589893 0.012262077 0.011000837 -0.001207650 -0.009563077 -0.008822330 0.000892553 0.012193085 -0.002513379 0.018726900 -0.005843509 -0.000767821 0.007541077 0.008809716 0.010063125 0.000903525 -0.012601684 -0.011607843 -0.004029206 -0.006528930 -0.004523583 -0.002875040 -0.005893129 -0.002856414 0.000216049 -0.005194288 0.007047028 0.001127131 0.011392734 -0.000444634 0.002907982 -0.000286063 0.010215024 -0.002108268 0.001377219 -0.005466968 0.002386126 0.003861871 0.004121462 0.006458682 0.000649095 0.003082201 0.003263328 -0.003603299 -0.001870065 0.000179542 0.006273611 -0.001571898 -0.006144555 0.002558202 0.000898486 -0.006293008 0.001528515 -0.000132519 0.006226820 0.002514742 0.001515799 0.000474832 -0.005471785 0.002369391 -0.000796058 0.002187199 -0.005877716 0.046987149 0.014019182 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1635.47972897622 -1635.47978000357 -0.000051027343 -1635.47977454566 0.000005457905 -1635.47978070127 -0.000006155608 -1635.47968740444 0.000093296826 -1635.47968676785 0.000000636599 -1635.47968694358 -0.000000175733 -1635.47968733015 -0.000000386567 -1635.47968820439 -0.000000874243 -1635.47968823344 -0.000000029054 -1635.47968823379 -0.000000000349 -1635.47968823394 -0.000000000148 -1635.47968823395 -0.000000000012 -1635.47968823390 0.000000000046 -1635.47968823 14 1.629076040808e+03 -7.598812680807e+03 2.459000983477e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=532916081. IVT= 215216 IEndB= 215216 NGot= 939524096 MDV= 414898576 LenX= 414898576 LenY= 414833619 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= 32385 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.076052 -76.505550 -18.821874 -18.811239 -18.791789 -18.791745 -14.203515 -10.002314 -9.970892 -9.969280 -9.959144 -9.944517 -9.944470 -9.940681 -9.940473 -9.940014 -9.938785 -9.938739 -9.935497 -9.934179 -9.904023 -7.676758 -6.476517 -5.702931 -5.689791 -5.688976 -4.693669 -4.693237 -4.690520 -1.100391 -0.989373 -0.954997 -0.944725 -0.816230 -0.812745 -0.746606 -0.730269 -0.711242 -0.709987 -0.702449 -0.681802 -0.640276 -0.603448 -0.587904 -0.579475 -0.570403 -0.555437 -0.533254 -0.507667 -0.490343 -0.481001 -0.461422 -0.461002 -0.451496 -0.438286 -0.434740 -0.426157 -0.423051 -0.419404 -0.410837 -0.406899 -0.405779 -0.387474 -0.382808 -0.371042 -0.364002 -0.354551 -0.347251 -0.339946 -0.336520 -0.335123 -0.321565 -0.313587 -0.305788 -0.272556 -0.264348 -0.263001 -0.259380 -0.255261 -0.249860 -0.234369 -0.230562 -0.228903 -0.226067 -0.130402 -0.098283 -0.077142 -0.069969 -0.065144 -0.039400 -0.024413 -0.016847 0.031891 0.059576 0.068282 0.073180 0.081904 0.086313 0.093004 0.098676 0.105970 0.114334 0.116880 0.121045 0.126602 0.135641 0.139219 0.144524 0.150274 0.155800 0.158916 0.165285 0.178111 0.182390 0.187465 0.190751 0.194712 0.209318 0.220847 0.227417 0.240292 0.245939 0.250048 0.260855 0.262084 0.265032 0.271599 0.273369 0.287340 0.294835 0.299246 0.306316 0.313343 0.316645 0.322151 0.323335 0.325491 0.330969 0.336416 0.338598 0.353027 0.360788 0.362108 0.372704 0.376590 0.380718 0.381084 0.383304 0.395026 0.402332 0.410823 0.415815 