Gaussian 09 GINC-KIMIK2030 CBGUSER 000239909 EM64L-G09RevD.01 2-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 262.24129999999985 0 1 AuxInfo=1/0/N:17,15,16,13,14,11,8,10,9,12,7,5,6,3,4,2,1/E:(2,3)(4,5)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,10.3,13.1,14.1,15.1/rA:30SSO1O1OO1NCCC3CC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s1;s1;;;s1;s1;s7;s8;s2s9;s5s6s9;s10;s10;s13;s14;s15s16;s8;s8;s9;s7;s11;s11;s13;s14;s15;s16;s17;s2;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11411.inp" -scrdir="/scratch/" chk=000239909.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000239909 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 32 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 1 1 2 2 5 5 6 7 7 8 8 8 9 9 9 10 10 11 11 13 13 14 14 15 15 16 16 17 3 4 7 8 11 29 12 30 12 9 21 10 18 19 11 12 20 13 14 22 23 15 24 16 25 17 26 17 27 28 1.4442 1.4438 1.7421 1.7504 1.8191 1.3499 1.3733 0.9965 1.2082 1.4719 1.0298 1.4957 1.1246 1.1146 1.5265 1.542 1.1406 1.4027 1.4049 1.111 1.1074 1.3982 1.0889 1.396 1.0932 1.3977 1.0892 1.3994 1.0895 1.0881 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 7 11 12 1 1 9 1 1 1 10 10 18 7 7 7 11 11 12 8 8 13 2 2 2 9 9 22 5 5 6 10 10 15 10 10 16 13 13 17 14 14 17 15 15 16 1 1 1 1 1 1 2 5 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 4 7 8 7 8 8 29 30 9 21 21 10 18 19 18 19 19 11 12 20 12 20 20 13 14 14 9 22 23 22 23 23 6 9 9 15 24 24 16 25 25 17 26 26 17 27 27 16 28 28 121.546 105.6449 111.1099 104.6901 110.0632 101.5254 98.5735 112.8526 118.2902 118.0781 113.7684 111.2232 110.8707 111.8426 111.1335 109.4955 101.9314 113.3882 105.4134 111.2437 110.7622 109.9225 105.762 120.1634 119.9716 119.8582 106.6565 110.9177 111.2466 110.4232 111.7331 105.9341 119.7014 111.3676 128.9041 119.8768 120.2808 119.8413 119.8762 120.2563 119.8598 120.2766 119.708 120.0152 120.2853 119.7156 119.9987 119.8263 120.1201 120.053 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 4 8 8 3 3 3 4 4 4 7 7 7 29 29 29 30 30 1 1 1 21 21 21 1 1 18 18 19 19 7 7 7 12 12 12 20 20 20 7 7 11 11 20 20 8 8 14 14 8 8 13 13 10 10 24 24 10 10 25 25 13 13 26 26 14 14 27 27 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 5 5 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 12 12 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 9 21 9 21 9 21 10 18 19 10 18 19 10 18 19 9 22 23 6 9 11 12 20 11 12 20 13 14 13 14 13 14 2 22 23 2 22 23 2 22 23 5 6 5 6 5 6 15 24 15 24 16 25 16 25 17 26 17 26 17 27 17 27 16 28 16 28 15 28 15 28 -15.1984 128.4974 -144.6251 -0.9292 100.83 -115.4741 -67.2147 56.9795 170.0087 70.3509 -165.4549 -52.4257 -179.1615 -54.9674 58.0618 176.5407 -63.1753 54.4666 -0.1975 -178.4738 143.6703 -95.0062 19.1671 -1.5235 119.8001 -126.0266 116.3333 -64.618 -7.7119 171.3367 -119.5495 59.4992 -65.0264 174.3722 56.7402 176.7023 56.1008 -61.5311 60.1891 -60.4123 -178.0443 -136.9311 44.993 -13.9142 168.0098 105.1413 -72.9346 178.8893 -1.5107 -0.1605 179.4396 -178.9092 2.102 0.1424 -178.8464 -0.0158 179.819 -179.6176 0.2172 0.052 -179.7399 179.0449 -0.7471 0.2099 179.9394 -179.6244 0.1051 -0.2281 -179.9578 179.5632 -0.1665 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 161 180 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= 9316 NPrTT= 46147 LenC2= 8056 LenP2D= 25283. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 9.96D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 161 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00181 0.00347 0.00440 0.00572 0.00923 0.01066 0.01245 0.01557 0.02030 0.02065 0.02080 0.02082 0.02103 0.02107 0.02114 0.02116 0.02124 0.02208 0.04218 0.04772 0.05053 0.05169 0.05286 0.05633 0.06261 0.06319 0.08041 0.08478 0.08836 0.10731 0.11336 0.11935 0.12376 0.12950 0.13986 0.15962 0.15992 0.15997 0.15999 0.16001 0.16113 0.16836 0.17367 0.18301 0.19449 0.21206 0.21931 0.22000 0.22223 0.22519 0.23487 0.23953 0.24812 0.25184 0.25593 0.26068 0.27166 0.28506 0.29806 0.30200 0.31006 0.32143 0.32664 0.32919 0.33608 0.34446 0.34868 0.34907 0.34936 0.35027 0.36732 0.39774 0.41559 0.41707 0.43182 0.45222 0.45612 0.45893 0.46150 0.48425 0.50673 0.57206 0.97992 1.00447 RFO step: Lambda=-9.95613747D-08. 1 2 3 0.00140419 0.00000241 0.00000000 0.00000223 0.00000022 0.00000022 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 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 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 3.08520 3.07930 3.61398 3.80781 3.58701 2.61863 2.63660 1.88024 2.35810 2.79919 1.97257 2.80178 2.07724 2.07850 2.93663 2.89441 2.09885 2.68738 2.68723 2.07836 2.07987 2.66441 2.07070 2.66423 2.07129 2.67480 2.06976 2.67486 2.06974 2.07063 2.10751 1.88155 1.93884 1.84140 1.90624 1.75138 1.68739 1.91781 1.96715 1.78674 1.90268 1.91785 1.73285 1.72870 2.03524 2.02567 1.97006 1.89548 1.93106 1.97658 1.90570 1.89951 1.85427 2.09468 2.10501 2.08346 1.96852 1.84821 1.89054 1.90835 1.93226 1.91374 2.13929 1.91273 2.23110 2.09824 2.08338 2.10154 2.09920 2.08630 2.09764 2.09556 2.09369 2.09392 2.09470 2.09368 2.09479 2.09512 2.09423 2.09382 -0.05133 1.99005 -2.32499 -0.28361 1.97815 -2.26365 -0.97814 1.16521 -3.10833 