Gaussian 09 GINC-KIMIK2070 CBGUSER 000127073 EM64L-G09RevD.01 7-Jul-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 266.2083999999998 0 1 AuxInfo=1/0/N:18,19,14,15,17,13,7,12,10,8,16,11,9,6,3,4,5,2,1/E:(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1/rA:30SOOO1O1NCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:s1;s1;s1;s1;s2;;s7;s8;s7;s9s10;s8;s9;s10;s11;s6s12;s13s16;s14;s15s18;s7;s7;s12;s13;s14;s15;s17;s18;s19;s6;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5147.inp" -scrdir="/scratch/" chk=000127073.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000127073 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 32 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 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 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 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 (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 1 1 1 1 2 3 6 6 7 7 7 7 8 8 9 9 10 10 11 12 12 13 13 14 14 15 15 16 17 18 18 19 2 3 4 5 6 30 16 29 8 10 20 21 9 12 11 13 11 14 15 16 22 17 23 18 24 19 25 17 26 19 27 28 1.6347 1.6302 1.4512 1.4512 1.3752 0.9859 1.4127 1.0136 1.5145 1.5143 1.0938 1.0939 1.4131 1.3838 1.4471 1.3848 1.413 1.3839 1.3849 1.396 1.085 1.3983 1.0849 1.396 1.0842 1.3982 1.0849 1.4055 1.088 1.4056 1.0868 1.0869 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 2 2 16 8 8 8 10 10 20 7 7 9 8 8 11 7 7 11 9 9 10 8 8 16 9 9 17 10 10 18 11 11 19 6 6 12 13 13 16 14 14 19 15 15 18 1 1 1 1 1 1 2 3 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 3 4 5 4 5 5 6 30 16 29 29 10 20 21 20 21 21 9 12 12 11 13 13 11 14 14 10 15 15 16 22 22 17 23 23 18 24 24 19 25 25 12 17 17 16 26 26 19 27 27 18 28 28 102.6888 108.4285 108.5095 107.5454 107.586 120.6272 111.8352 115.3328 122.3122 117.8634 118.7266 101.7632 110.7386 110.7433 110.7566 110.7506 111.6847 110.4849 128.0157 121.4994 108.6269 120.5297 130.8434 110.4935 128.0058 121.5006 108.6315 130.8395 120.529 117.9526 119.9259 122.1213 118.2577 121.6333 120.109 117.9546 121.3189 120.7266 118.2594 121.6455 120.0951 119.6723 119.5109 120.8167 120.9439 118.8821 120.1741 120.81 119.7021 119.4879 120.9463 119.6185 119.4352 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 5 2 4 5 1 1 2 2 29 29 10 10 20 20 21 21 8 8 20 20 21 21 7 7 12 12 7 7 9 9 8 8 13 13 8 8 11 11 7 7 14 14 7 7 11 11 9 9 10 10 8 8 22 22 9 9 23 23 10 10 24 24 11 11 25 25 6 6 12 12 14 14 27 27 1 1 1 1 1 1 2 2 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 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 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 2 2 2 3 3 3 6 6 16 16 16 16 8 8 8 8 8 8 10 10 10 10 10 10 9 9 9 9 12 12 12 12 11 11 11 11 13 13 13 13 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 17 17 17 17 19 19 19 19 6 6 6 30 30 30 16 29 12 17 12 17 9 12 9 12 9 12 11 14 11 14 11 14 11 13 11 13 16 22 16 22 10 15 10 15 17 23 17 23 9 15 9 15 18 24 18 24 19 25 19 25 6 17 6 17 16 26 16 26 19 27 19 27 18 28 18 28 13 26 13 26 15 28 15 28 173.6165 59.9925 -72.682 -47.3093 66.9604 -161.6855 -179.9926 12.1488 7.5028 -172.5326 175.261 -4.7745 0.0114 179.9818 -117.759 62.2114 117.7769 -62.2527 -0.0058 -179.9715 117.7517 -62.214 -117.7661 62.2682 -0.013 179.9663 -179.9857 -0.0064 -179.9547 -0.0961 0.0128 179.8714 0.009 179.967 -179.9674 -0.0095 -0.0171 -179.9856 179.957 -0.0115 -0.0016 -179.9646 179.9667 0.0037 179.9604 -0.0321 -0.0019 -179.9944 -179.9584 0.0325 -0.0047 179.9862 179.9684 0.0043 0.113 -179.8511 0.0341 -179.9761 -179.9969 -0.0072 0.0013 -179.9925 179.9939 0.0 0.0041 179.9961 -179.9869 0.0051 -179.9924 0.018 -0.0282 179.9822 -0.0025 -179.9944 179.9914 -0.0006 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 171 180 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 30 30 30 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= 9870 NPrTT= 50517 LenC2= 8200 LenP2D= 26566. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 2.95D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Using GEDIIS/GDIIS optimizer. local minimum Step number 67 out of a maximum of 171 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00125 0.00377 0.00423 0.00772 0.00900 0.01214 0.01372 0.01534 0.01735 0.01797 0.01876 0.01971 0.02057 0.02088 0.02098 0.02110 0.02122 0.02188 0.02213 0.02218 0.02231 0.02242 0.02325 0.02506 0.03626 0.04929 0.06002 0.07004 0.08487 0.09307 0.10783 0.12257 0.15316 0.15986 0.15998 0.16001 0.16008 0.16012 0.16025 0.16385 0.18481 0.20610 0.21997 0.22438 0.22645 0.23482 0.23752 0.23943 0.24565 0.24994 0.25530 0.26490 0.28880 0.30259 0.30637 0.34344 0.34405 0.35020 0.35173 0.35238 0.35411 0.35453 0.35546 0.35659 0.37620 0.37920 0.38747 0.40526 0.42795 0.43116 0.43304 0.43816 0.44432 0.45821 0.46082 0.47425 0.47492 0.47874 0.49661 0.50301 0.56081 0.58677 2.67029 6.10718 RFO step: Lambda=-5.70980972D-07. 