0.419915 0.428754 0.438138 0.441617 0.448858 0.463970 0.485904 0.492226 0.500275 0.511113 0.528025 0.538886 0.542400 0.560975 0.565043 0.585795 0.589509 0.594279 0.600499 0.606120 0.609461 0.618598 0.636017 0.639687 0.656350 0.669775 0.678940 0.687536 0.697817 0.727729 0.734034 0.745169 0.773879 0.785265 0.799904 0.821435 0.842834 0.852157 0.866156 0.879966 0.885962 0.892226 0.905222 0.924748 0.933061 0.948300 0.956496 0.964293 0.983607 1.008672 1.026747 1.040920 1.050279 1.059635 1.068953 1.072374 1.092975 1.111943 1.149795 1.164384 1.182219 1.222952 1.232846 1.249705 1.313036 1.332588 1.370670 1.448794 1.467927 1.542098 1.579457 1.748217 1.761729 4.655331 4.692210 4.798727 5.127059 5.152328 5.214174 6.344005 7.299243 22.226344 22.285411 22.472535 22.500370 22.509475 22.524091 22.546556 22.592862 22.605113 22.607063 22.643517 22.680465 22.739224 22.746296 31.351140 41.448980 41.459217 41.545665 41.562320 166.726888 191.493877 121.096249 106.132512 29.116172 29.117505 29.116781 29.117141 22.046926 15.957587 15.954690 15.960314 15.953959 15.954255 15.955490 15.956096 15.954385 15.954732 15.955631 15.956025 15.954309 15.954460 15.956626 18.392794 15.607106 17.448591 17.468970 17.469866 14.671575 14.672991 14.674565 2.491415 2.538219 2.634390 2.816219 1.599376 1.543795 1.849232 1.868634 1.635736 1.618154 1.611359 2.050540 2.143014 1.885705 1.513121 1.511550 1.538826 1.950827 1.531542 1.343222 1.819244 2.027258 1.718965 1.695041 1.664233 1.361959 1.179849 2.063412 1.346663 1.610995 1.597896 1.203479 1.373117 1.608652 1.502227 1.439399 1.155762 1.179390 1.634963 1.315017 1.381193 1.403726 1.704351 1.787686 2.110133 1.875300 1.560176 1.809570 1.152901 1.731023 2.377009 1.733273 2.571560 1.806366 1.833051 2.487897 1.793043 3.030544 1.397528 1.444468 1.974989 2.178458 2.402122 2.154865 2.294069 1.786187 1.887911 1.853847 1.350096 1.782536 1.595633 1.253445 1.541588 1.490621 1.312694 1.654392 1.456250 1.458919 1.498193 1.607677 1.123636 1.490510 2.145460 1.142983 1.296687 1.697722 1.147618 1.082976 2.185448 1.330011 1.362709 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0.75730 0.52323 0.74957 0.90844 0.94486 0.24009 -0.04204 0.14127 1.17442 0.81414 0.75801 0.51945 0.75040 0.92480 0.92813 0.23757 0.06683 0.03175 1.17433 0.81411 0.75079 0.52599 0.92717 0.84292 0.86309 0.06808 0.17798 0.14794 1.17435 0.81411 0.75088 0.55677 0.91228 0.84497 0.86944 0.03987 0.19301 0.19026 1.17445 0.81414 0.76029 0.53416 0.73253 0.94492 0.91489 0.23282 0.12842 -0.02036 1.17436 0.81405 0.76613 0.35863 0.77501 0.90013 0.90837 -0.07239 0.02533 -0.03084 1.17439 0.81404 0.75661 0.56435 0.92003 0.82961 0.86081 0.09078 0.17194 0.16575 1.17439 0.81408 0.75714 0.55012 0.93833 0.82642 0.84685 0.11102 0.16742 0.14666 1.17422 0.81437 0.72757 0.67717 0.87811 0.92567 0.91521 0.14080 0.20671 0.19485 0.51191 0.21165 0.50886 0.20985 0.51109 0.25818 0.51394 0.25520 0.51410 0.24474 0.51403 0.24424 0.51015 0.22246 0.50990 0.22753 0.51435 0.24543 0.50624 0.20732 0.50650 0.20507 0.50612 0.27996 0.50845 0.26000 0.50814 0.25665 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 S P O O O O N 