1.38899 -2.75085 -0.74121 -2.96432 -0.82097 1.18867 1.67993 -2.51677 -0.46506 0.04846 -3.10371 2.96419 -1.22763 0.85198 0.99286 3.08423 -1.11935 1.56495 -1.56623 -0.38821 2.76379 -2.77592 0.37609 -1.07463 -3.12599 1.04691 3.10145 1.05008 -1.06020 1.08438 -0.96699 -3.07727 3.08800 -0.06488 -1.10996 2.02035 0.93592 -2.21696 3.13817 -0.01042 -0.01371 3.12089 -3.13875 0.01277 0.01319 -3.11848 0.00565 -3.14130 -3.12888 0.00735 -0.00460 -3.14139 3.12700 -0.00979 0.00306 3.14002 -3.13317 0.00379 -0.00359 -3.14054 3.13320 -0.00376 0.00004 0.00004 -0.00008 0.00004 0.00008 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 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3.08525 3.07943 3.61270 3.80766 3.58741 2.61856 2.63662 1.88025 2.35811 2.79897 1.97250 2.80183 2.07722 2.07849 2.93654 2.89437 2.09886 2.68739 2.68721 2.07834 2.07984 2.66440 2.07070 2.66425 2.07129 2.67480 2.06976 2.67484 2.06973 2.07063 2.10777 1.88160 1.93853 1.84114 1.90605 1.75189 1.68747 1.91768 1.96757 1.78718 1.90302 1.91764 1.73298 1.72877 2.03520 2.02565 1.97015 1.89531 1.93113 1.97671 1.90564 1.89942 1.85438 2.09466 2.10502 2.08346 1.96782 1.84869 1.89052 1.90843 1.93212 1.91408 2.13930 1.91277 2.23106 2.09825 2.08337 2.10155 2.09920 2.08632 2.09763 2.09555 2.09371 2.09391 2.09470 2.09367 2.09480 2.09512 2.09423 2.09383 -0.05211 1.99012 -2.32595 -0.28372 1.97729 -2.26367 -0.97854 1.16474 -3.10866 1.38850 -2.75140 -0.74162 -2.96492 -0.82164 1.18814 1.68475 -2.51194 -0.45960 0.04843 -3.10390 2.96416 -1.22778 0.85210 0.99186 3.08310 -1.12020 1.56498 -1.56607 -0.38817 2.76396 -2.77595 0.37619 -1.07471 -3.12629 1.04622 3.10142 1.04984 -1.06084 1.08430 -0.96728 -3.07796 3.08836 -0.06469 -1.10980 2.02034 0.93601 -2.21704 3.13826 -0.01034 -0.01375 3.12084 -3.13887 0.01269 0.01320 -3.11843 0.00569 -3.14130 -3.12882 0.00738 -0.00458 -3.14135 3.12698 -0.00979 0.00305 3.13999 -3.13315 0.00379 -0.00361 -3.14055 3.13316 -0.00378 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000078 0.000015 0.006769 0.001405 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.926843e-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 1 1 1 1 2 2 5 5 6 7 7 8 8 8 9 9 9 10 10 11 11 13 13 14 14 15 15 16 16 17 3 4 7 8 11 29 12 30 12 9 21 10 18 19 11 12 20 13 14 22 23 15 24 16 25 17 26 17 27 28 1.6326 1.6295 1.9124 2.015 1.8982 1.3857 1.3952 0.995 1.2479 1.4813 1.0438 1.4826 1.0992 1.0999 1.554 1.5317 1.1107 1.4221 1.422 1.0998 1.1006 1.4099 1.0958 1.4099 1.0961 1.4154 1.0953 1.4155 1.0953 1.0957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 4 4 7 11 12 1 1 9 1 1 1 10 10 18 7 7 7 11 11 12 8 8 13 2 2 2 9 9 22 5 5 6 10 10 15 10 10 16 13 13 17 14 14 17 15 15 16 1 1 1 1 1 1 2 5 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 4 7 8 7 8 8 29 30 9 21 21 10 18 19 18 19 19 11 12 20 12 20 20 13 14 14 9 22 23 22 23 23 6 9 9 15 24 24 16 25 25 17 26 26 17 27 27 16 28 28 120.7513 107.8049 111.0874 105.5042 109.2197 100.3467 96.6803 109.8822 112.7096 102.3725 109.0154 109.8847 99.2852 99.0469 116.6105 116.0621 112.8762 108.6029 110.6414 113.2497 109.1885 108.8341 106.2421 120.016 120.608 119.3733 112.7879 105.8949 108.32 109.3406 110.7102 109.6494 122.5722 109.5916 127.8329 120.2204 119.3689 120.4094 120.2753 119.5363 120.186 120.0669 119.9596 119.9727 120.0176 119.9593 120.0226 120.0416 119.9908 119.9671 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 4 4 8 8 3 3 3 4 4 4 7 7 7 29 29 29 30 30 1 1 1 21 21 21 1 1 18 18 19 19 7 7 7 12 12 12 20 20 20 7 7 11 11 20 20 8 8 14 14 8 8 13 13 10 10 24 24 10 10 25 25 13 13 26 26 14 14 27 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 5 5 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 12 12 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 9 21 9 21 9 21 10 18 19 10 18 19 10 18 19 9 22 23 6 9 11 12 20 11 12 20 13 14 13 14 13 14 2 22 23 2 22 23 2 22 23 5 6 5 6 5 6 15 24 15 24 16 25 16 25 17 26 17 26 17 27 17 27 16 28 16 28 15 28 15 -2.941 114.0215 -133.2121 -16.2496 113.3399 -129.6976 -56.0432 66.7616 -178.0943 79.583 -157.6122 -42.4681 -169.843 -47.0382 68.1059 96.253 -144.2001 -26.6462 2.7764 -177.8296 169.8353 -70.3378 48.815 56.8864 176.7133 -64.1339 89.6651 -89.7385 -22.2427 158.3538 -159.0482 21.5482 -61.5717 -179.1062 59.9836 177.6998 60.1653 -60.7449 62.1302 -55.4043 -176.3145 176.9291 -3.7175 -63.5961 115.7573 53.6242 -127.0225 179.8037 -0.5968 -0.7854 178.8141 -179.8371 0.7318 0.7555 -178.6755 0.3239 -179.9833 -179.2714 0.4213 -0.2636 -179.9883 179.1637 -0.561 0.1753 179.9096 -179.5175 0.2169 -0.2055 -179.9399 179.5191 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 262.24129999999985 AuxInfo=1/0/N:17,15,16,13,14,11,8,10,9,12,7,5,6,3,4,2,1/E:(2,3)(4,5)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,10.3,13.1,14.1,15.1/rA:30SSO1O1OO1NCCC3CC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s1;s1;;;s1;s1;s7;s8;s2s9;s5s6s9;s10;s10;s13;s14;s15s16;s8;s8;s9;s7;s11;s11;s13;s14;s15;s16;s17;s2;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.241718 0.000000 1.444234 4.236971 0.000000 1.443820 4.543870 2.520382 0.000000 4.816877 4.400526 4.901266 5.968806 0.000000 3.504818 5.163595 3.707319 4.815192 