Gaussian 09 GINC-KIMIK2027 CBGUSER 000066471 EM64L-G09RevD.01 30-May-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 292.2257999999998 0 1 AuxInfo=1/0/N:12,8,21,19,20,18,17,14,15,16,13,10,11,9,6,7,4,5,2,3,1/E:(4,5)(8,9)(17,18)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1,19.1,20.1/rA:35SO1O1O1O1NNCC3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s1;;;s1;s4s5;s6;s1;s6;s7s9;s8;s9;s10;s10;s11;s13;s16s17;s14;s15;s19s20;s8;s8;s12;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8741.inp" -scrdir="/scratch/" chk=000066471.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000066471 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 32 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 1 1 4 5 6 6 7 8 8 8 9 9 10 10 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 19 19 20 20 21 2 3 6 9 7 7 8 10 11 12 22 23 11 13 14 15 16 24 25 26 17 27 19 28 20 29 18 30 18 31 32 21 33 21 34 35 1.4517 1.4515 1.7423 1.7726 1.2535 1.2535 1.4966 1.4277 1.4226 1.5194 1.0951 1.0949 1.3842 1.3853 1.3949 1.395 1.3948 1.0944 1.0952 1.0947 1.3948 1.0838 1.3949 1.0867 1.3949 1.0846 1.3949 1.087 1.3948 1.0862 1.0862 1.3947 1.0861 1.3949 1.0862 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 2 2 2 3 3 6 1 1 8 4 4 5 6 6 6 12 12 22 1 1 11 6 6 14 7 7 9 8 8 8 24 24 25 9 9 17 10 10 19 10 10 20 11 11 18 13 13 18 16 16 17 14 14 21 15 15 21 19 19 20 1 1 1 1 1 1 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 3 6 9 6 9 9 8 10 10 5 11 11 12 22 23 22 23 23 11 13 13 14 15 15 9 16 16 24 25 26 25 26 26 17 27 27 19 28 28 20 29 29 18 30 30 18 31 31 17 32 32 21 33 33 21 34 34 20 35 35 119.2734 109.9177 106.9668 109.4949 106.9883 102.8712 116.2693 116.7174 116.9535 122.2385 118.8792 118.8823 111.1793 109.317 110.6407 106.9498 110.8052 107.81 120.9292 117.5966 121.4742 120.0107 119.9918 119.9975 122.0862 118.6424 119.2714 111.865 111.0747 110.1067 107.9826 107.5369 108.1269 119.2493 123.33 117.355 120.0018 121.0449 118.9513 119.9932 121.4708 118.5273 120.0029 122.3394 117.6577 120.0043 120.026 119.9665 119.9979 120.0392 119.9627 120.0013 120.0031 119.9955 120.0048 120.0107 119.9841 120.0015 120.0018 119.9967 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 2 2 3 3 9 9 2 2 3 3 6 6 1 1 1 10 10 10 1 1 8 8 4 4 5 5 6 6 6 22 22 22 23 23 23 1 1 13 13 1 1 11 11 6 6 15 15 6 6 14 14 7 7 9 9 9 9 27 27 10 10 28 28 10 10 29 29 11 11 30 30 13 13 31 31 14 14 33 33 15 15 34 34 1 1 1 1 1 1 1 1 1 1 1 1 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 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 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 6 6 6 6 6 6 9 9 9 9 9 9 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 8 10 8 10 8 10 11 13 11 13 11 13 12 22 23 12 22 23 14 15 14 15 9 16 9 16 24 25 26 24 25 26 24 25 26 7 16 7 16 17 27 17 27 19 28 19 28 20 29 20 29 18 30 18 30 18 31 18 31 21 33 21 33 21 34 21 34 17 32 17 32 16 32 16 32 20 35 20 35 19 35 19 35 11.8243 156.3438 -121.0188 23.5007 125.4763 -90.0042 -84.2185 95.8078 44.6668 -135.3069 159.9918 -19.9819 -156.9711 -39.1237 79.4558 58.5947 176.442 -64.9784 -84.2783 95.6853 59.9958 -120.0406 179.9881 0.0039 -0.0286 179.9872 -66.4624 54.2778 174.0226 174.2658 -64.994 54.7508 57.0168 177.757 -62.4982 0.0196 -179.9962 179.9923 -0.0236 -179.9998 -3.0284 0.0267 176.9981 179.9761 0.4894 0.0125 -179.4742 -179.9727 1.1147 -0.009 -178.9216 179.993 0.0328 0.0084 -179.9519 -0.0145 179.3395 -177.1656 2.1884 -0.0068 -179.8943 179.4907 -0.3969 -0.0001 -179.7561 178.9443 -0.8117 0.0033 -179.8506 179.9654 0.1115 -0.0002 179.8538 -179.3546 0.4994 -0.0024 179.9631 179.8852 -0.1493 0.0059 -179.9597 179.7619 -0.2037 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 189 210 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12561 NPrTT= 64028 LenC2= 11261 LenP2D= 35827. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 6.16D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 Using GEDIIS/GDIIS optimizer. local minimum Step number 51 out of a maximum of 189 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00139 0.00338 0.00461 0.00578 0.01120 0.01262 0.01544 0.01639 0.02016 0.02072 0.02079 0.02113 0.02138 0.02153 0.02159 0.02160 0.02163 0.02170 0.02183 0.02190 0.02207 0.02239 0.02463 0.02620 0.03531 0.04708 0.05512 0.05563 0.05799 0.06531 0.09142 0.09468 0.09857 0.10586 0.11525 0.11917 0.12460 0.13906 0.15008 0.15536 0.15900 0.15949 0.15993 0.16002 0.16010 0.16012 0.16030 0.16094 0.16130 0.16305 0.17229 0.20437 0.21374 0.21856 0.22022 0.22072 0.22448 0.22928 0.23855 0.24432 0.25479 0.28510 0.29540 0.30170 0.31192 0.33661 0.34229 0.34330 0.34383 0.34415 0.34666 0.35233 0.35262 0.35267 0.35268 0.35273 0.35355 0.35496 0.35547 0.35932 0.38985 0.41412 0.42283 0.42757 0.43602 0.44092 0.45095 0.46399 0.46456 0.46794 0.46944 0.47173 0.47452 0.47992 0.52493 0.64484 0.78092 0.83031 0.96890 RFO step: Lambda=-1.77736480D-07. 1 2 0.00108062 0.00000093 0.00000079 0.00000008 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 3.08731 3.06947 4.09427 3.65070 2.43819 2.42869 2.82108 2.68525 2.81575 2.92001 2.08819 2.09409 2.67030 2.65772 2.70163 2.69827 2.66883 2.08459 2.08631 2.08821 2.67407 2.06930 2.65922 2.06834 2.65929 2.06701 2.66425 2.06659 2.66926 2.06868 2.06806 2.67742 2.07032 2.67435 2.06926 2.07001 2.12994 1.90536 1.88918 1.85684 1.91932 1.71843 1.79548 1.85631 2.06530 2.18034 2.04993 2.05252 1.91286 1.87379 1.97876 1.90082 1.93962 1.85461 2.16111 2.02378 2.09735 2.17103 2.03700 2.07508 2.14414 2.03972 2.09835 1.95159 1.93115 1.90870 1.88682 1.89231 1.89189 2.08800 2.06930 2.12564 2.09681 2.10236 2.08401 2.10322 2.07342 2.10655 2.08886 2.06472 2.12956 2.09860 2.08408 2.10048 2.09501 2.08815 2.10002 2.10259 2.08802 2.09250 2.09770 2.08946 2.09603 2.09054 2.09514 2.09750 -0.36035 1.82239 -2.68936 -0.50663 1.60755 -2.49290 -0.86021 2.23467 1.50581 -1.68250 -2.84094 0.25394 -2.89368 -0.83165 1.21123 1.35030 -2.87085 -0.82798 -1.85491 1.29973 0.15162 -2.97692 2.81458 -0.37459 -0.35556 2.73846 -1.13189 0.97246 3.05522 3.10615 -1.07269 1.01007 1.06888 -3.10995 -1.02720 -0.11327 3.07744 3.07691 -0.01557 -3.09784 0.02084 -0.00114 3.11754 -3.09542 0.04232 0.03286 -3.11259 3.11394 -0.02740 -0.01535 3.12649 -3.07624 0.05537 0.01910 -3.13248 0.01424 -3.13455 -3.10367 0.03072 -0.02924 3.12596 3.11617 -0.01181 -0.00596 3.13312 3.13538 -0.00873 -0.00599 3.13053 -3.13721 -0.00069 -0.01068 3.13602 3.13818 0.00169 0.00762 -3.12827 3.13557 -0.00032 0.01005 -3.13725 -3.12902 0.00686 0.00002 0.00007 0.00000 -0.00010 0.00005 0.00000 0.00000 0.00001 0.00002 -0.00002 0.00001 0.00001 0.00002 0.00003 -0.00003 0.00003 -0.00002 0.00000 0.00000 0.00000 -0.00003 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00003 0.00000 0.00004 0.00002 -0.00002 0.00000 -0.00002 -0.00002 0.00003 -0.00002 -0.00002 0.00001 0.00004 0.00001 -0.00001 0.00010 -0.00007 -0.00003 -0.00003 0.00004 -0.00001 0.00004 -0.00004 0.00000 -0.00003 0.00001 0.00002 0.00001 0.00000 -0.00001 0.00002 -0.00003 0.00000 0.00002 0.00000 -0.00002 -0.00001 0.00001 -0.00001 0.00002 -0.00003 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00002 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00004 0.00004 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00002 -0.00001 -0.00002 -0.00001 -0.00003 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00007 -0.00026 -0.00038 0.00004 0.00002 0.00014 0.00010 0.00002 -0.00010 0.00003 -0.00002 0.00008 0.00006 -0.00008 0.00001 -0.00007 -0.00002 0.00002 0.00003 -0.00003 0.00003 0.00001 0.00005 0.00000 0.00000 0.00002 0.00002 -0.00004 0.00000 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00003 0.00016 -0.00011 -0.00017 0.00009 -0.00002 -0.00009 -0.00015 0.00005 -0.00011 0.00006 -0.00002 -0.00013 -0.00012 0.00008 0.00014 0.00005 0.00021 0.00000 -0.00020 -0.00005 0.00000 0.00005 0.00004 -0.00012 0.00009 -0.00008 0.00000 0.00010 0.00000 0.00002 -0.00005 0.00013 -0.00015 0.00003 -0.00003 0.00007 -0.00004 -0.00002 -0.00005 0.00007 0.00003 -0.00008 0.00005 -0.00001 -0.00004 0.00005 -0.00005 0.00001 0.00004 0.00000 0.00001 -0.00001 -0.00003 0.00004 -0.00001 0.00002 -0.00002 0.00000 -0.00057 -0.00079 -0.00052 -0.00074 -0.00034 -0.00056 -0.00077 -0.00044 -0.00076 -0.00043 -0.00090 -0.00056 -0.00056 -0.00055 -0.00064 -0.00036 -0.00035 -0.00044 0.00033 0.00018 0.00016 0.00001 0.00172 0.00193 0.00177 0.00197 -0.00073 -0.00078 -0.00077 -0.00060 -0.00065 -0.00064 -0.00079 -0.00084 -0.00083 0.00035 0.00014 0.00000 -0.00021 -0.00023 0.00019 0.00010 0.00052 -0.00008 0.00009 0.00007 0.00024 0.00004 0.00007 -0.00010 -0.00007 0.00003 -0.00019 0.00023 0.00001 -0.00002 0.00024 -0.00045 -0.00019 0.00001 -0.00007 -0.00016 -0.00024 0.00005 -0.00007 0.00002 -0.00010 -0.00015 -0.00020 0.00008 0.00002 0.00004 0.00010 -0.00022 -0.00016 -0.00007 -0.00005 0.00002 0.00003 0.00004 0.00002 0.00016 0.00015 0.00004 0.00013 0.00048 -0.00060 0.00007 -0.00002 -0.00003 -0.00002 0.00012 -0.00007 0.00002 0.00006 0.00004 0.00009 -0.00008 0.00006 -0.00006 0.00001 -0.00001 0.00000 -0.00008 0.00005 0.00003 -0.00002 -0.00003 -0.00005 -0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00003 -0.00001 0.00001 0.00000 -0.00001 0.00009 -0.00020 0.00023 -0.00015 -0.00026 0.00034 0.00003 -0.00025 0.00014 -0.00010 0.00006 0.00005 -0.00015 -0.00009 0.00011 0.00031 -0.00003 -0.00013 0.00048 -0.00032 -0.00018 -0.00012 0.00018 -0.00007 -0.00007 -0.00001 0.00007 -0.00018 0.00004 0.00015 0.00006 -0.00003 -0.00003 0.00013 -0.00017 0.00001 0.00010 0.00001 -0.00012 -0.00002 0.00009 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0.00067 0.00055 0.00061 -0.00044 -0.00112 -0.00035 -0.00103 0.00015 0.00032 -0.00006 0.00012 -0.00004 -0.00009 0.00015 0.00011 -0.00044 0.00002 -0.00049 -0.00003 -0.00001 0.00008 0.00069 0.00078 0.00001 -0.00014 -0.00017 -0.00031 -0.00018 -0.00025 -0.00014 -0.00020 0.00013 0.00016 -0.00034 -0.00031 0.00013 0.00009 0.00004 0.00000 -0.00004 -0.00008 0.00010 0.00007 0.00013 0.00016 0.00019 0.00023 3.08733 3.06966 4.09449 3.64972 2.43830 2.42869 2.82118 2.68532 2.81589 2.91984 2.08825 2.09412 2.67043 2.65787 2.70148 2.69835 2.66870 2.08458 2.08631 2.08823 2.67397 2.06938 2.65926 2.06836 2.65926 2.06696 2.66426 2.06661 2.66922 2.06867 2.06805 2.67737 2.07031 2.67437 2.06925 2.07001 2.13004 1.90519 1.88956 1.85658 1.91889 1.71887 1.79550 1.85598 2.06529 2.18029 2.04989 2.05263 1.91269 1.87357 1.97875 1.90120 1.93973 1.85454 2.16180 2.02347 2.09698 2.17087 2.03719 2.07505 2.14411 2.03959 2.09850 1.95134 1.93119 1.90896 1.88687 1.89230 1.89181 2.08827 2.06898 2.12569 2.09688 2.10244 2.08385 2.10318 2.07346 2.10655 2.08895 2.06445 2.12974 2.09857 2.08397 2.10062 2.09491 2.08817 2.10010 2.10255 2.08802 2.09254 2.09774 2.08943 2.09601 2.09051 2.09517 2.09749 -0.36095 1.82162 -2.68977 -0.50720 1.60751 -2.49310 -0.86073 2.23421 1.50539 -1.68286 -2.84158 0.25336 -2.89434 -0.83207 1.21056 1.35005 -2.87086 -0.82823 -1.85457 1.30028 0.15173 -2.97660 2.81627 -0.37295 -0.35323 2.74074 -1.13273 0.97154 3.05438 3.10544 -1.07347 1.00938 1.06798 -3.11093 -1.02809 -0.11265 3.07812 3.07746 -0.01496 -3.09828 0.01972 -0.00149 3.11651 -3.09527 0.04264 0.03280 -3.11248 3.11390 -0.02749 -0.01520 3.12660 -3.07668 0.05538 0.01861 -3.13252 0.01423 -3.13447 -3.10298 0.03150 -0.02923 3.12582 3.11601 -0.01213 -0.00614 3.13287 3.13523 -0.00894 -0.00586 3.13069 -3.13756 -0.00100 -0.01055 3.13611 3.13821 0.00169 0.00758 -3.12835 3.13568 -0.00025 0.01018 -3.13709 -3.12883 0.00709 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000103 0.000020 0.004556 0.001081 