1 2 3 0.00184265 0.00000275 0.00000000 0.00001365 0.00001349 0.00001349 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 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 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 8.69002 3.52201 3.04177 3.39353 2.43335 1.89354 2.69646 2.98621 2.87872 2.87804 2.09259 2.09248 2.72506 2.63054 2.76927 2.67899 2.70549 2.65553 2.67543 2.70285 2.06923 2.65358 2.06819 2.67831 2.07024 2.66616 2.07002 2.70254 2.07475 2.68357 2.07029 2.06947 1.48915 2.59969 0.81958 1.86839 1.73705 1.78393 0.91475 1.87762 2.06327 2.19902 2.02079 1.79537 1.95096 1.95096 1.95496 1.95555 1.85855 1.91586 2.26187 2.10546 1.89417 2.11141 2.27761 1.92281 2.26072 2.09966 1.89657 2.27791 2.10870 2.05764 2.14972 2.07583 2.07568 2.11083 2.09667 2.07351 2.11185 2.09782 2.06958 2.11236 2.10125 2.13978 2.01441 2.12900 2.08718 2.12754 2.06847 2.11055 2.08857 2.08407 2.10438 2.09273 2.08608 -1.80651 0.21375 0.07275 2.03374 -0.60046 1.24977 3.08676 -0.03883 -0.01585 3.12637 3.11136 -0.02960 0.00052 -3.14023 -2.09997 1.04247 2.10171 -1.03904 -0.00089 3.14057 2.09685 -1.04488 -2.09892 1.04254 0.00002 -3.13967 3.14085 0.00116 3.13807 -0.00121 -0.00259 3.14131 -0.00060 -3.14135 3.13885 -0.00190 0.00193 -3.14091 -3.13729 0.00305 0.00095 -3.14139 -3.14052 0.00032 -3.14157 -0.00014 -0.00012 3.14131 3.14042 -0.00101 -0.00024 3.14151 -3.13986 0.00106 -0.00048 3.14044 -0.00342 3.13852 3.13941 -0.00183 -0.00015 3.14146 -3.14158 0.00003 -0.00003 3.14158 3.14140 -0.00018 -3.14022 0.00103 0.00199 -3.13994 0.00023 -3.14138 -3.14138 0.00020 -0.00024 0.00019 -0.00021 0.00034 0.00012 0.00000 -0.00012 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00002 -0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 -0.00003 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00004 0.00001 0.00000 0.00000 0.00000 0.00012 -0.00018 -0.00036 -0.00005 0.00001 0.00018 -0.00047 -0.00006 0.00004 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00005 -0.00001 -0.00015 0.00001 0.00019 -0.00003 -0.00004 0.00002 0.00002 0.00002 0.00003 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00281 0.00142 -0.00050 0.00014 -0.00006 0.00005 -0.00046 -0.00291 -0.00004 -0.00006 -0.00003 0.00002 -0.00003 -0.00002 -0.00005 0.00005 0.00001 -0.00002 -0.00001 0.00002 0.00001 -0.00007 -0.00002 -0.00003 -0.00001 -0.00003 -0.00001 0.00013 0.00002 0.00000 -0.00001 -0.00001 -0.00299 -0.00006 0.00002 0.00013 0.00035 -0.00025 0.00041 -0.00057 0.00017 -0.00063 0.00046 -0.00001 0.00017 -0.00020 0.00017 -0.00014 0.00000 0.00002 -0.00005 0.00002 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00016 0.00017 0.00001 -0.00003 0.00003 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00002 0.00004 -0.00002 0.00000 0.00015 -0.00015 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00111 -0.00622 0.00245 0.00219 0.00344 0.00333 -0.00237 -0.00209 0.00167 0.00160 0.00141 0.00134 0.00010 0.00036 -0.00018 0.00008 -0.00017 0.00009 -0.00007 -0.00004 0.00021 0.00024 0.00023 0.00026 -0.00009 -0.00009 -0.00032 -0.00033 -0.00005 -0.00017 0.00023 0.00011 0.00004 0.00012 0.00005 0.00013 0.00001 0.00008 0.00000 0.00007 0.00003 -0.00005 0.00000 -0.00008 0.00001 0.00008 0.00005 0.00011 -0.00007 0.00003 0.00002 0.00012 0.00009 0.00016 0.00020 0.00028 0.00038 -0.00016 0.00032 -0.00022 0.00004 0.00002 -0.00003 -0.00005 0.00006 0.00006 -0.00004 -0.00004 -0.00041 0.00011 -0.00048 0.00004 -0.00010 -0.00010 -0.00008 -0.00008 -0.00089 0.00014 0.00012 0.00011 0.00004 -0.00002 -0.00001 -0.00165 0.00002 0.00004 -0.00001 0.00001 0.00005 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00002 0.00001 -0.00002 0.00001 0.00001 0.00002 0.00001 0.00001 0.00001 0.00000 0.00002 0.00001 0.00001 0.00001 -0.00032 -0.00024 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0.00006 0.00020 -0.00037 0.00026 -0.00031 0.00007 0.00005 0.00006 0.00004 -0.00370 0.00156 -0.00038 0.00025 -0.00002 0.00003 -0.00046 -0.00456 -0.00001 -0.00002 -0.00004 0.00003 0.00001 -0.00003 -0.00004 0.00005 0.00002 -0.00001 0.00001 0.00003 -0.00001 -0.00006 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 0.00012 0.00004 0.00001 0.00000 -0.00001 -0.00332 -0.00019 -0.00035 -0.00009 0.00037 -0.00037 0.00068 -0.00065 0.00044 -0.00097 0.00053 0.00000 0.00010 -0.00012 0.00009 -0.00007 0.00000 0.00000 -0.00004 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00008 0.00009 -0.00001 -0.00002 0.00004 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00009 -0.00006 -0.00003 0.00003 0.00017 -0.00020 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00285 -0.00914 0.00116 0.00122 0.00305 0.00276 -0.00170 -0.00153 0.00145 0.00144 0.00127 0.00126 -0.00006 0.00015 -0.00022 0.00000 -0.00021 0.00000 0.00014 0.00002 0.00030 0.00018 0.00032 0.00019 -0.00003 -0.00011 -0.00022 -0.00030 -0.00003 -0.00014 0.00020 0.00009 0.00012 0.00016 0.00021 0.00025 0.00013 0.00019 0.00004 0.00009 -0.00017 -0.00020 -0.00006 -0.00009 0.00021 0.00017 0.00008 0.00003 0.00000 0.00002 0.00004 0.00006 0.00004 0.00006 0.00015 0.00016 0.00012 0.00017 0.00006 0.00012 -0.00002 -0.00003 0.00002 0.00001 0.00002 0.00004 0.00000 0.00002 -0.00021 -0.00026 -0.00022 -0.00027 -0.00003 -0.00005 -0.00002 -0.00004 8.68632 3.52357 3.04139 3.39378 2.43333 1.89357 2.69600 2.98165 2.87871 2.87802 2.09255 2.09250 2.72507 2.63051 2.76923 2.67903 2.70551 2.65553 2.67544 2.70288 2.06922 2.65351 2.06818 2.67830 2.07023 2.66615 2.07002 2.70266 2.07479 2.68358 2.07029 2.06946 1.48583 2.59950 0.81923 1.86830 1.73742 1.78356 0.91544 1.87697 2.06371 2.19805 2.02132 1.79537 1.95106 1.95084 1.95504 1.95547 1.85855 1.91586 2.26183 2.10550 1.89417 2.11140 2.27761 1.92281 2.26072 2.09965 1.89657 2.27791 2.10870 2.05763 2.14964 2.07592 2.07567 2.11080 2.09671 2.07351 2.11185 2.09783 2.06957 2.11236 2.10125 2.13987 2.01435 2.12897 2.08720 2.12771 2.06827 2.11056 2.08857 2.08406 2.10438 2.09274 2.08607 -1.80936 0.20461 0.07391 2.03496 -0.59741 1.25253 3.08505 -0.04036 -0.01440 3.12781 3.11264 -0.02834 0.00045 -3.14008 -2.10019 1.04246 2.10149 -1.03904 -0.00075 3.14059 2.09715 -1.04470 -2.09861 1.04273 -0.00001 -3.13978 3.14063 0.00086 3.13804 -0.00135 -0.00239 3.14140 -0.00048 -3.14119 3.13906 -0.00165 0.00206 -3.14072 -3.13726 0.00314 0.00078 -3.14159 -3.14058 0.00023 -3.14135 0.00002 -0.00004 3.14134 3.14042 -0.00100 -0.00020 3.14157 -3.13982 0.00112 -0.00033 3.14061 -0.00330 3.13870 3.13947 -0.00172 -0.00018 3.14143 -3.14156 0.00005 -0.00001 -3.14157 3.14140 -0.00015 -3.14043 0.00077 0.00177 -3.14021 0.00021 -3.14142 -3.14140 0.00016 