2.233789 0.000000 1.742113 3.130965 2.545148 2.528891 3.496161 2.873565 0.000000 1.750390 5.709371 2.640193 2.623445 4.990432 3.080498 2.705063 0.000000 2.762624 2.689106 2.852950 3.802004 2.409791 2.485474 1.471919 3.638380 0.000000 2.682586 6.897081 3.195513 3.206182 6.339223 4.295325 4.072588 1.495652 4.963256 0.000000 4.026173 1.819083 4.136864 4.756676 2.608439 3.691003 2.506143 5.050503 1.526539 6.410769 0.000000 3.505897 4.106780 3.648975 4.734663 1.373317 1.208154 2.398121 3.649169 1.542047 4.989386 2.525306 0.000000 3.731072 7.775170 3.813187 4.484265 6.701297 4.538597 5.035972 2.512533 5.635902 1.402694 7.151397 5.413948 0.000000 3.233666 7.412854 3.883544 3.119627 7.478986 5.549511 4.755800 2.512033 5.860778 1.404936 7.201252 6.120482 2.429740 0.000000 4.882808 8.977870 4.867579 5.415025 8.078490 5.916921 6.330317 3.795173 6.964986 2.424117 8.475074 6.796758 1.398175 2.798638 0.000000 4.513859 8.665303 4.921071 4.355613 8.730144 6.719116 6.108769 3.793238 7.145593 2.424207 8.515078 7.368000 2.798689 1.396041 2.420263 0.000000 5.206381 9.379956 5.344918 5.366483 8.997085 6.877843 6.789206 4.297134 7.628937 2.801623 9.086284 7.662536 2.424691 2.424397 1.397728 1.399400 0.000000 2.394014 5.816734 2.917499 3.564516 4.261496 2.146806 2.864318 1.124636 3.386879 2.171334 4.851647 2.968908 2.615483 3.446948 4.009070 4.591285 4.817776 0.000000 2.399565 6.008087 3.583513 2.876829 5.179756 3.394904 2.903733 1.114585 4.025670 2.142887 5.280001 3.945601 3.232489 2.808807 4.419211 4.119080 4.776299 1.739370 0.000000 2.784109 2.875057 2.283342 3.926658 3.017768 2.880700 2.164260 3.820040 1.140563 4.917389 2.194942 2.152748 5.430696 5.835381 6.678100 7.008103 7.378904 3.568815 4.476001 0.000000 2.405009 2.861219 3.343276 2.638528 3.985829 3.720952 1.029750 3.427231 2.109198 4.761710 2.534957 3.125035 5.858585 5.232704 7.111234 6.605259 7.434536 3.734980 3.373944 2.913367 0.000000 4.873746 2.446701 4.750610 5.740024 2.371212 3.944383 3.457041 5.801835 2.179025 7.129612 1.110962 2.746686 7.712101 8.031232 9.037101 9.307959 9.762182 5.435429 6.108855 2.536626 3.621174 0.000000 4.483769 2.448559 4.889440 5.079236 2.678758 3.915677 2.777383 5.315480 2.192856 6.761273 1.107411 2.808855 7.583577 7.513021 8.938599 8.877076 9.518248 5.127113 5.315206 3.133634 2.527885 1.770905 0.000000 3.957183 7.682039 3.872857 4.980569 6.083304 3.913957 4.997934 2.726370 5.340051 2.166503 6.862918 4.885076 1.088940 3.418978 2.157754 3.887597 3.409411 2.358737 3.492374 5.108460 5.914741 7.291900 7.315577 0.000000 3.075884 7.008618 3.988969 2.510543 7.523218 5.784574 4.478713 2.725997 5.750217 2.171806 6.949938 6.191852 3.422408 1.093213 3.891740 2.159570 3.413473 3.813244 2.767255 5.843452 4.752588 7.876128 7.180663 4.325863 0.000000 5.767893 9.735485 5.590350 6.416046 8.550286 6.393287 7.147272 4.667276 7.631014 3.409921 9.154368 7.335749 2.156521 3.887805 1.089173 3.408130 2.159400 4.683393 5.319567 7.273484 7.988254 9.620290 9.655923 2.479806 4.980882 0.000000 5.206052 9.218030 5.673428 4.769004 9.624127 7.676785 6.796178 4.665333 7.923414 3.410724 9.220937 8.260254 3.888184 2.154961 3.408060 1.089506 2.161004 5.554981 4.873006 7.807195 7.174169 10.070239 9.555196 4.977081 2.480424 4.308810 0.000000 6.250428 10.387652 6.318601 6.341826 10.050510 7.921281 7.860221 5.385256 8.687170 3.889755 10.143570 8.722553 3.410628 3.409550 2.159655 2.160446 1.088133 5.884642 5.841577 8.392350 8.494811 10.807379 10.595194 4.307079 4.309901 2.488607 2.489071 0.000000 5.520490 1.349915 5.579008 5.745215 4.900775 6.087154 4.243613 6.912804 3.722775 8.164416 2.421463 4.941754 9.057086 8.673054 10.287375 9.950311 10.695383 6.970729 7.103140 4.035128 3.811072 2.729510 2.666453 8.926954 8.213374 11.042332 10.478624 11.711237 0.000000 5.473404 5.396525 5.570859 6.676933 0.996541 2.362594 4.269788 5.363237 3.306756 6.649417 3.599201 1.985469 6.867321 7.866393 8.225170 9.071102 9.232553 4.494949 5.502563 3.848977 4.799345 3.300218 3.568614 6.146608 7.997424 8.609339 10.009328 10.266935 5.859119 0.000000 0.8004122 0.2017570 0.1717813 -18.75113 -14.02020 -10.05580 -9.98316 -9.94779 -9.93285 -9.92297 -9.90784 -9.90612 -9.90577 -9.90480 -9.90333 -7.93249 -7.69150 -5.95258 -5.94957 -5.94756 -5.71490 -5.70951 -5.69955 -1.09689 -1.05840 -0.97509 -0.96995 -0.86180 -0.79709 -0.76231 -0.74299 -0.69336 -0.68223 -0.66803 -0.60260 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AuxInfo=1/0/N:17,15,16,13,14,11,8,10,9,12,7,5,6,3,4,2,1/E:(2,3)(4,5)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,10.3,13.1,14.1,15.1/rA:30SSO1O1OO1NCCC3CC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s1;s1;;;s1;s1;s7;s8;s2s9;s5s6s9;s10;s10;s13;s14;s15s16;s8;s8;s9;s7;s11;s11;s13;s14;s15;s16;s17;s2;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.855732 0.000000 1.632618 5.368776 0.000000 1.629496 5.166336 2.835707 0.000000 4.521085 4.649802 3.951559 5.973127 0.000000 3.323300 5.203693 3.308694 4.898527 2.319143 0.000000 1.912433 3.212694 2.869194 2.824659 3.694184 2.848542 0.000000 2.015007 6.220056 3.015449 2.979476 5.197232 3.189811 3.016933 0.000000 2.835285 2.881482 2.990361 3.974476 