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 -0.179993 0.626184 -0.483318 -0.479834 -0.216997 -0.218288 0.021070 0.010869 0.403230 -0.257618 -0.324787 -0.202853 -0.211278 -0.205484 -0.292396 -0.345945 -0.216269 0.381205 -0.348314 -0.332432 -0.654696 0.276436 0.281287 0.230734 0.230859 0.241161 0.241730 0.267398 0.262564 0.240229 0.286446 0.288423 0.213922 0.231548 0.235207 0.00000 2.76380650e+00 7.23579566e-01 -1.17520281e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 7.0249 1.8392 -2.9871 7.8520 -172.9918 -115.2145 -136.0069 -2.8506 -0.3826 3.9715 -31.5874 26.1899 5.3975 -2.8506 -0.3826 3.9715 122.8629 48.6574 -103.2805 10.5320 -8.0999 -63.8714 -47.4176 19.6769 -40.8493 2.7327 -9226.3378 -2591.9101 -1241.9272 -752.1827 279.9287 -295.0749 53.6316 102.0605 49.5937 -1649.8164 -1527.0757 -642.7991 14.9569 28.4546 -68.4110 0 -1635.4796882 3.013E-9 1.986E-5 -23.4844453,19.4715534,4.0128919,-2.1193271,-0.2844752,2.9527305 C01 [X(C14H14N1O4P1S1)] 2.7638065 0.7235796 -1.1752028 @ -0.000005224 -0.000012968 -0.000026045 -0.000079005 0.000017777 0.000078206 0.000018762 -0.000014098 0.000015898 0.000063090 0.000065778 -0.000074226 0.000009737 -0.000007089 -0.000006765 0.000004790 0.000003206 -0.000010817 -0.000002654 0.000000916 0.000006119 0.000009791 0.000014704 -0.000000791 -0.000014797 0.000018327 -0.000006432 -0.000009452 -0.000010760 0.000009097 -0.000004196 -0.000022051 -0.000002277 0.000006815 -0.000092793 0.000014237 0.000005359 0.000004252 0.000007403 -0.000000803 0.000006018 0.000007909 0.000008989 -0.000005245 -0.000002444 0.000000065 0.000000262 -0.000005396 0.000000530 0.000002013 0.000012653 -0.000010080 0.000003702 -0.000001217 -0.000005164 -0.000002237 -0.000004819 0.000002841 -0.000000012 -0.000002588 -0.000012259 0.000016811 0.000001220 0.000005870 0.000005774 -0.000001000 0.000004399 -0.000004588 0.000009431 -0.000002127 0.000003286 -0.000007763 0.000002937 -0.000001063 -0.000008528 0.000001614 0.000004498 0.000007580 0.000000906 -0.000004605 0.000012556 -0.000002643 -0.000000270 0.000000960 0.000000215 0.000003853 -0.000005859 0.000001737 0.000002226 0.000012866 0.000000439 -0.000002982 0.000001995 0.000000164 0.000003394 -0.000008600 -0.000002164 0.000001190 -0.000010647 0.000000410 0.000004160 -0.000007745 0.000001108 -0.000001384 -0.000004171 309.19286099999977 AuxInfo=1/0/N:21,12,17,13,14,10,11,19,20,15,16,18,9,8,7,5,6,4,3,2,1/E:(4,5)(6,7)(8,9)(10,11)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,17.1,20.4,21.1/rA:35S1P4OOO1O1NC3C3C3C3CC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:s1;s2;s2;;;s5s6;s2;s3;s8;s8;s4;s10;s11;s9;s9;s13s14;s7;s15s18;s16s18;s12;s10;s11;s12;s12;s13;s14;s15;s16;s17;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000016421 EM64L-G09RevD.01 21-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C14H14NO4PS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 309.19286099999977 0 1 