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000471 0.000070 0.007399 0.001843 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.427810e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 1 1 2 3 6 6 7 7 7 7 8 8 9 9 10 10 11 12 12 13 13 14 14 15 15 16 17 18 18 19 2 3 4 5 6 30 16 29 8 10 20 21 9 12 11 13 11 14 15 16 22 17 23 18 24 19 25 17 26 19 27 28 4.5986 1.8638 1.6096 1.7958 1.2877 1.002 1.4269 1.5802 1.5234 1.523 1.1073 1.1073 1.442 1.392 1.4654 1.4177 1.4317 1.4052 1.4158 1.4303 1.095 1.4042 1.0944 1.4173 1.0955 1.4109 1.0954 1.4301 1.0979 1.4201 1.0956 1.0951 -DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0003|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 2 2 16 8 8 8 10 10 20 7 7 9 8 8 11 7 7 11 9 9 10 8 8 16 9 9 17 10 10 18 11 11 19 6 6 12 13 13 16 14 14 19 15 15 18 1 1 1 1 1 1 2 3 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 3 4 5 4 5 5 6 30 16 29 29 10 20 21 20 21 21 9 12 12 11 13 13 11 14 14 10 15 15 16 22 22 17 23 23 18 24 24 19 25 25 12 17 17 16 26 26 19 27 27 18 28 28 85.3219 148.9513 46.9586 107.0508 99.5255 102.2118 52.4116 107.5796 118.2168 125.9944 115.7829 102.867 111.7819 111.7815 112.0107 112.0445 106.487 109.7706 129.5954 120.634 108.5278 120.9747 130.4974 110.1689 129.5297 120.3014 108.6656 130.5145 120.8199 117.8939 123.1696 118.9364 118.9279 120.9415 120.1306 118.8034 121.0004 120.1962 118.578 121.0295 120.3925 122.6003 115.4169 121.9827 119.5864 121.899 118.5146 120.9254 119.6662 119.4085 120.572 119.9043 119.5237 -DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0005|-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 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 3 4 5 2 4 5 1 1 2 2 29 29 10 10 20 20 21 21 8 8 20 20 21 21 7 7 12 12 7 7 9 9 8 8 13 13 8 8 11 11 7 7 14 14 7 7 11 11 9 9 10 10 8 8 22 22 9 9 23 23 10 10 24 24 11 11 25 25 6 6 12 12 14 14 27 1 1 1 1 1 1 2 2 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 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 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 2 2 2 3 3 3 6 6 16 16 16 16 8 8 8 8 8 8 10 10 10 10 10 10 9 9 9 9 12 12 12 12 11 11 11 11 13 13 13 13 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 17 17 17 17 19 19 19 6 6 6 30 30 30 16 29 12 17 12 17 9 12 9 12 9 12 11 14 11 14 11 14 11 13 11 13 16 22 16 22 10 15 10 15 17 23 17 23 9 15 9 15 18 24 18 24 19 25 19 25 6 17 6 17 16 26 16 26 19 27 19 27 18 28 18 28 13 26 13 26 15 28 15 -103.5056 12.2468 4.1685 116.5249 -34.4038 71.6065 176.8581 -2.2249 -0.9081 179.128 178.2681 -1.6959 0.0296 -179.9217 -120.3197 59.729 120.4189 -59.5325 -0.0512 179.9413 120.1405 -59.867 -120.2594 59.7331 0.0012 -179.8899 179.9576 0.0665 179.7984 -0.0692 -0.1484 179.984 -0.0344 -179.986 179.8428 -0.1088 0.1105 -179.9609 -179.7537 0.1749 0.0544 -179.9884 -179.9388 0.0183 -179.9986 -0.0082 -0.0068 179.9836 179.9328 -0.058 -0.0138 179.9954 -179.9008 0.0608 -0.0274 179.9342 -0.196 179.8242 179.8748 -0.105 -0.0087 179.9925 -179.9992 0.002 -0.0018 -180.001 179.9891 -0.0101 -179.9216 0.059 0.1143 -179.9052 0.0132 -179.9876 -179.9879 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 266.2083999999998 AuxInfo=1/0/N:18,19,14,15,17,13,7,12,10,8,16,11,9,6,3,4,5,2,1/E:(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1/rA:30SOOO1O1NCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:s1;s1;s1;s1;s2;;s7;s8;s7;s9s10;s8;s9;s10;s11;s6s12;s13s16;s14;s15s18;s7;s7;s12;s13;s14;s15;s17;s18;s19;s6;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.634667 0.000000 1.630227 2.549604 0.000000 1.451203 2.505585 2.487974 0.000000 1.451178 2.506834 2.488597 2.521441 0.000000 2.497089 1.375177 3.803329 2.924496 3.045160 0.000000 6.957466 5.325688 7.438338 7.511102 7.607758 5.030426 0.000000 5.838988 4.224828 6.578049 6.331086 6.426977 3.678450 1.514532 0.000000 6.595709 5.072020 7.566766 6.962839 7.045841 4.189138 2.405922 1.413059 0.000000 8.171972 6.546526 8.805917 8.649338 8.737189 6.016313 1.514272 2.349878 2.323188 0.000000 7.977024 6.412928 8.852233 8.358708 8.439036 5.613073 2.405770 2.323182 1.447121 1.412985 0.000000 4.461842 2.843530 5.214526 5.004707 5.111299 2.428355 2.605833 1.383828 2.440306 3.711762 3.641430 0.000000 6.217482 4.877829 7.425632 6.461344 6.534840 3.721928 3.718159 2.429518 1.384824 3.682284 2.575483 2.839592 0.000000 9.493624 7.861874 10.040880 9.982595 10.068994 7.388339 2.605591 3.711872 3.641550 1.383945 2.440359 5.048110 4.951016 0.000000 9.164252 7.646622 10.132415 9.481874 9.554166 6.729171 3.718080 3.682396 2.575554 2.429551 1.384946 4.951012 3.258463 2.839654 0.000000 3.853527 2.442075 4.988626 4.252921 4.353977 1.412704 3.835806 2.382152 2.776619 4.671793 4.201884 1.395951 2.439571 6.053563 5.324265 0.000000 4.911486 3.705668 6.221971 5.132848 5.211181 2.434577 4.265055 2.764665 2.388799 4.659794 3.790963 2.436029 1.398263 6.013447 4.633166 1.405471 0.000000 10.510026 8.894509 11.186439 10.939303 11.019419 8.263890 3.835663 4.671994 4.202083 2.382332 2.776798 6.053648 5.324361 1.396016 2.439688 6.873339 6.567526 0.000000 10.364113 8.800892 11.227053 10.716355 10.789950 7.980053 4.264912 4.659902 3.791024 2.764754 2.388893 6.013433 4.633131 2.436122 1.398227 6.567407 5.987785 1.405606 0.000000 7.068582 5.479202 7.413706 7.503190 7.897885 5.315344 1.093817 2.159510 3.130901 2.159505 3.130885 2.963168 4.373098 2.963160 4.373179 4.242527 4.807683 4.242645 4.807847 0.000000 7.040751 5.429794 7.382483 7.781155 7.582900 5.316258 1.093882 2.159618 3.131118 2.159478 3.130969 2.963513 4.373594 2.963414 4.373532 4.243182 4.808489 4.243112 4.808331 1.810312 0.000000 4.147877 2.543176 4.578755 4.811352 4.928390 2.689947 2.869034 2.142475 3.419856 4.236509 4.463321 