2.392859 2.499540 1.481267 4.005427 0.000000 2.879367 7.537019 3.397539 3.587899 6.116480 4.173866 4.340814 1.482637 5.204347 0.000000 4.215377 1.898166 4.524982 5.103307 2.909883 3.502319 2.465299 5.259830 1.553998 6.580876 0.000000 3.328668 4.244130 3.136592 4.815841 1.395231 1.247851 2.477840 3.882659 1.531654 4.937645 2.515054 0.000000 3.656562 8.220197 3.555988 4.643091 5.964064 4.165576 5.074806 2.515962 5.600858 1.422100 7.045589 5.004987 0.000000 3.664856 8.346833 4.347148 3.766678 7.442325 5.534677 5.243044 2.523358 6.291691 1.422023 7.629844 6.230472 2.455269 0.000000 4.848299 9.535169 4.591507 5.611673 7.178533 5.505855 6.412752 3.810155 6.925857 2.455351 8.403082 6.322813 1.409947 2.829392 0.000000 4.854545 9.644289 5.227394 4.912126 8.445358 6.601528 6.546529 3.815369 7.494807 2.455878 8.897987 7.330067 2.830475 1.409852 2.452158 0.000000 5.350191 10.182607 5.332945 5.727295 8.332415 6.591011 7.049978 4.317518 7.771545 2.834893 9.241949 7.371413 2.447685 2.447022 1.415442 1.415473 0.000000 2.446081 6.015439 3.149658 3.751982 4.416038 2.229503 2.892226 1.099226 3.584939 2.206018 4.773091 3.125803 2.731051 3.461883 4.125773 4.641679 4.906560 0.000000 2.442749 6.137134 3.809236 2.916141 5.850764 3.853717 3.098940 1.099896 4.349340 2.200205 5.395839 4.471701 3.454380 2.731349 4.635617 4.126142 4.903897 1.832504 0.000000 2.974509 3.075423 2.667884 3.985277 2.557156 3.189672 2.174067 4.512693 1.110663 5.517337 2.182399 2.128649 5.811651 6.551889 7.032927 7.655091 7.867959 4.231992 4.965325 0.000000 2.366953 2.684781 3.419210 2.654162 4.454484 3.879153 1.043839 3.713585 2.071552 4.988667 2.631352 3.380610 5.856366 5.687140 7.139177 7.001148 7.639395 3.793222 3.586492 2.498649 0.000000 5.003167 2.440521 5.003286 5.984519 2.572487 3.867296 3.417165 6.074240 2.180960 7.317581 1.099823 2.745949 7.614060 8.444574 8.938562 9.654865 9.876991 5.495785 6.331154 2.475273 3.637200 0.000000 4.580578 2.475428 5.114745 5.494233 3.315385 3.457467 2.724081 5.238276 2.199087 6.643056 1.100621 2.771802 7.160883 7.698350 8.558007 9.011995 9.393683 4.655004 5.251841 3.102095 2.986330 1.798628 0.000000 3.690742 7.862770 3.340260 4.973242 5.092577 3.383858 4.828541 2.721146 5.093275 2.179804 6.508462 4.261693 1.095768 3.445785 2.180073 3.926159 3.443498 2.505099 3.770322 5.321340 5.723009 6.962508 6.622936 0.000000 3.706894 8.097549 4.715589 3.418703 7.814044 5.915905 5.139315 2.736362 6.365238 2.181809 7.588034 6.524815 3.447219 1.096081 3.925385 2.177858 3.441799 3.783280 2.512969 6.674063 5.414424 8.492961 7.618855 4.348740 0.000000 5.630277 10.171053 5.119723 6.516926 7.372720 5.875369 7.121093 4.688953 7.451243 3.447593 8.929104 6.689277 2.174847 3.924647 1.095271 3.444166 2.179933 4.826611 5.589087 7.502413 7.904388 9.356274 9.109435 2.511578 5.020615 0.000000 5.639295 10.351251 6.105699 5.422990 9.457739 7.618284 7.333184 4.695953 8.370292 3.447911 9.741744 8.314196 3.925716 2.174746 3.444488 1.095257 2.180485 5.595720 4.828647 8.513722 7.681691 10.542614 9.854691 5.021379 2.507942 4.348735 0.000000 6.387115 11.230278 6.267751 6.694585 9.279863 7.603038 8.120377 5.413244 8.808196 3.930620 10.295625 8.380137 3.439785 3.439127 2.180505 2.180278 1.095728 5.983686 5.981480 8.853273 8.695420 10.903095 10.469012 4.348717 4.346441 2.510340 2.510796 0.000000 4.916490 1.385718 5.805143 5.072049 5.351068 5.372989 3.188673 5.976873 3.385073 7.377797 2.476937 4.668091 8.232590 8.082600 9.575315 9.446768 10.122474 5.828367 5.663482 3.900205 2.570166 3.308621 2.490157 7.973831 7.699653 10.305626 10.092357 11.195608 0.000000 5.076280 5.609970 4.412517 6.619051 0.994982 2.408679 4.435645 5.457820 3.271997 6.243433 3.814398 1.970000 5.894514 7.627884 7.038928 8.541463 8.286583 4.576446 6.195683 3.474119 5.286419 3.458559 4.056054 4.917820 8.107030 7.108306 9.593519 9.189780 6.241268 0.000000 0.7882692 0.1864542 0.1620539 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= 199 199 199 199 200 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 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= 9316 NPrTT= 46147 LenC2= 8000 LenP2D= 24962. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 1.13D-03 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 200 200 200 200 200 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1538.70994259415 -1538.66383540536 0.046107188788 -1539.12571628689 -0.461880881526 -1539.14468265744 -0.018966370545 -1539.28544055210 -0.140757894667 -1539.29483936701 -0.009398814910 -1539.29984164959 -0.005002282579 -1539.30014011729 -0.000298467696 -1539.30014919075 -0.000009073458 -1539.30015022822 -0.000001037477 -1539.30021370585 -0.000063477629 -1539.30021379199 -0.000000086138 -1539.30021375174 0.000000040253 -1539.30021397776 -0.000000226027 -1539.30021399451 -0.000000016745 -1539.30021399513 -0.000000000620 -1539.30021399518 -0.000000000055 -1539.30021399523 -0.000000000045 -1539.30021400 18 1.535676085010e+03 -6.663420276934e+03 2.071645618054e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882009. IVT= 155986 IEndB= 155986 NGot= 939524096 MDV= 684473780 LenX= 684473780 LenY= 684428395 