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.456007e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 1 1 4 5 6 6 7 8 8 8 9 9 10 10 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 19 19 20 20 21 2 3 6 9 7 7 8 10 11 12 22 23 11 13 14 15 16 24 25 26 17 27 19 28 20 29 18 30 18 31 32 21 33 21 34 35 1.6337 1.6243 2.1666 1.9319 1.2902 1.2852 1.4929 1.421 1.49 1.5452 1.105 1.1081 1.4131 1.4064 1.4296 1.4279 1.4123 1.1031 1.104 1.105 1.4151 1.095 1.4072 1.0945 1.4072 1.0938 1.4099 1.0936 1.4125 1.0947 1.0944 1.4168 1.0956 1.4152 1.095 1.0954 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 2 2 2 3 3 6 1 1 8 4 4 5 6 6 6 12 12 22 1 1 11 6 6 14 7 7 9 8 8 8 24 24 25 9 9 17 10 10 19 10 10 20 11 11 18 13 13 18 16 16 17 14 14 21 15 15 21 19 19 20 1 1 1 1 1 1 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 3 6 9 6 9 9 8 10 10 5 11 11 12 22 23 22 23 23 11 13 13 14 15 15 9 16 16 24 25 26 25 26 26 17 27 27 19 28 28 20 29 29 18 30 30 18 31 31 17 32 32 21 33 33 21 34 34 20 35 35 122.0367 109.1691 108.2418 106.3891 109.9688 98.4589 102.8737 106.3588 118.3329 124.9245 117.4525 117.6006 109.5989 107.3601 113.3746 108.9087 111.1322 106.2615 123.8225 115.9543 120.1692 124.3911 116.7116 118.8932 122.8502 116.8671 120.2264 111.8182 110.6467 109.3605 108.1067 108.4213 108.3975 119.6338 118.5624 121.7903 120.1381 120.4564 119.4051 120.5054 118.7983 120.6963 119.683 118.2995 122.015 120.2407 119.4092 120.3488 120.0351 119.6421 120.3221 120.4693 119.6345 119.8917 120.1891 119.7173 120.0935 119.7789 120.0424 120.1779 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 2 2 3 3 9 9 2 2 3 3 6 6 1 1 1 10 10 10 1 1 8 8 4 4 5 5 6 6 6 22 22 22 23 23 23 1 1 13 13 1 1 11 11 6 6 15 15 6 6 14 14 7 7 9 9 9 9 27 27 10 10 28 28 10 10 29 29 11 11 30 30 13 13 31 31 14 14 33 33 15 15 34 1 1 1 1 1 1 1 1 1 1 1 1 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 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 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 6 6 6 6 6 6 9 9 9 9 9 9 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 8 10 8 10 8 10 11 13 11 13 11 13 12 22 23 12 22 23 14 15 14 15 9 16 9 16 24 25 26 24 25 26 24 25 26 7 16 7 16 17 27 17 27 19 28 19 28 20 29 20 29 18 30 18 30 18 31 18 31 21 33 21 33 21 34 21 34 17 32 17 32 16 32 16 32 20 35 20 35 19 35 19 -20.6466 104.415 -154.0892 -29.0276 92.1057 -142.8327 -49.2864 128.037 86.2764 -96.4002 -162.774 14.5495 -165.7957 -47.6498 69.3981 77.3667 -164.4874 -47.4395 -106.2787 74.4692 8.6869 -170.5652 161.2633 -21.4626 -20.3718 156.9023 -64.8526 55.7177 175.0509 177.9691 -61.4606 57.8726 61.2424 -178.1872 -58.854 -6.49 176.3244 176.2938 -0.8919 -177.4933 1.1938 -0.0652 178.6219 -177.3544 2.4247 1.8826 -178.3384 178.4155 -1.57 -0.8796 179.1349 -176.2553 3.1724 1.0944 -179.4779 0.816 -179.5963 -177.8273 1.7604 -1.6751 179.1045 178.5436 -0.6769 -0.3415 179.5145 179.6438 -0.5002 -0.3434 179.3661 -179.7491 -0.0396 -0.6119 179.6805 179.8043 0.0968 0.4366 -179.2367 179.6551 -0.0182 0.5758 -179.7513 -179.2796 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 292.2257999999998 AuxInfo=1/0/N:12,8,21,19,20,18,17,14,15,16,13,10,11,9,6,7,4,5,2,3,1/E:(4,5)(8,9)(17,18)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1,19.1,20.1/rA:35SO1O1O1O1NNCC3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s1;;;s1;s4s5;s6;s1;s6;s7s9;s8;s9;s10;s10;s11;s13;s16s17;s14;s15;s19s20;s8;s8;s12;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.451668 0.000000 1.451480 2.504945 0.000000 4.319707 4.684247 4.003461 0.000000 2.564372 2.912145 2.061694 2.195171 0.000000 1.742315 2.620361 2.613500 5.900673 4.246858 0.000000 3.067180 3.519193 2.868281 1.253510 1.253461 4.659136 0.000000 2.753825 2.912694 3.729943 7.048876 5.265776 1.496583 5.796905 0.000000 1.772597 2.598320 2.598532 3.576341 2.764315 2.748404 2.455952 3.913637 0.000000 2.703859 3.868461 