1.084973 3.924357 5.465653 5.824407 2.176345 3.430894 6.618829 6.768250 2.990611 2.992106 0.000000 7.067376 5.828493 8.363672 7.227636 7.290089 4.590405 4.566423 3.423587 2.161173 4.224003 2.905277 3.924398 1.084891 5.343396 3.108935 3.420482 2.157332 5.441152 4.500264 5.236557 5.237121 5.009218 0.000000 9.836531 8.207375 10.217569 10.375739 10.465428 7.900338 2.892273 4.257452 4.478111 2.156572 3.428534 5.488439 5.837947 1.084232 3.923885 6.639603 6.785308 2.161284 3.421254 3.015501 3.015722 5.709430 6.326520 0.000000 9.283846 7.854872 10.389981 9.525972 9.590973 6.797202 4.566499 4.224283 2.905521 3.423664 2.161391 5.343596 3.109193 3.924435 1.084869 5.441293 4.500560 3.420487 2.157135 5.236751 5.237175 6.316937 2.605312 5.008655 0.000000 4.932559 4.032172 6.405822 5.007130 5.071501 2.663907 5.351739 3.852622 3.372347 5.683202 4.703502 3.419412 2.146715 7.013792 5.367900 2.167066 1.087970 7.467038 6.757558 5.879083 5.880065 4.331507 2.468033 7.825823 5.044388 0.000000 11.539015 9.915874 12.160413 11.979192 12.059019 9.326012 4.744349 5.703604 5.287709 3.371521 3.863479 7.078015 6.404850 2.152591 3.416954 7.942530 7.654317 1.086841 2.158914 5.053547 5.054114 7.583156 6.482012 2.488544 4.307364 8.549344 0.000000 11.304746 9.768167 12.226621 11.619458 11.688456 8.880598 5.351099 5.686543 4.709400 3.851557 3.376435 7.017821 5.376597 3.413452 2.153762 7.473332 6.766004 2.158426 1.086936 5.877776 5.878364 7.812345 5.054820 4.310135 2.479416 7.438340 2.474755 0.000000 2.546219 2.054590 4.091892 2.758887 2.794855 1.013582 5.900171 4.475605 4.749738 6.763705 6.196538 3.335079 4.008030 8.146728 7.191997 2.097500 2.615093 8.923101 8.506976 6.232421 6.212039 3.695423 4.701535 8.731350 7.114617 2.410197 10.000715 9.340923 0.000000 2.237171 2.687690 0.985870 2.818033 3.354215 3.984379 7.082179 6.353713 7.440092 8.497050 8.657743 5.035290 7.438389 9.681585 9.973348 5.015619 6.323450 10.874734 11.004303 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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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|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 0.74097 1.22752 0.97459 1.00728 1.21025 0.20772 1.79716 1.79798 1.80209 0.20861 0.20825 0.20662 0.71553 0.72724 0.78016 0.44844 0.41158 0.25060 1.13240 0.85917 0.94623 0.96591 0.96789 1.06613 1.38861 0.22961 0.35431 0.47764 1.13238 0.85934 0.94849 0.94412 1.20043 1.00253 1.25201 0.49103 0.27214 0.45768 1.13261 0.85893 0.96972 1.00150 1.20404 1.18209 1.00245 0.42648 0.40358 0.29400 1.13264 0.85889 0.97386 1.00386 1.20075 1.15993 1.01915 0.42247 0.39404 0.29817 1.15902 0.83124 0.81748 0.73528 0.93065 0.83409 1.33414 0.14314 0.09812 0.49664 1.17417 0.81412 0.72304 0.66552 0.87069 0.91438 0.93732 0.17851 0.15699 0.25631 1.17436 0.81368 0.75548 0.40395 0.93592 0.90531 0.75680 -0.12845 -0.15857 0.20397 1.17425 0.81370 0.75285 0.42021 0.91848 0.93045 0.80724 -0.05665 -0.16397 0.21929 1.17434 0.81372 0.75541 0.39079 0.92066 0.91366 0.77177 -0.07527 -0.15105 0.20711 1.17429 0.81367 0.75730 0.40680 0.93051 0.92929 0.78195 -0.06226 -0.13266 0.21449 1.17420 0.81400 0.73826 0.58174 0.93784 0.92589 0.81997 0.16887 0.21663 0.25453 1.17432 0.81400 0.74973 0.53780 0.92344 0.95167 0.76712 0.09691 0.14129 0.23579 1.17431 0.81400 0.74957 0.54657 0.93118 0.94765 0.77095 0.03929 0.21691 0.24152 1.17430 0.81401 0.74955 0.52668 0.92693 0.94709 0.77448 0.05320 0.19905 0.24419 1.17437 0.81404 0.77133 0.25527 0.79298 0.97354 0.82115 -0.09303 -0.26970 0.18431 1.17426 0.81414 0.74249 0.54168 0.92350 0.90955 0.82374 0.16620 0.10270 0.26674 1.17438 0.81414 0.75522 0.50654 0.93909 0.91927 0.76478 0.13179 -0.00984 0.24866 1.17439 0.81411 0.75517 0.51222 0.93455 0.92475 0.75993 0.09235 0.02962 0.24660 0.51089 0.24152 0.51068 0.24048 0.51758 0.21589 0.52017 0.23246 0.52187 0.22978 0.52166 0.23575 0.51802 0.25684 0.52049 0.25042 0.52053 0.25097 0.49373 0.17324 0.46506 0.11611 -1.4026 -1.9128 1.1263 2.6257 -130.2710 -97.9723 -127.2850 -8.9049 6.6145 -4.2186 -11.7616 20.5371 -8.7756 -8.9049 6.6145 -4.2186 -302.0641 2.6011 -0.2715 -24.4825 -48.7101 35.5126 -49.1653 -7.5242 8.6516 -20.2588 -10804.6435 -858.5606 -252.5726 -222.3880 203.7609 -27.4625 -20.2219 -3.4050 0.2162 -1623.0955 -1964.8173 -211.9307 -107.8393 46.8105 -17.9053 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 0 266.2083999999998 AuxInfo=1/0/N:18,19,14,15,17,13,7,12,10,8,16,11,9,6,2;3,5,4,1/E:;(1,2)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.1;3.1,4.3/rA:30S3O1OO1ON2CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s1;s1;s1;s2;;s7;s8;s7;s9s10;s8;s9;s10;s11;s6s12;s13s16;s14;s15s18;s7;s7;s12;s13;s14;s15;s17;s18;s19;s5;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.598561 0.000000 1.863770 4.818961 0.000000 1.609633 6.034956 2.797117 0.000000 1.795779 3.619251 2.793958 2.653035 0.000000 3.947263 1.287673 4.333658 5.199310 2.605229 0.000000 8.854629 5.360803 9.064038 9.760538 7.169356 5.134965 0.000000 7.356988 4.193936 7.630582 8.237853 5.653894 3.747096 1.523355 0.000000 7.287940 5.007036 7.651503 7.905616 5.505915 4.220387 2.426151 1.442040 0.000000 9.537133 6.561989 9.796079 10.239648 7.776589 6.107761 1.522992 2.381894 2.353754 0.000000 8.707441 6.382258 9.044575 9.236990 6.920625 5.668603 2.423388 2.360083 1.465436 1.431685 0.000000 6.337106 2.807273 6.595076 7.397556 4.749261 2.506177 2.638454 1.392022 2.462297 3.755166 3.680017 0.000000 6.162885 4.774454 6.630951 6.620565 4.377450 3.712762 3.773208 2.488673 1.417660 3.743843 2.618313 2.881014 0.000000 10.927695 7.917490 11.166701 11.590027 9.160789 7.506925 2.649261 3.768105 3.684972 1.405248 2.460614 5.119339 5.020020 0.000000 9.444722 7.623338 9.820663 