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.26543866e+00 1.71675283e+00 2.06575976e-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 16 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.061505280 0.113374081 0.037493356 0.015269670 -0.029018479 0.001489398 0.001717428 -0.057305669 -0.180123261 0.058764005 -0.116699989 0.139646684 -0.028925091 0.005268363 -0.002829052 0.058002334 0.030978465 -0.003177453 -0.044591439 0.005797760 0.004776682 0.026656898 0.080325849 0.002659803 0.010343383 0.015580270 -0.012033718 -0.000922806 -0.000560153 -0.000502285 -0.013973440 0.018163354 -0.003322039 -0.042647365 -0.027534838 -0.003792414 -0.003259076 0.002570405 -0.003654380 -0.001229327 -0.004494670 0.008501634 0.004021017 0.005921168 -0.008838971 0.006486576 -0.005939560 0.005944687 0.009444282 -0.001280545 -0.001637780 0.000306858 -0.018151582 0.003065009 -0.005284551 -0.015139921 -0.001454744 -0.003132107 0.004480981 0.014932549 0.009857936 -0.002730674 -0.000615756 0.007514138 -0.001721466 0.003160420 0.003867439 -0.000706609 -0.000763555 -0.003636130 0.002222260 -0.002342658 -0.001000285 -0.000026360 0.001078707 0.001848252 0.002162028 -0.003461747 0.002545826 -0.002309240 0.002393013 0.005033510 -0.000352243 -0.001158898 -0.015671750 -0.000887990 0.003876715 0.004099097 -0.001984994 0.000690054 0.180123261 0.035173163 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1539.39456681985 -1539.39462584531 -0.000059025461 -1539.39461224380 0.000013601508 -1539.39462843150 -0.000016187702 -1539.39456386227 0.000064569230 -1539.39456324264 0.000000619635 -1539.39456392457 -0.000000681929 -1539.39456405319 -0.000000128625 -1539.39456421934 -0.000000166145 -1539.39456422543 -0.000000006095 -1539.39456422569 -0.000000000256 -1539.39456422579 -0.000000000106 -1539.39456422581 -0.000000000015 -1539.39456423 13 1.533775598996e+03 -6.554135754710e+03 2.018508403822e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882009. IVT= 155986 IEndB= 155986 NGot= 939524096 MDV= 684473780 LenX= 684473780 LenY= 684428395 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 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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 H 1S 2S 19 H 1S 2S 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 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 H 1S|2S|19 H 1S|2S|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 0.74113 1.22724 0.97906 1.00469 1.16167 0.57834 1.79585 1.79732 1.79585 0.21081 0.20910 0.20873 0.66769 0.70276 0.69026 0.53411 0.40430 0.31090 0.74105 1.22736 0.97738 1.00915 1.07487 0.89296 1.80927 1.79529 1.79122 0.20987 0.21199 0.21157 0.83088 0.65299 0.61526 0.96339 0.55107 0.43623 1.13286 0.85891 0.97903 1.01971 1.20516 1.22608 0.82762 0.49268 0.50606 0.28778 1.13287 0.85891 0.97980 1.01581 1.18407 0.93396 1.13918 0.49267 0.34639 0.46405 1.13236 0.85938 0.95353 0.89070 1.21048 1.12013 1.11774 0.44836 0.33555 0.34661 1.13252 0.85917 0.97536 0.85513 1.05329 1.16229 1.16463 0.29724 0.33560 0.40130 1.15981 0.83042 0.85778 0.92016 0.82931 1.06738 1.00933 0.20628 0.33601 0.32421 1.17443 0.81388 0.73127 0.86450 0.89762 0.82098 0.89359 0.11467 0.22417 0.23743 1.17433 0.81410 0.73506 0.56174 0.84060 0.88342 0.88169 -0.02408 0.15880 0.05568 1.17436 0.81406 0.75392 0.37113 0.88103 0.84393 0.87659 -0.18270 0.02819 -0.08251 1.17434 0.81417 0.71326 0.82122 0.85958 0.82317 0.94978 0.15430 0.14909 0.31102 1.17470 0.81391 0.81429 0.21881 0.76945 0.88478 0.76080 0.11494 0.11733 0.10700 1.17442 0.81403 0.75727 0.55807 0.93322 0.81487 0.85233 0.10782 0.20233 0.12887 1.17442 0.81404 0.75644 0.55628 0.91331 0.81720 0.87146 0.03308 0.19580 0.22556 1.17441 0.81415 0.75695 0.51920 0.90829 0.82387 0.87344 -0.02513 0.18886 0.18109 1.17442 0.81416 0.75698 0.51879 0.92413 0.82291 0.85835 0.07807 0.17490 0.09311 1.17444 0.81416 0.75891 0.53506 0.93461 0.80672 0.85220 0.13101 0.13159 0.08695 0.49818 0.16876 0.50609 0.21525 0.50141 0.18841 0.48499 0.20326 0.50586 0.18157 0.50707 0.20482 0.51359 0.23711 0.51404 0.24001 0.51526 0.25324 0.51518 0.25208 0.51528 0.25118 0.49362 0.39094 0.47021 0.14008 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 S O O O O N C C C C C C C C C C H H H H H H H H H H H H H 0.980193 -0.001817 -0.535899 -0.547707 -0.414826 -0.236542 -0.540690 -0.772545 -0.081332 0.522007 -0.769936 0.223998 -0.343233 -0.357598 -0.215158 -0.215802 -0.225645 0.333053 0.278663 0.310180 0.311751 0.312576 0.288109 0.249305 0.245958 0.231502 0.232740 0.233545 0.115445 0.389705 0.00000 -2.92345065e-01 1.68620792e+00 4.47977926e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.7431 4.2859 1.1386 4.4964 -95.5868 -123.8921 -110.0881 -4.2485 -1.2131 -10.5982 14.2688 -14.0364 -0.2324 -4.2485 -1.2131 -10.5982 218.6082 118.3807 31.2279 32.5183 54.6539 7.4072 29.8965 41.1605 -13.1179 6.1904 -6605.1675 -1319.6867 -679.4941 -718.6069 -120.6784 -558.2123 174.6735 -33.1443 141.4471 -1370.0096 -1146.6179 -264.0115 -66.9756 0.8052 -166.5055 0 -1539.3945642 6.4E-9 2.651E-5 10.6085361,-10.4357516,-0.1727845,-3.1586654,-0.9018783,-7.8795365 C01 [X(C10H13N1O4S2)] -0.2923451 1.6862079 0.4479779 @ -0.000107432 