AuxInfo=1/0/N:21,12,17,13,14,10,11,19,20,15,16,18,9,8,7,5,6,4,3,2,1/E:(4,5)(6,7)(8,9)(10,11)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,17.1,20.4,21.1/rA:35S1P4OOO1O1NC3C3C3C3CC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:s1;s2;s2;;;s5s6;s2;s3;s8;s8;s4;s10;s11;s9;s9;s13s14;s7;s15s18;s16s18;s12;s10;s11;s12;s12;s13;s14;s15;s16;s17;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26661.inp" -scrdir="/scratch/" chk=000016421-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 000016421 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 32 31 16 16 16 16 14 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 31.9720718 30.9737634 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 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 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000176 0.000055 0.132032 0.029119 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.546995e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1875.2559237380 254 584 254 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 35 35 35 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 0 309.19286099999977 AuxInfo=1/0/N:21,12,17,13,14,10,11,19,20,15,16,18,9,8,7,5,6,4,3,2,1/E:(4,5)(6,7)(8,9)(10,11)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,17.1,20.4,21.1/rA:35S1P4OOO1O1NC3C3C3C3CC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:s1;s2;s2;;;s5s6;s2;s3;s8;s8;s4;s10;s11;s9;s9;s13s14;s7;s15s18;s16s18;s12;s10;s11;s12;s12;s13;s14;s15;s16;s17;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.062237 0.000000 3.270901 1.802963 0.000000 3.255868 1.721933 2.593314 0.000000 7.501148 7.452910 6.399129 8.889649 0.000000 8.210339 7.822788 6.357607 8.946779 2.282695 0.000000 7.222691 6.953884 5.666090 8.235655 1.293794 1.294000 0.000000 3.362198 1.841565 2.874066 2.764093 7.705989 8.281924 7.342440 0.000000 3.795884 2.854917 1.397345 3.966919 5.013759 5.013977 4.272731 3.639009 0.000000 4.659174 2.820428 3.260312 3.151056 8.137385 8.467587 7.659015 1.416057 4.049511 0.000000 3.572214 2.816175 4.025891 3.926515 7.873044 8.808449 7.738844 1.413008 4.523858 2.466861 0.000000 3.644857 2.769344 3.267438 1.497203 9.455979 9.324150 8.718832 4.196692 4.560820 4.618826 5.283800 0.000000 5.796413 4.132625 4.583062 4.480229 8.694374 9.156543 8.329493 2.435432 5.178488 1.411256 2.834953 5.960037 0.000000 4.971683 4.131750 5.154361 5.054898 8.448782 9.471049 8.402665 2.436226 5.556365 2.838232 1.412378 6.488182 2.453739 0.000000 3.684258 3.273021 2.491968 4.770218 4.181933 4.809121 3.778903 3.739075 1.420019 4.407965 4.188226 5.495916 5.331035 5.152666 0.000000 5.064565 4.103541 2.376117 4.887423 4.803991 4.177815 3.774090 4.892505 1.420000 5.034939 5.865793 5.251178 6.108929 6.807228 2.467107 0.000000 5.924895 4.650458 5.380501 5.279098 8.840074 9.633129 8.678558 2.808901 5.833383 2.450586 2.448615 6.773862 1.415433 1.414184 5.653514 6.912018 0.000000 5.916180 5.509198 4.191452 6.761372 2.377006 2.376186 1.475090 5.979674 2.797645 6.321366 6.493697 7.267774 7.112191 7.265325 2.433556 2.427549 7.547447 0.000000 4.893580 4.677984 3.750032 6.150503 2.776422 3.651068 2.491032 5.030972 2.440464 5.592765 5.335921 6.804518 6.354001 6.130825 1.405930 2.834290 6.595950 1.412460 0.000000 6.003345 5.293019 3.675446 6.241466 3.653804 2.775677 2.492965 5.938615 2.444388 6.098576 6.733650 6.608159 