9.763408 7.669365 6.788417 3.767272 3.749175 2.616788 2.476109 1.415776 5.016070 3.305830 2.866062 0.000000 4.971834 2.330586 5.349846 5.974451 3.332310 1.426905 3.890649 2.417923 2.796054 4.729227 4.241708 1.430284 2.449509 6.133823 5.379880 0.000000 4.866374 3.592618 5.375416 5.506987 3.078598 2.415163 4.342967 2.839059 2.430515 4.737363 3.845143 2.501559 1.404212 6.103610 4.689868 1.430122 0.000000 11.516112 8.939379 11.796624 12.006098 9.729877 8.375078 3.897199 4.746524 4.256473 2.429537 2.810474 6.137657 5.395009 1.417301 2.458718 6.957989 6.655563 0.000000 10.847016 8.812194 11.187920 11.172603 9.068700 8.066030 4.330721 4.740319 3.846404 2.824199 2.430224 6.096099 4.695378 2.468623 1.410873 6.642449 6.061881 1.420083 0.000000 9.261483 5.516494 9.600612 10.225449 7.611503 5.448626 1.107349 2.190605 3.189687 2.193137 3.187229 3.009436 4.467434 3.022268 4.461186 4.323428 4.921359 4.327987 4.907027 0.000000 9.209622 5.518949 9.209041 10.198710 7.596867 5.445329 1.107291 2.190556 3.190291 2.193512 3.188290 3.008317 4.467023 3.022024 4.462323 4.321016 4.918954 4.328109 4.907772 1.774339 0.000000 6.683246 2.507256 6.854835 7.904374 5.264922 2.739733 2.973193 2.191945 3.476313 4.343409 4.551680 1.094990 3.974996 5.610317 5.937995 2.181798 3.478482 6.772513 6.910236 3.095536 3.094066 0.000000 6.449398 5.731456 6.971053 6.644010 4.720939 4.585057 4.616589 3.484711 2.191583 4.275964 2.937312 3.975432 1.094437 5.394186 3.134727 3.445429 2.170826 5.488525 4.537435 5.329716 5.329874 5.069410 0.000000 11.642544 8.306117 11.835885 12.402022 9.902357 8.050711 2.948272 4.323476 4.535006 2.181900 3.460815 5.575554 5.923268 1.095522 3.961516 6.740600 6.896073 2.184215 3.459388 3.072512 3.071478 5.876098 6.393221 0.000000 9.058004 7.794452 9.489024 9.208981 7.321740 6.821828 4.614058 4.285132 2.937686 3.473678 2.191622 5.397195 3.135619 3.961468 1.095408 5.476980 4.530961 3.452553 2.180428 5.326775 5.328120 6.409297 2.610677 5.056907 0.000000 3.987864 3.872127 4.635595 4.464415 2.214470 2.587054 5.440781 3.935795 3.442512 5.783900 4.789813 3.478106 2.192387 7.127114 5.461333 2.179399 1.097911 7.583397 6.864977 6.002108 5.998741 4.355821 2.533793 7.955710 5.116756 0.000000 12.610835 9.977552 12.876377 13.088270 10.824736 9.449267 4.813168 5.785146 5.350669 3.423246 3.905960 7.170730 6.483935 2.178534 3.444436 8.036777 7.750972 1.095552 2.178243 5.141918 5.141746 7.748811 6.537144 2.510552 4.348674 8.674161 0.000000 11.519041 9.775285 11.881334 11.717398 9.761723 8.962695 5.424987 5.775129 4.772397 3.919159 3.427230 7.106956 5.441834 3.453892 2.174957 7.551419 6.839796 2.179133 1.095115 5.986133 5.986959 7.958647 5.094447 4.354122 2.511040 7.547693 2.497690 0.000000 2.439022 2.558710 3.125734 3.619268 1.062797 1.580234 6.438853 4.956644 5.051440 7.205727 6.509433 3.902108 4.128884 8.608197 7.420739 2.548478 2.731508 9.307371 8.786584 6.827464 6.812593 4.297959 4.705905 9.269386 7.223263 2.215365 10.400785 9.569721 0.000000 2.367653 5.388677 1.002018 2.795710 3.008422 4.736171 9.140750 7.705253 7.570377 9.741606 8.900576 6.805176 6.483510 11.080077 9.564144 5.541583 5.350366 11.612127 10.924402 9.770059 9.285235 7.185408 6.697467 11.802790 9.159745 4.557327 12.680035 11.554129 3.503408 0.000000 0.9044483 0.1137932 0.1034056 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= 207 207 208 208 208 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 9870 NPrTT= 50517 LenC2= 8020 LenP2D= 25797. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 3.16D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 204 205 205 205 205 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1253.52232893680 -1252.44564048206 1.076688454740 -1253.30413418193 -0.858493699878 -1252.38399175719 0.920142424748 -1254.17416024466 -1.790168487474 -1254.18090123055 -0.006740985886 -1254.21017981338 -0.029278582837 -1254.21198295621 -0.001803142824 -1254.21232892328 -0.000345967074 -1254.21240991442 -0.000080991135 -1254.21241803608 -0.000008121658 -1254.21232876291 0.000089273170 -1254.21232760567 0.000001157232 -1254.21232935037 -0.000001744699 -1254.21232944144 -0.000000091067 -1254.21232947548 -0.000000034043 -1254.21232948013 -0.000000004651 -1254.21232948053 -0.000000000394 -1254.21232948054 -0.000000000010 -1254.21232948056 -0.000000000020 -1254.21232948 20 1.251546055157e+03 -5.894254333764e+03 1.913690369146e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063475. IVT= 166450 IEndB= 166450 NGot= 402653184 MDV= 106986530 LenX= 106986530 LenY= 106937689 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.51818034e-01 -7.52544309e-01 4.43126760e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 16 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.005117132 -0.042006436 0.000365648 -0.067726120 -0.074423060 -0.012378010 0.016428392 -0.068207394 -0.011767397 0.033896841 0.073747273 0.145645046 0.044444869 0.066982361 -0.135030058 -0.046916846 0.063125684 0.012145824 -0.001507186 0.013234913 -0.000278079 -0.001877304 -0.006511477 0.000315678 -0.006333813 -0.006912119 -0.000114787 0.008054238 -0.008966948 0.000222081 0.004791671 -0.004649884 0.000023833 -0.003618371 -0.015442397 0.000284125 0.008340323 0.008304288 0.000691818 -0.000740528 -0.006539146 0.000073947 -0.008377440 0.011362941 -0.000208292 0.028854044 -0.013085850 -0.001318429 0.005214360 0.016044625 -0.000302487 -0.015238019 0.002359115 -0.000185712 -0.009612836 0.002411297 -0.000127650 0.001982670 -0.009414338 0.002863398 0.002082954 -0.009413582 -0.002573206 0.006035860 -0.003606781 -0.000359800 -0.002532561 0.006248187 -0.000103019 -0.000990025 -0.007866987 0.000062177 0.001193968 0.007437719 -0.000064487 0.004533944 