0.000007988 0.000027219 0.000025900 -0.000082906 0.000013890 0.000006168 0.000022284 -0.000036332 0.000014418 -0.000028422 0.000022792 -0.000012138 -0.000019422 0.000010187 0.000000442 -0.000006804 0.000033335 0.000068415 -0.000038023 -0.000040327 0.000015230 0.000032126 0.000026063 0.000009212 -0.000054291 -0.000011983 -0.000003927 0.000013193 -0.000011573 -0.000015504 0.000132379 -0.000019620 0.000001568 0.000030631 -0.000049530 0.000010191 -0.000001989 0.000000519 -0.000000870 -0.000005417 0.000003489 -0.000005590 0.000007175 0.000000564 0.000001777 -0.000001712 0.000007766 0.000002715 0.000005907 0.000000667 -0.000002996 -0.000007498 -0.000006385 0.000002998 -0.000001336 -0.000001624 -0.000017682 0.000006479 0.000015822 -0.000008890 -0.000001939 0.000007241 0.000011581 -0.000000354 -0.000018542 0.000018481 -0.000024055 0.000000874 -0.000005902 0.000003065 0.000003610 0.000001718 0.000001475 0.000002787 0.000000846 0.000006342 0.000003043 0.000000817 0.000001177 -0.000000389 0.000001478 0.000004939 0.000000070 -0.000017017 -0.000005970 0.000008112 0.000003994 0.000004978 0.000008254 262.24129999999985 AuxInfo=1/0/N:17,15,16,13,14,11,8,10,9,12,7,5,6,3,4,2,1/E:(2,3)(4,5)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,10.3,13.1,14.1,15.1/rA:30SSO1O1OO1NCCC3CC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s1;s1;;;s1;s1;s7;s8;s2s9;s5s6s9;s10;s10;s13;s14;s15s16;s8;s8;s9;s7;s11;s11;s13;s14;s15;s16;s17;s2;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000239909 EM64L-G09RevD.01 2-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C10H13NO4S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 262.24129999999985 0 1 AuxInfo=1/0/N:17,15,16,13,14,11,8,10,9,12,7,5,6,3,4,2,1/E:(2,3)(4,5)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,10.3,13.1,14.1,15.1/rA:30SSO1O1OO1NCCC3CC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s1;s1;;;s1;s1;s7;s8;s2s9;s5s6s9;s10;s10;s13;s14;s15s16;s8;s8;s9;s7;s11;s11;s13;s14;s15;s16;s17;s2;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12376.inp" -scrdir="/scratch/" chk=000239909-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 000239909 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 32 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000222 0.000050 0.071994 0.031151 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.785271e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1462.4572070021 212 484 212 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 0 262.24129999999985 AuxInfo=1/0/N:17,15,16,13,14,11,8,10,9,12,7,5,6,3,4,2,1/E:(2,3)(4,5)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,10.3,13.1,14.1,15.1/rA:30SSO1O1OO1NCCC3CC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s1;s1;;;s1;s1;s7;s8;s2s9;s5s6s9;s10;s10;s13;s14;s15s16;s8;s8;s9;s7;s11;s11;s13;s14;s15;s16;s17;s2;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.855731 0.000000 1.632618 5.368776 0.000000 1.629496 5.166335 2.835706 0.000000 4.521085 4.649802 3.951559 5.973126 0.000000 3.323300 5.203693 3.308695 4.898528 2.319143 0.000000 1.912433 3.212693 2.869194 2.824658 3.694184 2.848542 0.000000 2.015007 6.220056 3.015449 2.979477 5.197232 3.189811 3.016934 0.000000 2.835285 2.881482 2.990362 3.974477 2.392858 2.499540 1.481267 4.005428 0.000000 2.879367 7.537019 3.397538 3.587899 6.116479 4.173867 4.340814 1.482637 5.204347 0.000000 4.215376 1.898166 4.524981 5.103307 2.909883 3.502319 2.465299 5.259830 1.553997 6.580876 0.000000 3.328668 4.244130 3.136592 4.815841 1.395231 1.247851 2.477841 3.882660 1.531654 4.937645 2.515053 0.000000 3.656562 8.220197 3.555988 4.643091 5.964064 4.165576 5.074807 2.515961 5.600858 1.422100 7.045589 5.004987 0.000000 3.664856 8.346833 4.347148 3.766678 7.442324 5.534677 5.243044 2.523358 6.291691 1.422023 7.629844 6.230472 2.455269 0.000000 4.848299 9.535169 4.591507 5.611673 7.178533 5.505855 6.412752 3.810154 6.925857 2.455351 8.403081 6.322812 1.409947 2.829392 0.000000 4.854545 9.644288 5.227394 4.912126 8.445357 6.601527 6.546529 3.815368 7.494806 2.455877 8.897987 7.330066 2.830474 1.409852 2.452158 0.000000 5.350191 10.182607 5.332945 5.727295 8.332414 6.591011 7.049978 4.317517 7.771545 2.834892 9.241948 7.371412 2.447684 2.447021 1.415442 1.415472 0.000000 2.446082 6.015439 3.149659 3.751983 4.416038 2.229503 2.892227 1.099226 3.584939 2.206019 4.773091 3.125804 2.731051 3.461883 4.125773 4.641678 4.906560 0.000000 2.442749 6.137134 3.809237 2.916140 5.850764 3.853717 3.098941 1.099897 4.349340 2.200206 5.395839 4.471701 3.454380 2.731349 4.635618 4.126141 4.903896 1.832505 0.000000 2.974509 3.075422 2.667884 3.985276 2.557156 3.189673 2.174067 4.512693 1.110664 5.517337 2.182399 2.128650 5.811651 6.551889 7.032927 7.655090 7.867959 4.231992 4.965325 0.000000 2.366954 2.684780 3.419211 2.654163 4.454485 3.879154 1.043839 3.713586 2.071552 4.988668 2.631352 3.380611 5.856366 5.687140 7.139177 7.001148 7.639395 3.793223 3.586492 2.498649 0.000000 5.003167 2.440521 5.003287 5.984518 2.572487 3.867297 3.417165 6.074241 2.180960 7.317581 1.099823 2.745950 7.614060 8.444575 8.938562 9.654865 9.876991 5.495785 6.331155 2.475273 3.637200 