7.018642 7.574618 2.844167 1.402802 7.701454 1.415131 2.468075 0.000000 4.998907 4.040472 4.573493 2.416317 10.886832 10.648208 10.104774 5.115459 5.920472 5.275599 6.201169 1.525024 6.478667 7.250286 6.916893 6.507208 7.370231 8.649988 8.235942 7.894096 0.000000 4.975194 2.946658 2.955389 2.855068 8.274813 8.307287 7.635727 2.183414 3.881557 1.094346 3.455370 4.189143 2.183547 3.932539 4.575073 4.637862 3.446654 6.266073 5.752673 5.801939 4.745795 0.000000 2.985784 2.933156 4.307170 4.216058 7.814780 8.913820 7.779791 2.177522 4.715511 3.454596 1.096364 5.392723 3.931190 2.188904 4.196156 6.122732 3.448571 6.572081 5.307437 6.932415 6.415703 4.352548 0.000000 3.090035 2.907262 3.693732 2.127541 9.513277 9.549669 8.870978 4.493248 4.850851 5.197635 5.361198 1.106933 6.523761 6.656069 5.585587 5.657066 7.154842 7.450661 6.876200 6.934490 2.196091 4.954868 5.244319 0.000000 3.991987 3.063545 2.920937 2.120437 8.926310 8.580034 8.088045 4.599917 4.087622 4.923593 5.786178 1.105379 6.311627 7.003519 5.194398 4.524482 7.225959 6.668105 6.397693 5.866860 2.195984 4.346942 5.925714 1.804792 0.000000 6.779952 4.993307 5.214131 5.118092 9.229367 9.518595 8.796868 3.429582 5.796697 2.172915 3.929910 6.541511 1.094961 3.445427 6.078473 6.540894 2.180974 7.626917 7.021289 7.424094 6.903967 2.512998 5.026146 7.226889 6.828657 0.000000 5.495666 4.990480 6.085807 5.990750 8.816116 10.049599 8.919602 3.429558 6.386291 3.933060 2.174314 7.376933 3.446216 1.094831 5.798911 7.665874 2.180867 7.878626 6.660147 8.336524 8.149500 5.027368 2.519991 7.435611 7.933231 4.350459 0.000000 3.029637 2.892144 2.777283 4.564437 4.835256 5.775573 4.656357 3.188037 2.191119 4.124407 3.350185 5.412145 4.986427 4.372384 1.093313 3.460558 5.090088 3.425169 2.167521 3.937365 6.822938 4.521312 3.199633 5.379201 5.327025 5.869676 4.925343 0.000000 5.502411 4.346865 2.554152 4.739405 5.785651 4.857381 4.670635 5.232922 2.168630 5.202216 6.374380 4.929968 6.334104 7.323313 3.446275 1.093447 7.304924 3.431579 3.927313 2.181395 6.033421 4.590483 6.708271 5.480299 4.075179 6.653357 8.258829 4.349663 0.000000 6.976109 5.745907 6.425512 6.327659 9.471388 10.318686 9.375941 3.904353 6.811550 3.440992 3.440118 7.822678 2.178679 2.178126 6.575457 7.831342 1.095455 8.335722 7.406622 8.540498 8.341901 4.350470 4.354555 8.219954 8.282735 2.509599 2.510900 6.026256 8.231089 0.000000 5.279221 5.328888 4.664907 6.915236 2.430367 3.973100 2.688265 5.518417 3.442282 6.178148 5.553085 7.623857 6.796267 6.236928 2.183468 3.926896 6.821977 2.168070 1.093001 3.447878 9.073214 6.490960 5.406921 7.602066 7.303881 7.512869 6.597004 2.516464 5.020093 7.554299 0.000000 7.006897 6.257213 4.558535 7.055763 3.977701 2.432585 2.692892 6.922263 3.446509 6.966507 7.774332 7.313384 7.859429 8.580332 3.936684 2.183731 8.617828 2.171971 3.448392 1.092889 8.521954 6.565955 8.008917 7.693754 6.473415 8.162880 9.361660 5.029831 2.543887 9.422776 4.333380 0.000000 5.601124 4.898942 5.298777 3.390481 11.452412 11.105119 10.630028 6.136274 6.571755 6.343393 7.203192 2.162843 7.570228 8.302068 7.607667 7.033846 8.463359 9.206326 8.874998 8.387494 