0.004917289 -0.000223232 -0.006145922 -0.001746611 -0.000055786 -0.005314002 0.003325455 -0.000092702 0.006943907 0.005627054 -0.003538485 -0.000984205 -0.006335189 0.006028043 0.145645046 0.029707797 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1254.40601661636 -1254.40617585377 -0.000159237409 -1254.40594619352 0.000229660254 -1254.40618026155 -0.000234068026 -1254.40619752378 -0.000017262231 -1254.40630568113 -0.000108157356 -1254.40630467101 0.000001010120 -1254.40630591640 -0.000001245386 -1254.40630582658 0.000000089817 -1254.40630595897 -0.000000132386 -1254.40630597912 -0.000000020153 -1254.40630597932 -0.000000000196 -1254.40630597971 -0.000000000399 -1254.40630597971 0.000000000005 -1254.40630597969 0.000000000015 -1254.40630598 15 1.249364313781e+03 -5.695590782494e+03 1.817070535046e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063475. IVT= 166450 IEndB= 166450 NGot= 402653184 MDV= 106986530 LenX= 106986530 LenY= 106937689 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= 24310 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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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 H 1S 2S 21 H 1S 2S 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|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 0.74139 1.22682 0.98355 1.00220 1.21893 0.71188 1.79235 1.80057 1.79039 0.21117 0.20906 0.21125 0.62014 0.73689 0.59571 0.40311 0.44337 0.32235 1.13276 0.85887 0.99323 0.93881 1.38531 0.94441 0.94547 0.45779 0.24033 0.30569 1.13265 0.85922 0.96347 0.96087 1.27710 1.05243 1.01111 0.57253 0.36076 0.42267 1.13286 0.85891 0.98204 1.02079 1.19757 1.02092 1.04376 0.50448 0.38993 0.41824 1.13256 0.85926 0.94806 0.98222 0.93979 1.19371 1.22999 0.36206 0.49443 0.54604 1.16006 0.82994 0.91171 0.83743 1.06154 0.90252 0.83495 0.24929 0.13179 0.23158 1.17420 0.81414 0.72028 0.69330 0.85504 0.92018 0.93092 0.18108 0.17803 0.21933 1.17440 0.81373 0.75495 0.43173 0.92253 0.86000 0.79888 -0.10068 -0.08334 0.09184 1.17442 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0.24933 0.51459 0.24804 0.42819 0.16059 0.47510 0.16027 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 S O O O O N C C C C C C C C C C C C C H H H H H H H H H H H 0.978874 -0.202675 -0.612801 -0.569498 -0.688112 -0.150803 -0.686504 0.335975 0.196493 0.287113 0.177391 -0.551517 -0.383553 -0.409409 -0.369222 0.305667 -0.347867 -0.220136 -0.228346 0.258571 0.258607 0.291483 0.255114 0.250797 0.248187 0.327001 0.235958 0.237367 0.411216 0.364630 0.00000 -4.30503798e+00 -4.70879527e-01 -6.51598581e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -10.9423 -1.1969 -1.6562 11.1315 -137.2293 -112.9901 -122.8508 -6.1248 -5.3556 -1.5162 -12.8726 11.3667 1.5060 -6.1248 -5.3556 -1.5162 -495.0749 19.6371 -66.6663 -85.0277 -51.3920 -62.4701 -84.6249 -10.4585 -28.4474 -73.0001 -11536.3802 -1088.7629 -647.8773 -814.2865 -566.8390 -266.5730 -292.2512 -465.7443 -290.5215 -2039.7781 -2190.6467 -300.5259 -274.8376 -233.3917 -185.9295 0 -1254.406306 3.217E-9 7.259E-5 -9.5704674,8.4508299,1.1196375,-4.5536545,-3.9817235,-1.1272581 C01 [X(C13H11N1O4S1)] -4.305038 -0.4708795 -0.6515986 @ 0.000160892 0.000121967 0.000312953 -0.000008330 0.000069994 -0.000023116 0.000051375 0.000059383 -0.000205433 -0.000035442 -0.000131558 -0.000165789 -0.000324951 -0.000202699 -0.000113690 0.000027308 0.000119990 0.000120474 -0.000002260 -0.000010465 0.000027745 0.000013352 -0.000006785 0.000019713 -0.000028425 0.000003781 -0.000016575 -0.000000014 -0.000013128 -0.000006909 0.000015315 -0.000001389 0.000009616 -0.000014157 -0.000005291 0.000002337 0.000033698 0.000001979 0.000000668 0.000000040 0.000002813 0.000002605 -0.000008216 0.000002006 -0.000004464 0.000165997 -0.000031291 -0.000019202 -0.000074939 0.000056279 0.000002558 0.000006157 -0.000008947 -0.000004966 0.000008436 -0.000000232 0.000003649 0.000002038 0.000007350 -0.000010554 0.000003462 0.000002896 -0.000006518 -0.000015876 0.000001734 0.000005412 -0.000002758 -0.000004235 0.000000212 0.000002959 -0.000001985 0.000006454 -0.000001202 -0.000004788 -0.000003356 0.000014092 -0.000012178 0.000007924 0.000003528 -0.000003556 0.000001317 0.000000525 -0.000004747 -0.000004417 -0.000007758 -0.000019188 0.000028122 0.000015154 0.000012288 0.000033227 266.2083999999998 AuxInfo=1/0/N:18,19,14,15,17,13,7,12,10,8,16,11,9,6,2;3,5,4,1/E:;(1,2)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.1;3.1,4.3/rA:30S3O1OO1ON2CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s1;s1;s1;s2;;s7;s8;s7;s9s10;s8;s9;s10;s11;s6s12;s13s16;s14;s15s18;s7;s7;s12;s13;s14;s15;s17;s18;s19;s5;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000127073 EM64L-G09RevD.01 7-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C13H11NO4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 266.2083999999998 0 1 AuxInfo=1/0/N:18,19,14,15,17,13,7,12,10,8,16,11,9,6,2;3,5,4,1/E:;(1,2)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.1;3.1,4.3/rA:30S3O1OO1ON2CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s1;s1;s1;s2;;s7;s8;s7;s9s10;s8;s9;s10;s11;s6s12;s13s16;s14;s15s18;s7;s7;s12;s13;s14;s15;s17;s18;s19;s5;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7754.inp" -scrdir="/scratch/" chk=000127073-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000127073 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 32 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 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 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 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 (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| 0.000369 0.000068 0.108155 