0.000000 4.580578 2.475428 5.114745 5.494233 3.315386 3.457468 2.724080 5.238276 2.199087 6.643057 1.100621 2.771802 7.160883 7.698350 8.558007 9.011994 9.393683 4.655005 5.251842 3.102095 2.986330 1.798629 0.000000 3.690742 7.862769 3.340260 4.973242 5.092576 3.383857 4.828541 2.721145 5.093274 2.179804 6.508461 4.261692 1.095769 3.445785 2.180073 3.926159 3.443498 2.505099 3.770322 5.321339 5.723009 6.962508 6.622936 0.000000 3.706894 8.097548 4.715589 3.418703 7.814043 5.915904 5.139314 2.736362 6.365238 2.181809 7.588033 6.524815 3.447218 1.096081 3.925385 2.177858 3.441799 3.783280 2.512968 6.674062 5.414424 8.492960 7.618854 4.348740 0.000000 5.630277 10.171053 5.119723 6.516926 7.372719 5.875369 7.121093 4.688953 7.451243 3.447592 8.929103 6.689277 2.174847 3.924647 1.095271 3.444166 2.179933 4.826611 5.589087 7.502413 7.904388 9.356274 9.109435 2.511578 5.020615 0.000000 5.639295 10.351251 6.105698 5.422990 9.457738 7.618283 7.333184 4.695952 8.370291 3.447910 9.741743 8.314196 3.925716 2.174746 3.444488 1.095258 2.180485 5.595719 4.828646 8.513721 7.681690 10.542614 9.854691 5.021379 2.507942 4.348735 0.000000 6.387116 11.230278 6.267751 6.694585 9.279862 7.603038 8.120377 5.413244 8.808196 3.930620 10.295624 8.380137 3.439785 3.439126 2.180505 2.180278 1.095729 5.983686 5.981480 8.853273 8.695421 10.903095 10.469012 4.348717 4.346441 2.510340 2.510797 0.000000 4.916490 1.385718 5.805144 5.072048 5.351069 5.372989 3.188672 5.976873 3.385073 7.377798 2.476938 4.668092 8.232590 8.082600 9.575315 9.446768 10.122473 5.828367 5.663481 3.900205 2.570165 3.308622 2.490157 7.973831 7.699652 10.305626 10.092356 11.195607 0.000000 5.076280 5.609970 4.412518 6.619051 0.994982 2.408680 4.435646 5.457820 3.271997 6.243434 3.814398 1.970000 5.894514 7.627885 7.038928 8.541462 8.286583 4.576446 6.195684 3.474120 5.286419 3.458560 4.056055 4.917819 8.107029 7.108306 9.593519 9.189780 6.241269 0.000000 C10H13NO4S2 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 0 262.24129999999985 AuxInfo=1/0/N:17,15,16,13,14,11,8,10,9,12,7,5,6,3,4,2,1/E:(2,3)(4,5)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,10.3,13.1,14.1,15.1/rA:30SSO1O1OO1NCCC3CC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s1;s1;;;s1;s1;s7;s8;s2s9;s5s6s9;s10;s10;s13;s14;s15s16;s8;s8;s9;s7;s11;s11;s13;s14;s15;s16;s17;s2;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7882692 0.1864542 0.1620539 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= 9316 NPrTT= 46147 LenC2= 8000 LenP2D= 24962. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 1.13D-03 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 200 200 200 200 200 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1538.74728983563 -1538.36474566405 0.382544171586 -1538.84248620455 -0.477740540503 -1538.84378059075 -0.001294386201 -1539.34635698963 -0.502576398883 -1539.34850729534 -0.002150305710 -1539.38316912977 -0.034661834429 -1539.39249525665 -0.009326126872 -1539.39441165682 -0.001916400176 -1539.39454841357 -0.000136756748 -1539.39456213490 -0.000013721327 -1539.39456550350 -0.000003368607 -1539.39455335454 0.000012148966 -1539.39455327492 0.000000079619 -1539.39455336624 -0.000000091319 -1539.39455376821 -0.000000401974 -1539.39455380791 -0.000000039699 -1539.39455381036 -0.000000002451 -1539.39455381117 -0.000000000802 -1539.39455381122 -0.000000000059 -1539.39455381126 -0.000000000035 -1539.39455381126 0.000000000004 -1539.39455381 22 1.533775541145e+03 -6.554135635793e+03 2.018508333835e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=259882357. IVT= 156334 IEndB= 156334 NGot= 939524096 MDV= 684473432 LenX= 684473432 LenY= 684428047 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= 22578 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= 939523580 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=259735081. 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= 22578 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= 1.08D-14 1.08D-09 XBig12= 5.48D+02 1.56D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.08D-14 1.08D-09 XBig12= 2.61D+02 4.54D+00. 90 vectors produced by pass 2 Test12= 1.08D-14 1.08D-09 XBig12= 8.47D-01 1.51D-01. 90 vectors produced by pass 3 Test12= 1.08D-14 1.08D-09 XBig12= 3.87D-04 1.62D-03. 77 vectors produced by pass 4 Test12= 1.08D-14 1.08D-09 XBig12= 8.08D-08 2.75D-05. 10 vectors produced by pass 5 Test12= 1.08D-14 1.08D-09 XBig12= 7.28D-12 2.16D-07. 3 vectors produced by pass 6 Test12= 1.08D-14 1.08D-09 XBig12= 1.36D-15 3.97D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 450 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 180.