1.105607 5.778249 7.335898 2.546747 2.542128 7.983806 9.181384 7.571141 6.485697 9.442845 9.732218 8.940001 0.000000 5.668307 4.355160 4.627155 2.662177 10.982104 10.603743 10.133709 5.187065 5.977465 5.047566 6.391363 2.177344 6.178877 7.313980 7.082199 6.432428 7.222190 8.685785 8.373178 7.830044 1.103092 4.350118 6.778725 3.111020 2.540844 6.440498 8.282812 7.083529 5.848940 8.142144 9.264889 8.388432 1.791464 0.000000 5.077379 4.249150 5.146664 2.670741 11.459912 11.395379 10.763246 5.098182 6.519093 5.319402 6.017084 2.176077 6.400984 6.990564 7.371832 7.266935 7.158634 9.294778 8.741190 8.651864 1.102859 4.959209 6.200103 2.534776 3.109495 6.865877 7.817027 7.123152 6.893528 8.086271 9.499802 9.354011 1.792820 1.791488 0.000000 C14H14NO4PS 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 0 309.19286099999977 AuxInfo=1/0/N:21,12,17,13,14,10,11,19,20,15,16,18,9,8,7,5,6,4,3,2,1/E:(4,5)(6,7)(8,9)(10,11)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,17.1,20.4,21.1/rA:35S1P4OOO1O1NC3C3C3C3CC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:s1;s2;s2;;;s5s6;s2;s3;s8;s8;s4;s10;s11;s9;s9;s13s14;s7;s15s18;s16s18;s12;s10;s11;s12;s12;s13;s14;s15;s16;s17;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3488817 0.1442972 0.1225989 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= 13203 NPrTT= 66184 LenC2= 11053 LenP2D= 33605. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 5.58D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 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= 241 241 242 242 242 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1634.91703307870 -1635.11164528108 -0.194612202381 -1635.38792540084 -0.276280119751 -1634.69305035759 0.694875043243 -1635.40469974645 -0.711649388858 -1635.47138010622 -0.066680359771 -1635.46420950926 0.007170596957 -1635.47473891263 -0.010529403369 -1635.47953092813 -0.004792015493 -1635.47955648693 -0.000025558800 -1635.47956410392 -0.000007616995 -1635.47968171568 -0.000117611762 -1635.47967882805 0.000002887632 -1635.47968264997 -0.000003821922 -1635.47968237935 0.000000270625 -1635.47968260059 -0.000000221240 -1635.47968278840 -0.000000187816 -1635.47968279217 -0.000000003769 -1635.47968279250 -0.000000000330 -1635.47968279247 0.000000000036 -1635.47968279249 -0.000000000024 -1635.47968279 21 1.629076079458e+03 -7.598812276176e+03 2.459000590187e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=532916497. IVT= 215632 IEndB= 215632 NGot= 939524096 MDV= 414898160 LenX= 414898160 LenY= 414833203 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= 32385 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 939523488 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=532711413. 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= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.43D-14 1.00D-09 XBig12= 6.61D+02 1.67D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.43D-14 1.00D-09 XBig12= 3.67D+02 4.39D+00. 105 vectors produced by pass 2 Test12= 1.43D-14 1.00D-09 XBig12= 1.33D+00 1.26D-01. 105 vectors produced by pass 3 Test12= 1.43D-14 1.00D-09 XBig12= 1.42D-03 4.56D-03. 