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8.276865 4.347288 6.583228 2.458511 7.870167 4.646180 6.650258 1.407199 2.826576 9.030069 7.988467 9.079545 0.000000 4.628924 5.806969 3.914522 8.942592 6.979752 3.727147 7.652766 4.956454 5.840696 2.461520 7.112905 5.400577 5.761654 2.833313 1.407238 8.144347 6.987889 8.086703 2.449879 0.000000 5.304479 6.180232 4.737829 9.757335 7.731659 4.262109 8.483175 5.186631 6.762700 2.843712 8.044900 5.519341 6.765068 2.451448 2.446638 9.159980 8.054825 9.161432 1.416830 1.415207 0.000000 2.808286 2.798620 4.328289 5.849274 5.040479 2.105733 4.935677 1.105025 3.159426 3.384328 4.170202 2.171497 3.202556 3.989591 4.529492 5.003001 4.238974 5.031372 5.393317 5.804069 6.168077 0.000000 3.133228 2.861981 4.327153 6.860394 5.598192 2.183860 5.866788 1.108145 4.328871 2.770174 5.403424 2.202337 4.571456 2.742232 4.165585 6.464506 5.794542 6.631099 4.106921 5.163326 5.145779 1.770552 0.000000 4.827892 5.197623 5.749736 8.804507 7.615892 2.798967 7.750392 2.207160 5.605881 2.974573 6.898356 1.103119 5.180242 2.860491 4.120838 7.690300 6.202093 7.386433 3.916072 4.919838 4.837636 3.103668 2.577449 0.000000 4.576995 5.121196 5.703020 7.989002 7.161927 2.709019 7.018355 2.193075 4.711062 3.533706 5.930112 1.104026 3.979840 4.066240 4.463608 6.461276 4.741789 5.948979 5.246858 5.570166 5.904357 2.526685 3.117353 1.786825 0.000000 5.035762 5.015712 6.332590 8.284846 7.496696 3.435889 7.415238 2.177353 5.493003 4.177020 6.572547 1.105033 5.127815 4.208651 5.432743 7.229312 5.957220 6.957218 5.440982 6.438756 6.445902 2.484307 2.526161 1.791192 1.791659 0.000000 2.881809 4.135366 3.706392 5.771882 4.936447 2.300937 4.702952 3.106170 2.156313 3.387496 3.425886 3.665117 1.095024 4.709758 3.587893 3.925335 2.198656 3.454460 5.819278 4.964117 5.931795 2.932053 4.097370 4.290455 3.157766 4.500545 0.000000 4.127817 4.250829 4.648851 8.441204 6.779868 2.796809 7.315301 2.632250 5.665376 2.197306 6.894007 3.031184 5.801308 1.094516 3.458771 8.034249 7.122791 8.132001 2.165779 3.927622 3.438050 3.668355 2.113366 2.533232 3.927212 3.604560 5.068249 0.000000 3.278917 4.795767 2.794707 7.260223 5.570849 2.612243 5.988225 4.093041 3.940602 2.177148 5.217502 4.718336 3.706180 3.447284 1.093815 6.104139 4.865341 5.953187 3.920319 2.179058 3.442353 4.620957 4.659820 4.669963 4.599064 5.798161 2.992911 4.359012 0.000000 5.117580 5.421304 5.822715 2.394471 3.863962 6.482672 2.630492 6.775082 3.427780 7.645556 2.157515 7.786529 3.923992 8.833108 7.829738 1.093590 3.448867 2.195084 9.995855 9.120571 10.130216 5.907102 7.342179 8.705678 7.485525 8.154084 5.018118 8.970530 7.106909 0.000000 5.014658 6.059241 5.800310 6.081529 6.117113 4.785510 5.397940 5.252589 3.427421 5.893779 3.910909 5.488837 2.173034 7.198088 5.937193 3.438613 1.094700 2.180851 8.288967 7.231967 8.311899 4.739094 6.286544 6.256782 4.669673 6.062372 2.529745 7.495505 5.146148 4.361500 0.000000 5.844173 6.546691 6.623762 4.813056 5.722921 6.428856 4.642270 6.760597 3.916276 7.638498 3.430609 7.327955 3.444787 8.935570 7.723787 2.170610 2.180294 1.094373 10.094744 9.045570 10.151114 5.963293 7.619589 8.236749 6.694741 7.732144 4.365100 9.145049 6.888832 2.530985 2.518129 0.000000 5.865250 6.218659 5.736919 10.316490 8.365738 4.683469 9.116550 4.998596 7.523088 3.449824 8.782086 5.185278 7.631174 2.169122 3.922140 9.969952 8.973397 10.052714 1.095567 3.442409 2.180556 6.060908 4.582406 4.360932 5.899318 5.828327 6.805471 2.486332 5.015885 10.918138 9.273410 11.072685 0.000000 5.300542 6.595118 4.357142 9.368626 7.405571 4.594137 8.084764 5.917428 6.337058 3.451451 7.543328 6.350564 6.213712 3.928238 2.169585 8.503612 7.339758 8.410334 3.443489 1.095005 2.180798 6.697465 6.192475 5.896003 6.403373 7.415899 5.469353 5.022461 2.508469 9.455295 7.539063 9.321233 4.348894 0.000000 6.328159 7.175022 5.628293 10.719169 8.634494 5.357282 9.445751 6.257813 7.799091 3.939113 9.057297 6.527645 7.806844 3.441818 3.439108 10.176666 9.076694 10.182299 2.182043 2.182034 1.095404 7.252492 6.166760 5.771468 6.912692 7.425086 6.974407 4.337951 4.349031 11.134302 9.308454 11.162365 2.511224 2.514908 0.000000 0.5272313 0.1746286 0.1606332 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= 237 237 237 238 238 MxSgAt= 35 MxSgA2= 35. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12561 NPrTT= 64028 LenC2= 10952 LenP2D= 34318. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 6.87D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 236 237 237 237 237 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1347.87688983783 -1348.04794706541 -0.171057227586 -1347.90081173731 0.147135328097 -1346.97230622984 0.928505507476 -1346.97223019778 0.000076032059 -1347.47858922943 -0.506359031650 -1346.39112889201 1.087460337419 -1340.59736005067 5.793768841337 -1348.03239599163 -7.435035940960 -1347.98767706625 0.044718925389 -1348.55151844612 -0.563841379877 -1348.58559161490 -0.034073168775 -1348.66521625488 -0.079624639977 -1348.68238660406 -0.017170349190 -1348.68522026525 -0.002833661189 -1348.68559133813 -0.000371072879 -1348.68567165236 -0.000080314224 -1348.68568193989 -0.000010287530 -1348.68568473085 -0.000002790962 -1348.68568520342 -0.000000472573 -1348.68568524648 -0.000000043060 -1348.68568525665 -0.000000010164 -1348.68568525785 -0.000000001201 -1348.68568525805 -0.000000000208 -1348.68568525800 0.000000000057 -1348.68568525807 -0.000000000071 -1348.68568526 26 1.345844021495e+03 -7.026449171528e+03 2.401367896774e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=469255379. IVT= 203120 IEndB= 203120 NGot= 939524096 MDV= 477803206 LenX= 477803206 LenY= 477742249 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= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.38024850e+00 -3.14892038e+00 -4.41555887e-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 31 32 33 34 35 16 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.038768446 -0.101177622 0.008388613 -0.052508417 0.074277968 -0.153872485 0.078597550 0.085357805 0.143117235 -0.049483710 -0.005442438 0.034856139 -0.019581252 0.037899732 -0.017542417 0.029452219 -0.020864890 -0.027613785 -0.008623315 0.011008123 -0.000620162 -0.007602928 -0.002755393 0.000470947 0.000152846 -0.022794470 -0.000875315 -0.007015290 0.001940403 -0.005172443 -0.008280120 -0.023680827 -0.001731462 0.005782979 -0.003930825 0.002857542 -0.002388542 -0.015221270 -0.006479958 0.006838636 0.012735616 0.000766048 -0.003801787 -0.012204802 0.001801898 -0.014335171 -0.009526646 0.006683689 -0.000032719 -0.010725590 -0.003136537 -0.003931113 -0.006275785 0.002139804 0.006927424 0.007665417 0.000725444 0.000311739 -0.008313590 0.005145636 0.007793914 -0.002617401 0.010680677 -0.008060277 0.004806976 0.000192936 0.004574979 0.007697559 -0.001028336 0.004666398 -0.001301117 0.004160671 -0.003196155 -0.005463727 -0.000397206 0.001708357 0.001989319 -0.006336932 0.007940273 0.006734040 -0.001160964 -0.002489309 0.004564056 -0.003665593 -0.005409772 -0.002254399 -0.004161559 -0.001811505 0.008533006 0.002325294 0.001816714 -0.005270680 -0.002239795 -0.004006083 -0.003653355 0.001659592 0.003658160 0.004860085 0.001871535 -0.000326524 -0.005670064 0.002915479 0.003893354 -0.000925215 0.005275770 0.153872485 0.029192973 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1348.80171828885 -1348.80184645660 -0.000128167751 -1348.80183677376 0.000009682840 -1348.80184797908 -0.000011205321 -1348.80190284003 -0.000054860952 -1348.80190082545 0.000002014582 -1348.80190340588 -0.000002580429 -1348.80190315278 0.000000253099 -1348.80190386757 -0.000000714790 -1348.80190389619 -0.000000028620 -1348.80190390159 -0.000000005403 -1348.80190390180 -0.000000000204 -1348.80190390204 -0.000000000244 -1348.80190390214 -0.000000000102 -1348.80190390 14 1.343244550520e+03 -6.808544641907e+03 2.294543145274e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=469255379. IVT= 203120 IEndB= 203120 NGot= 939524096 MDV= 477803206 LenX= 477803206 LenY= 477742249 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= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.281558 -18.813473 -18.810042 -18.775637 -18.772811 -14.221915 -14.046609 -10.003858 -9.989193 -9.959190 -9.957252 -9.956492 -9.955592 -9.954622 -9.943450 -9.923683 -9.922774 -9.922089 -9.920857 -9.919327 -9.905588 -7.873407 -5.893889 -5.892281 -5.888822 -1.122507 -0.970988 -0.964490 -0.883099 -0.857760 -0.841125 -0.780007 -0.759805 -0.737993 -0.704893 -0.690375 -0.669409 -0.658125 -0.631272 -0.591216 -0.583685 -0.560079 -0.557484 -0.528221 -0.510871 -0.482356 -0.478763 -0.474566 -0.466511 -0.455467 -0.441753 -0.438651 -0.434868 -0.426025 -0.420492 -0.413210 -0.401939 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0.606078 0.611526 0.618340 0.628947 0.629968 0.649349 0.659693 0.664406 0.678756 0.682591 0.703271 0.714080 0.723023 0.740465 0.768639 0.780412 0.785706 0.823442 0.831595 0.852495 0.874536 0.881180 0.898240 0.902627 0.912403 0.928870 0.935829 0.945537 0.948016 0.973612 0.977027 0.983721 1.005166 1.014800 1.037128 1.046847 1.087086 1.089184 1.098662 1.116674 1.125026 1.133514 1.169443 1.177324 1.216023 1.250326 1.304653 1.320449 1.339719 1.357845 1.401108 1.441605 1.470248 1.503361 1.551636 1.609934 1.730969 5.110618 5.136906 5.241196 7.430763 22.221469 22.284492 22.502588 22.522963 22.530419 22.538007 22.543856 22.608159 22.623194 22.624580 22.635884 22.666228 22.736722 22.757980 31.327724 31.540957 41.409319 41.425843 41.454407 41.539574 191.678242 121.097786 29.116257 29.116790 29.118544 29.118942 22.046660 22.047900 15.954230 15.953810 15.954224 15.955524 15.956022 15.955630 15.954094 15.958097 15.954587 15.955985 15.955728 15.954590 15.955750 15.956954 18.406052 17.467151 17.473087 17.478331 2.501674 2.697045 2.739163 2.868837 1.816109 1.596084 1.537454 1.810570 1.737533 1.526291 1.617857 2.047334 1.724965 2.308259 1.634006 1.465696 1.471058 2.046400 1.459240 1.993992 1.664457 1.107352 1.817202 1.882398 1.535456 1.994356 1.356113 1.512030 1.529991 1.501531 1.348650 2.289212 1.296696 1.214037 1.472438 1.346384 1.436880 1.398457 1.291944 1.051642 1.348379 1.262250 1.325500 1.378663 1.790512 1.660845 1.971489 2.122543 1.855595 2.218498 1.903801 2.484130 2.156676 1.769443 1.864437 2.427180 2.681253 1.577233 1.862672 2.996541 1.455191 1.869775 2.674980 2.510925 3.107848 1.908956 1.364685 1.595944 1.597738 1.428443 1.321432 1.328506 1.428746 1.269967 1.494222 1.384738 1.154069 2.018857 1.364972 1.307982 1.166568 1.299764 1.771638 1.655660 1.422685 1.470736 1.930273 1.379570 1.632673 1.394680 1.325413 1.281856 1.349101 1.388428 1.444023 1.529363 1.311489 1.536665 1.629480 2.028859 1.606105 1.817996 1.914423 1.558392 1.906402 1.464927 1.900004 1.695307 1.745657 1.719019 1.898092 1.865400 1.772992 2.088473 1.827326 1.849649 1.940069 1.686131 1.938158 2.057111 2.044273 2.120212 2.283035 2.126373 2.040272 2.176573 1.953076 2.137809 2.299582 2.090417 1.977889 2.149801 2.437777 2.090238 2.531725 2.712485 2.233614 2.283350 2.499541 2.738272 2.326243 2.353064 2.075304 2.265816 2.002742 2.573165 2.530829 2.289360 2.578858 2.858605 2.499041 2.374361 2.586017 2.692990 2.546170 2.304481 2.508934 2.719282 2.678852 2.832509 2.738855 2.747871 2.946734 3.016092 2.842897 2.887923 2.900630 2.921174 2.924183 2.934547 2.999333 3.112165 2.964853 3.083208 3.039462 2.594029 2.746197 2.758969 2.739473 2.647639 2.903339 2.788649 2.572022 2.665640 2.725638 2.755281 2.841053 3.504613 3.471849 4.535875 3.770853 3.312726 3.433234 4.693140 4.697543 5.346282 13.863209 13.884083 13.796460 29.778932 57.408916 57.408636 57.408545 57.407049 57.407174 57.407028 57.407051 57.390865 57.389565 57.388027 57.398767 57.397259 57.384445 57.381052 80.067126 80.066088 105.856521 105.854380 105.849534 105.838789 495.432934 1.343244550520D+03 PT20843.100S 2017-05-30T22:18:59.