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 259.383 -8.999 171.821 -1.763 11.802 110.222 432.618 -13.256 387.637 -4.102 42.756 248.429 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1831.600S Fri Feb 2 14:48:49 2018 -88.28469 -88.10435 -18.83444 -18.79286 -18.76575 -18.76361 -14.03906 -10.06343 -9.98166 -9.96154 -9.95282 -9.93427 -9.92080 -9.92054 -9.91965 -9.91811 -9.91778 -7.87632 -7.70611 -5.89639 -5.89499 -5.89264 -5.72931 -5.72465 -5.71469 -1.04278 -0.96858 -0.96197 -0.87658 -0.85120 -0.79434 -0.74523 -0.72881 -0.69215 -0.68749 -0.65819 -0.60831 -0.59482 -0.55974 -0.55630 -0.53684 -0.48761 -0.47530 -0.47307 -0.44566 -0.44271 -0.43096 -0.42677 -0.42121 -0.41492 -0.40557 -0.39318 -0.38722 -0.38489 -0.37659 -0.36814 -0.36313 -0.35749 -0.33513 -0.32042 -0.31171 -0.31046 -0.30074 -0.26952 -0.25962 -0.25780 -0.24465 -0.23802 -0.23555 -0.23321 -0.22518 -0.22330 -0.10611 -0.07956 -0.05690 -0.04893 -0.04248 -0.01398 -0.00319 0.00208 0.01389 0.02191 0.07156 0.08542 0.09109 0.10122 0.10676 0.11513 0.12257 0.12909 0.13171 0.13819 0.14409 0.15008 0.15283 0.16373 0.17362 0.17858 0.21006 0.21313 0.22631 0.24720 0.25086 0.25157 0.26820 0.27225 0.27850 0.28577 0.30174 0.30825 0.32421 0.33264 0.34276 0.34710 0.35453 0.35528 0.36905 0.37231 0.37426 0.38695 0.39033 0.39259 0.40400 0.41885 0.42477 0.43291 0.44867 0.46406 0.46605 0.47768 0.48284 0.50225 0.51182 0.52866 0.54029 0.55261 0.56021 0.57714 0.59200 0.59884 0.61133 0.62082 0.63899 0.64313 0.65935 0.66952 0.67857 0.69091 0.71418 0.72206 0.73117 0.75612 0.76194 0.77983 0.79718 0.81691 0.81985 0.83405 0.87533 0.87964 0.89909 0.90376 0.90786 0.91421 0.95558 0.96685 0.97385 0.98173 1.02275 1.03057 1.04586 1.06860 1.09279 1.11985 1.14700 1.16414 1.21396 1.23938 1.25635 1.28498 1.32438 1.35355 1.40357 1.47570 1.56361 1.58921 1.71572 5.08437 5.09576 5.10476 5.13006 5.13285 5.16212 7.28362 7.33472 22.29011 22.36031 22.51046 22.53763 22.54004 22.59351 22.60045 22.65499 22.66436 22.76151 31.45631 41.41905 41.42815 41.44089 41.52288 191.50441 191.56302 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 S O O O O N C C C C C C C C C C H H H H H H H H H H H H H 0.980429 -0.001816 -0.535991 -0.547729 -0.414823 -0.236555 -0.540804 -0.772545 -0.081155 0.521765 -0.769987 0.223980 -0.343130 -0.357504 -0.215146 -0.215795 -0.225641 0.333057 0.278650 0.310152 0.311745 0.312572 0.288115 0.249284 0.245957 0.231495 0.232735 0.233548 0.115431 0.389704 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 S S O O O O N C C C C C C C C C C 0.980429 0.113615 -0.535991 -0.547729 -0.025118 -0.236555 -0.229059 -0.160838 0.228997 0.521765 -0.169300 0.223980 -0.093846 -0.111547 0.016349 0.016940 0.007907 0.00000 3.19174692e-02 1.15598674e+00 -1.33881161e+00 2.59382698e+02 -8.99890889e+00 1.71821313e+02 -1.76311789e+00 1.18024706e+01 1.10222409e+02 -7.0571 -3.2718 -0.0024 -0.0021 -0.0015 6.6441 11.8794 21.9200 42.7896 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 11.4763 21.4372 42.7456 52.4866 68.5561 80.9104 92.3042 114.4699 119.2042 149.5924 174.8763 181.4087 190.6296 225.0387 249.7017 282.4192 305.3690 333.5691 352.3712 400.3619 402.8477 457.5723 479.0779 517.1053 526.4800 557.1608 575.5184 606.6676 615.4149 645.3933 695.6396 720.0181 772.8725 776.0701 807.3305 815.3440 819.6227 851.9357 875.0144 884.7261 934.7183 940.9887 971.4813 982.2944 989.6010 1002.5077 1026.3188 1032.6446 1047.5415 1081.8340 1105.8296 1132.3492 1176.4802 1187.9686 1191.5490 1221.2300 1237.0552 1239.4178 1278.9284 1286.5879 1292.8320 1331.5763 1376.4766 1389.1107 1431.4377 1438.9557 1445.0713 1484.5415 1588.9974 1611.0467 1667.6710 2434.4984 2974.2643 3058.3000 3062.0407 3129.6323 3135.1233 3140.8869 3144.7811 3155.9951 3157.3751 3169.8625 3296.4993 3527.5101 6.0487 8.7180 4.1421 8.9733 6.2144 8.1233 6.4872 4.9229 5.3022 3.2760 1.8293 2.7985 6.6906 7.2173 7.2404 7.3166 5.5770 6.3147 2.1063 3.5965 4.2714 5.2740 5.3387 4.4284 4.2278 2.0899 4.2635 2.5747 6.2470 2.6990 1.7182 3.9513 1.9799 1.4795 4.1924 3.5245 3.1620 1.2512 2.2934 2.1584 1.4402 2.2310 2.0267 1.4009 5.9679 1.3404 2.1928 3.5048 2.7235 1.5663 2.1052 1.1259 1.0542 1.2419 1.1206 1.1454 2.2092 1.3471 1.2853 1.4883 1.2083 1.2734 1.5771 8.7565 1.0889 1.2362 1.9807 2.3405 5.9420 5.9657 9.1488 1.0387 1.0816 1.0575 1.0575 1.0851 1.0884 1.1081 1.0928 1.1000 1.1100 1.1018 1.0732 1.0643 0.0005 0.0024 0.0045 0.0146 0.0172 0.0313 0.0326 0.0380 0.0444 0.0432 0.0330 0.0543 0.1433 0.2153 0.2660 0.3438 0.3064 0.4140 0.1541 0.3397 0.4084 0.6506 0.7219 0.6977 0.6905 0.3822 0.8320 0.5583 1.3940 0.6624 0.4899 1.2069 0.6968 0.5250 1.6100 1.3805 1.2515 0.5351 1.0346 0.9954 0.7413 1.1639 1.1270 0.7964 3.4434 0.7937 1.3609 2.2020 1.7609 1.0800 1.5168 0.8506 0.8597 1.0326 0.9374 1.0065 1.9919 1.2192 1.2386 1.4515 1.1899 1.3303 1.7606 9.9553 1.3146 1.5081 2.4370 3.0391 8.8395 9.1228 14.9911 3.6271 5.6374 5.8277 5.8418 6.2621 6.3027 6.4404 6.3678 6.4551 6.5196 6.5227 6.8711 7.8030 0.5575 0.9271 0.2477 3.0503 5.8644 0.4022 5.3360 7.4128 1.3895 8.7084 59.3106 4.8419 0.2848 2.7493 1.5598 3.6959 5.5914 32.1135 0.6481 15.7138 25.7996 76.3412 12.9804 27.7390 12.4392 85.0351 11.5949 89.2012 1.0329 61.3487 50.8724 8.8971 20.9234 0.6944 38.7892 4.5573 83.2104 0.3400 46.3046 18.4184 2.1856 52.1238 18.4964 0.3072 0.4765 0.0898 4.3782 210.9378 112.8585 28.1320 25.0735 2.4329 0.0343 23.7837 3.0253 10.8849 55.9664 1.7730 30.3067 16.4675 9.6243 0.7461 31.0080 1.7842 10.5186 8.1847 11.9770 3.3570 0.6412 7.9236 241.1577 16.7865 13.9344 8.4648 7.4664 0.9623 0.2465 0.9634 14.4823 33.1959 6.5232 22.7108 68.6098 44.4052 16 16 8 8 8 8 7 6 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