86 vectors produced by pass 4 Test12= 1.43D-14 1.00D-09 XBig12= 2.64D-07 5.55D-05. 18 vectors produced by pass 5 Test12= 1.43D-14 1.00D-09 XBig12= 2.88D-11 7.18D-07. 3 vectors produced by pass 6 Test12= 1.43D-14 1.00D-09 XBig12= 9.62D-15 1.27D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 527 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 226.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 267.603 -1.568 214.061 -1.046 13.891 199.064 459.842 -7.379 399.598 -7.422 76.855 510.239 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3052.600S 2017-04-21T12:14:26.000+02:00 -88.07610 -76.50556 -18.82187 -18.81124 -18.79179 -18.79175 -14.20351 -10.00232 -9.97089 -9.96928 -9.95911 -9.94450 -9.94445 -9.94067 -9.94048 -9.94002 -9.93877 -9.93872 -9.93550 -9.93418 -9.90402 -7.67680 -6.47653 -5.70297 -5.68984 -5.68902 -4.69368 -4.69325 -4.69053 -1.10039 -0.98937 -0.95500 -0.94472 -0.81623 -0.81274 -0.74661 -0.73027 -0.71124 -0.70998 -0.70245 -0.68181 -0.64028 -0.60345 -0.58790 -0.57947 -0.57040 -0.55544 -0.53326 -0.50766 -0.49034 -0.48100 -0.46142 -0.46100 -0.45150 -0.43828 -0.43474 -0.42616 -0.42305 -0.41940 -0.41084 -0.40689 -0.40578 -0.38748 -0.38281 -0.37104 -0.36399 -0.35454 -0.34725 -0.33995 -0.33652 -0.33512 -0.32157 -0.31359 -0.30579 -0.27256 -0.26435 -0.26300 -0.25938 -0.25526 -0.24986 -0.23438 -0.23056 -0.22892 -0.22610 -0.13040 -0.09827 -0.07715 -0.06996 -0.06514 -0.03940 -0.02442 -0.01685 0.03190 0.05956 0.06829 0.07318 0.08191 0.08632 0.09300 0.09868 0.10598 0.11433 0.11688 0.12105 0.12659 0.13564 0.13922 0.14453 0.15027 0.15580 0.15891 0.16528 0.17811 0.18239 0.18747 0.19077 0.19475 0.20932 0.22086 0.22749 0.24033 0.24596 0.25006 0.26086 0.26209 0.26510 0.27158 0.27337 0.28732 0.29487 0.29929 0.30632 0.31334 0.31664 0.32215 0.32333 0.32550 0.33099 0.33644 0.33859 0.35311 0.36077 0.36210 0.37276 0.37664 0.38069 0.38108 0.38332 0.39510 0.40233 0.41080 0.41581 0.41992 0.42875 0.43814 0.44164 0.44888 0.46405 0.48590 0.49221 0.50025 0.51108 0.52803 0.53887 0.54240 0.56096 0.56502 0.58576 0.58952 0.59427 0.60048 0.60608 0.60945 0.61858 0.63601 0.63967 0.65634 0.66976 0.67894 0.68751 0.69782 0.72775 0.73404 0.74514 0.77389 0.78526 0.79994 0.82144 0.84285 0.85217 0.86617 0.87996 0.88596 0.89224 0.90523 0.92476 0.93309 0.94830 0.95649 0.96429 0.98357 1.00866 1.02674 1.04092 1.05028 1.05965 1.06894 1.07243 1.09300 1.11197 1.14983 1.16441 1.18224 1.22297 1.23285 1.24971 1.31304 1.33259 1.37066 1.44878 1.46791 1.54209 1.57946 1.74822 1.76171 4.65532 4.69217 4.79872 5.12705 5.15232 5.21416 6.34398 7.29920 22.22634 22.28543 22.47253 22.50037 22.50950 22.52410 22.54655 22.59286 22.60512 22.60707 22.64354 22.68046 22.73924 22.74629 31.35113 41.44898 41.45922 41.54567 41.56232 166.72688 191.49383 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 S P O O O O N 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 -0.179904 0.625959 -0.483212 -0.479858 -0.216996 -0.218285 0.021085 0.011337 0.402994 -0.257741 -0.324887 -0.202777 -0.211355 -0.205498 -0.292196 -0.345971 -0.216255 0.381131 -0.348357 -0.332356 -0.654740 0.276398 0.281294 0.230716 0.230851 