0.031285 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.182407e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1374.7496412289 220 512 220 72 72 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 30 30 30 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 0 266.2083999999998 AuxInfo=1/0/N:18,19,14,15,17,13,7,12,10,8,16,11,9,6,2;3,5,4,1/E:;(1,2)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.1;3.1,4.3/rA:30S3O1OO1ON2CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s1;s1;s1;s2;;s7;s8;s7;s9s10;s8;s9;s10;s11;s6s12;s13s16;s14;s15s18;s7;s7;s12;s13;s14;s15;s17;s18;s19;s5;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.598561 0.000000 1.863770 4.818960 0.000000 1.609633 6.034955 2.797116 0.000000 1.795779 3.619251 2.793958 2.653036 0.000000 3.947263 1.287673 4.333658 5.199310 2.605228 0.000000 8.854629 5.360803 9.064038 9.760539 7.169356 5.134966 0.000000 7.356988 4.193936 7.630582 8.237854 5.653894 3.747097 1.523355 0.000000 7.287940 5.007036 7.651503 7.905617 5.505915 4.220387 2.426151 1.442040 0.000000 9.537133 6.561989 9.796078 10.239648 7.776589 6.107761 1.522992 2.381893 2.353754 0.000000 8.707440 6.382258 9.044574 9.236990 6.920624 5.668603 2.423388 2.360083 1.465435 1.431685 0.000000 6.337106 2.807273 6.595076 7.397556 4.749261 2.506177 2.638455 1.392023 2.462297 3.755166 3.680017 0.000000 6.162885 4.774454 6.630951 6.620565 4.377451 3.712762 3.773208 2.488673 1.417659 3.743843 2.618312 2.881014 0.000000 10.927695 7.917490 11.166700 11.590028 9.160788 7.506925 2.649261 3.768104 3.684972 1.405248 2.460615 5.119339 5.020019 0.000000 9.444722 7.623338 9.820663 9.763408 7.669366 6.788417 3.767272 3.749175 2.616788 2.476109 1.415776 5.016070 3.305830 2.866063 0.000000 4.971834 2.330585 5.349845 5.974451 3.332309 1.426905 3.890649 2.417923 2.796055 4.729228 4.241708 1.430285 2.449510 6.133823 5.379880 0.000000 4.866374 3.592618 5.375416 5.506987 3.078598 2.415162 4.342968 2.839059 2.430515 4.737363 3.845143 2.501559 1.404212 6.103610 4.689868 1.430122 0.000000 11.516112 8.939379 11.796624 12.006098 9.729877 8.375078 3.897198 4.746523 4.256473 2.429537 2.810474 6.137657 5.395009 1.417301 2.458718 6.957989 6.655563 0.000000 10.847016 8.812194 11.187920 11.172603 9.068700 8.066030 4.330721 4.740319 3.846404 2.824199 2.430225 6.096099 4.695378 2.468623 1.410873 6.642449 6.061882 1.420083 0.000000 9.261483 5.516494 9.600611 10.225449 7.611503 5.448626 1.107350 2.190605 3.189687 2.193137 3.187229 3.009436 4.467434 3.022268 4.461186 4.323428 4.921359 4.327986 4.907027 0.000000 9.209622 5.518949 9.209040 10.198710 7.596867 5.445329 1.107290 2.190556 3.190291 2.193512 3.188289 3.008317 4.467022 3.022023 4.462323 4.321016 4.918954 4.328108 4.907772 1.774339 0.000000 6.683246 2.507256 6.854835 7.904375 5.264922 2.739733 2.973194 2.191946 3.476314 4.343410 4.551680 1.094991 3.974996 5.610317 5.937996 2.181798 3.478482 6.772513 6.910236 3.095536 3.094066 0.000000 6.449399 5.731455 6.971053 6.644011 4.720940 4.585056 4.616589 3.484711 2.191582 4.275963 2.937311 3.975432 1.094437 5.394185 3.134727 3.445429 2.170826 5.488525 4.537435 5.329715 5.329874 5.069410 0.000000 11.642544 8.306117 11.835885 12.402023 9.902357 8.050711 2.948271 4.323476 4.535006 2.181901 3.460815 5.575554 5.923268 1.095522 3.961517 6.740601 6.896074 2.184215 3.459388 3.072512 3.071478 5.876099 6.393221 0.000000 9.058003 7.794451 9.489023 9.208981 7.321740 6.821828 4.614058 4.285131 2.937685 3.473678 2.191622 5.397195 3.135619 3.961468 1.095408 5.476980 4.530961 3.452554 2.180428 5.326775 5.328119 6.409297 2.610677 5.056907 0.000000 3.987864 3.872126 4.635595 4.464415 2.214470 2.587053 5.440782 3.935795 3.442512 5.783900 4.789813 3.478106 2.192388 7.127114 5.461334 2.179399 1.097911 7.583398 6.864978 6.002107 5.998741 4.355821 2.533794 7.955710 5.116756 0.000000 12.610835 9.977551 12.876377 13.088270 10.824736 9.449267 4.813168 5.785146 5.350669 3.423246 3.905960 7.170731 6.483934 2.178534 3.444435 8.036778 7.750972 1.095552 2.178243 5.141918 5.141746 7.748811 6.537143 2.510552 4.348674 8.674161 0.000000 11.519041 9.775285 11.881334 11.717399 9.761724 8.962695 5.424987 5.775129 4.772397 3.919159 3.427231 7.106956 5.441834 3.453893 2.174957 7.551420 6.839797 2.179134 1.095115 5.986133 5.986959 7.958648 5.094447 4.354123 2.511040 7.547693 2.497690 0.000000 2.439022 2.558710 3.125733 3.619269 1.062797 1.580233 6.438854 4.956644 5.051440 7.205727 6.509432 3.902108 4.128884 8.608197 7.420739 2.548478 2.731508 9.307371 8.786584 6.827464 6.812593 4.297959 4.705905 9.269386 7.223263 2.215365 10.400785 9.569721 0.000000 2.367653 5.388676 1.002017 2.795710 3.008423 4.736171 9.140751 7.705253 7.570378 9.741606 8.900576 6.805176 6.483511 11.080077 9.564144 5.541583 5.350366 11.612127 10.924403 9.770059 9.285235 7.185408 6.697468 11.802790 9.159745 4.557327 12.680036 11.554130 3.503408 0.000000 C13H11NO4S 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 0 266.2083999999998 AuxInfo=1/0/N:18,19,14,15,17,13,7,12,10,8,16,11,9,6,2;3,5,4,1/E:;(1,2)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.1;3.1,4.3/rA:30S3O1OO1ON2CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s1;s1;s1;s2;;s7;s8;s7;s9s10;s8;s9;s10;s11;s6s12;s13s16;s14;s15s18;s7;s7;s12;s13;s14;s15;s17;s18;s19;s5;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9044484 0.1137932 0.1034056 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= 9870 NPrTT= 50517 LenC2= 8020 LenP2D= 25797. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 3.16D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 205 205 205 205 205 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1253.81456043707 -1253.86524361408 -0.050683177016 -1250.29529125534 3.569952358741 -1253.83123582355 -3.535944568212 -1251.64890986995 2.182325953599 -1254.34587230637 -2.696962436412 -1254.35758116482 -0.011708858457 -1254.40394329205 -0.046362127230 -1254.40467198572 -0.000728693667 -1254.40560313853 -0.000931152808 -1254.40579299831 -0.000189859787 -1254.40585377655 -0.000060778236 -1254.40602123076 -0.000167454209 -1254.40617524563 -0.000154014870 -1254.40621959086 -0.000044345232 -1254.40622578921 -0.000006198350 -1254.40629018655 -0.000064397339 -1254.40629037047 -0.000000183917 -1254.40629024592 0.000000124544 -1254.40629041353 -0.000000167611 -1254.40629049988 -0.000000086347 -1254.40629050256 -0.000000002679 -1254.40629050311 -0.000000000550 -1254.40629050320 -0.000000000088 -1254.40629050326 -0.000000000059 -1254.40629050324 0.000000000017 -1254.40629050 26 1.249364264630e+03 -5.695590599005e+03 1.817070402643e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=301063835. IVT= 166810 IEndB= 166810 NGot= 402653184 MDV= 106986170 LenX= 106986170 LenY= 106937329 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= 24310 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 402652660 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=300906148. 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 1.15D-14 1.08D-09 XBig12= 2.17D+03 4.03D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.15D-14 1.08D-09 XBig12= 1.10D+03 7.97D+00. 90 vectors produced by pass 2 Test12= 1.15D-14 1.08D-09 XBig12= 3.30D+00 3.44D-01. 90 vectors produced by pass 3 Test12= 1.15D-14 1.08D-09 XBig12= 4.90D-03 2.24D-02. 81 vectors produced by pass 4 Test12= 1.15D-14 1.08D-09 XBig12= 1.66D-06 1.36D-04. 20 vectors produced by pass 5 Test12= 1.15D-14 1.08D-09 XBig12= 9.37D-11 9.12D-07. 3 vectors produced by pass 6 Test12= 1.15D-14 1.08D-09 XBig12= 1.03D-14 1.94D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-14 Solved reduced A of dimension 464 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 230.03 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 393.900 36.593 204.698 -6.049 4.973 91.480 884.172 185.871 570.526 -26.006 31.595 172.019 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1810.800S Fri Jul 7 01:35:29 2017 -88.24404 -18.81674 -18.77316 -18.76223 -18.76144 -14.11801 -9.97084 -9.96012 -9.95523 -9.94871 -9.94760 -9.94644 -9.94616 -9.94370 -9.94201 -9.93989 -9.93974 -9.93691 -9.93674 -7.83565 -5.85591 -5.85560 -5.84880 -1.04751 -0.95983 -0.88867 -0.87748 -0.84797 -0.81235 -0.77493 -0.74148 -0.71540 -0.70996 -0.66017 -0.65081 -0.62117 -0.59377 -0.56369 -0.55651 -0.54008 -0.49759 -0.48149 -0.47090 -0.45961 -0.44355 -0.43548 -0.42530 -0.42508 -0.41939 -0.41537 -0.41487 -0.39797 -0.39337 -0.37911 -0.37178 -0.36109 -0.35952 -0.34600 -0.34398 -0.33469 -0.32715 -0.32438 -0.29456 -0.28999 -0.26562 -0.25781 -0.25296 -0.24977 -0.23657 -0.23124 -0.22295 -0.20231 -0.16505 -0.08453 -0.07891 -0.07483 -0.06147 -0.05701 -0.02573 0.00056 0.04730 0.05747 0.06880 0.07343 0.08276 0.09886 0.10159 0.10239 0.10957 0.11922 0.12459 0.13383 0.14883 0.15924 0.16355 0.17549 0.18766 0.18898 0.18972 0.20588 0.21113 0.22869 0.22895 0.24011 0.25555 0.25750 0.26926 0.27017 0.28331 0.29468 0.29663 0.30430 0.31329 0.32130 0.32804 0.33200 0.34613 0.34742 0.35542 0.35841 0.36218 0.36931 0.37280 0.38112 0.38868 0.39071 0.40034 0.41141 0.41309 0.42626 0.42874 0.43754 0.44504 0.44531 0.46260 0.47958 0.48855 0.49437 0.49795 0.50228 0.52302 0.52406 0.54316 0.56186 0.57432 0.57790 0.58231 0.58511 0.58761 0.59973 0.61480 0.61955 0.64555 0.67048 0.67302 0.69017 0.69549 0.70875 0.71984 0.73179 0.75341 0.75676 0.77390 0.78668 0.81252 0.81760 0.84255 0.88663 0.89597 0.90860 0.91810 0.92544 0.94190 0.95908 0.96963 0.98322 1.01853 1.04428 1.05593 1.07065 1.10434 1.11502 1.14016 1.15764 1.17104 1.20775 1.24326 1.25061 1.31340 1.34859 1.39467 1.40681 1.41206 1.44563 1.50771 1.60211 1.69082 4.99773 5.02386 5.06891 7.13691 22.23161 22.41945 22.49683 22.54202 22.56044 22.58890 22.60730 22.63446 22.67478 22.70320 22.70862 22.74937 22.77891 31.43075 41.35720 41.42428 41.45699 41.52885 191.33278 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 S O O O O N C C C C C C C C C C C C C H H H H H H H H H H H 0.978882 -0.202685 -0.612793 -0.569508 -0.688121 -0.150781 -0.686522 0.335833 0.196426 0.287286 0.177401 -0.551470 -0.383446 -0.409467 -0.369206 0.305601 -0.347819 -0.220146 -0.228356 0.258554 0.258598 0.291489 0.255115 0.250795 0.248169 0.326991 0.235959 0.237367 0.411229 0.364626 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 S O O O O N C C C C C C C C C C C C C 0.978882 -0.202685 -0.248167 -0.569508 -0.276892 -0.150781 -0.169370 0.335833 0.196426 0.287286 0.177401 -0.259980 -0.128331 -0.158672 -0.121036 0.305601 -0.020829 0.015813 0.009011 0.00000 -4.36637933e+00 2.75963087e-01 1.96403240e-01 3.93900095e+02 3.65926756e+01 2.04697804e+02 -6.04940228e+00 4.97334839e+00 9.14796105e+01 -10.7353 -0.0017 -0.0011 0.0017 2.1914 4.1002 14.5105 18.9682 28.0461 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.9839 18.9167 27.9644 48.8331 61.5799 101.0764 128.2540 131.9165 167.5309 176.3847 190.0648 234.8179 235.6267 248.2985 280.9005 319.8629 358.3024 371.9668 385.7115 422.7775 440.0893 483.9933 491.7573 522.1082 524.1038 543.8491 581.6822 614.9573 632.9256 651.6089 705.8031 734.0057 745.0968 767.6598 786.3068 824.0152 860.2616 874.0815 907.9262 911.7242 936.6971 950.5619 956.7022 980.0855 992.5445 996.9901 1015.1116 1024.5184 1036.7542 1097.6852 1110.3497 1138.6033 1150.8114 1172.4696 1190.5040 1196.7252 1206.4000 1252.2151 1297.7573 1312.6035 1340.7549 1347.2575 1390.5141 1393.7166 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