0.241161 0.241722 0.267369 0.262577 0.240205 0.286461 0.288429 0.213925 0.231560 0.235217 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 P O O O O N C C C C C C C C C C C C C C -0.179904 0.625959 -0.483212 -0.479858 -0.216996 -0.218285 0.021085 0.011337 0.402994 0.018657 -0.043593 0.258790 0.029806 0.036224 -0.024828 -0.083394 0.023949 0.381131 -0.061897 -0.043928 0.025963 0.00000 2.90534259e+00 3.19484603e-01 -1.00101589e+00 2.67603084e+02 -1.56793449e+00 2.14061058e+02 -1.04643499e+00 1.38912370e+01 1.99064176e+02 -6.5429 -3.3503 -0.0029 -0.0026 -0.0021 2.9527 9.9584 13.8428 21.0172 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 8.5893 13.1258 20.5478 31.8044 53.2576 61.2348 71.0462 81.3341 94.0160 114.3401 134.7750 176.4987 198.3165 206.2085 237.1697 253.2430 261.1575 271.6972 299.9266 330.7594 350.1789 394.1920 413.7149 419.4525 450.3021 488.6953 492.0640 504.3755 542.3027 581.1233 609.6979 623.4353 656.4740 662.4575 693.5963 701.4213 708.2090 731.5977 762.8967 773.0378 811.3565 816.2312 831.7185 853.4463 855.9885 878.9896 935.6407 972.2756 984.6549 985.0026 985.8374 995.4272 1007.8235 1017.9551 1020.0791 1081.8690 1089.9479 1095.4591 1105.8902 1107.3311 1134.0479 1167.7368 1177.9793 1191.2304 1212.9596 1225.7192 1255.1719 1288.6347 1314.2545 1353.9931 1355.0462 1383.5025 1395.9026 1397.6526 1429.1541 1429.6153 1459.0976 1464.8517 1470.4743 1477.8375 1487.5451 1586.6252 1588.5937 1594.0928 1602.2587 2993.5108 2997.8904 3060.3102 3094.0815 3111.7174 3132.2266 3139.8019 3152.5439 3164.2925 3164.5530 3169.1621 3175.0836 3186.0009 3189.9644 6.5801 3.9712 5.2190 3.6389 4.3800 2.6210 6.6630 3.9973 8.7368 9.8522 6.7465 8.0715 5.3156 3.5941 1.9873 5.7391 2.7331 5.0338 6.9959 6.2517 8.0137 2.8101 2.9559 7.9603 8.0304 3.9862 3.1403 8.0106 8.4991 10.0760 6.5063 7.6688 9.5587 4.3801 2.2331 5.5436 6.9047 4.8752 1.5882 9.7908 1.0993 1.2965 6.9544 1.6390 1.2482 4.3652 1.3553 1.3511 1.5120 1.3537 4.3896 2.9591 1.3310 2.5741 2.9194 1.6332 2.7303 3.1602 2.1938 1.2681 1.4280 1.4237 1.0557 1.1390 3.4830 6.1153 1.1430 1.2771 1.3086 2.0380 2.3004 8.9996 1.2538 8.4891 2.4050 3.5705 1.0399 2.0294 2.4345 1.0545 1.0787 6.1495 7.6903 5.8922 6.7291 1.0518 1.0410 1.1078 1.0982 1.1024 1.0879 1.0882 1.0918 1.0897 1.0964 1.0888 1.1013 1.0958 1.0974 0.0003 0.0004 0.0013 0.0022 0.0073 0.0058 0.0198 0.0156 0.0455 0.0759 0.0722 0.1481 0.1232 0.0900 0.0659 0.2169 0.1098 0.2189 0.3708 0.4030 0.5790 0.2573 0.2981 0.8252 0.9594 0.5609 0.4480 1.2007 1.4727 2.0048 1.4250 1.7562 2.4271 1.1325 0.6330 1.6069 2.0404 1.5374 0.5446 3.4472 0.4264 0.5089 2.8344 0.7034 0.5389 1.9871 0.6990 0.7525 0.8637 0.7738 2.5135 1.7275 0.7965 1.5716 1.7898 1.1263 1.9111 2.2344 1.5808 0.9161 1.0820 1.1438 0.8631 0.9523 3.0192 5.4131 1.0610 1.2495 1.3318 2.2013 2.4886 10.1493 1.4395 9.7704 2.8941 4.2995 1.3044 2.5657 3.1015 1.3569 1.4064 9.1208 11.4346 8.8218 10.1782 5.5534 5.5122 6.1126 6.1945 6.2889 6.2887 6.3204 6.3932 6.4284 6.4690 6.4431 6.5415 6.5535 6.5792 0.2334 0.1957 0.0955 0.5029 1.1460 1.0940 0.1985 1.6553 1.1835 2.7934 4.0305 2.3766 4.2740 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