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 S O O O O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H 1.037610 -0.523397 -0.494253 -0.204961 -0.125183 -0.573582 0.014134 -0.327657 -0.223893 0.487472 0.443125 -0.671052 -0.192074 -0.300661 -0.351889 -0.343291 -0.246115 -0.193370 -0.228279 -0.230075 -0.234671 0.254828 0.230849 0.238584 0.212189 0.230004 0.304906 0.246991 0.246810 0.300731 0.254394 0.251654 0.236935 0.234725 0.238463 0.00000 -14.22192 -14.04661 -10.00386 -9.98919 -9.95919 -9.95725 -9.95649 -9.95559 -9.95462 -9.94345 -9.92368 -9.92277 -9.92209 -9.92086 -9.91933 -9.90559 -7.87341 -5.89389 -5.89228 -5.88882 -1.12251 -0.97099 -0.96449 -0.88310 -0.85776 -0.84113 -0.78001 -0.75980 -0.73799 -0.70489 -0.69038 -0.66941 -0.65812 -0.63127 -0.59122 -0.58368 -0.56008 -0.55748 -0.52822 -0.51087 -0.48236 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0.61153 0.61834 0.62895 0.62997 0.64935 0.65969 0.66441 0.67876 0.68259 0.70327 0.71408 0.72302 0.74046 0.76864 0.78041 0.78571 0.82344 0.83159 0.85250 0.87454 0.88118 0.89824 0.90263 0.91240 0.92887 0.93583 0.94554 0.94802 0.97361 0.97703 0.98372 1.00517 1.01480 1.03713 1.04685 1.08709 1.08918 1.09866 1.11667 1.12503 1.13351 1.16944 1.17732 1.21602 1.25033 1.30465 1.32045 1.33972 1.35785 1.40111 1.44161 1.47025 1.50336 1.55164 1.60993 1.73097 5.11062 5.13691 5.24120 7.43076 22.22147 22.28449 22.50259 22.52296 22.53042 22.53801 22.54386 22.60816 22.62319 22.62458 22.63588 22.66623 22.73672 22.75798 31.32772 31.54096 41.40932 41.42584 41.45441 41.53957 191.67824 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 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1.17438 0.81406 0.75452 0.53409 0.88869 0.81476 0.91000 0.07111 0.18125 0.16885 1.17443 0.81401 0.76161 0.53182 0.90395 0.81281 0.87927 0.14796 0.20606 0.06534 1.17440 0.81403 0.75964 0.55802 0.95552 0.89855 0.75538 0.15199 0.06422 0.19490 1.17444 0.81409 0.75953 0.54748 0.91343 0.92706 0.75472 -0.02757 0.15616 0.22165 1.17442 0.81414 0.75915 0.53422 0.93172 0.91076 0.76122 0.03265 0.05708 0.21697 1.17441 0.81412 0.75529 0.53855 0.90157 0.82672 0.87767 0.14248 0.18533 0.01319 1.17441 0.81415 0.75719 0.52244 0.87981 0.82395 0.90378 0.00827 0.16747 0.15948 1.17444 0.81415 0.75894 0.53879 0.89871 0.80883 0.88627 0.12448 0.12744 0.10136 0.51399 0.24914 0.51241 0.24876 0.51111 0.24658 0.50889 0.26611 0.50807 0.26565 0.50174 0.17539 0.51587 0.24266 0.51323 0.23663 0.50472 0.20245 0.51302 0.23709 0.51278 0.23790 0.51525 0.25371 0.51506 0.25090 0.51504 0.25002 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 S O O O O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H 0.886509 -0.499346 -0.487499 -0.195523 -0.151616 -0.324375 0.018511 -0.385554 -0.192334 0.360305 0.419992 -0.682176 -0.200078 -0.311699 -0.297257 -0.326659 -0.240991 -0.192335 -0.229339 -0.210957 -0.233408 0.236868 0.238834 0.242318 0.224999 0.226284 0.322879 0.241462 0.250136 0.292827 0.249890 0.249321 0.231036 0.234038 0.234939 0.00000 1.06758064e+00 -2.87375804e+00 -1.37068273e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.7135 -7.3044 -3.4839 8.5355 -113.9411 -132.4239 -127.5507 21.9390 6.0803 -2.4061 10.6975 -7.7853 -2.9121 21.9390 6.0803 -2.4061 49.2968 -44.5410 -26.8127 -9.2575 -40.1056 2.9795 24.2909 -11.3761 -23.3651 -15.5263 -6182.3868 -1329.3553 -1375.4733 379.6651 -85.5192 23.2096 -114.7993 -265.6570 -210.1379 -1323.4740 -1221.1387 -468.7093 -47.6975 -57.6684 -52.3753 0 -1348.8019039 9.356E-9 3.372E-5 7.9532937,-5.7882111,-2.1650826,16.3111451,4.5205626,-1.7888664 C01 [X(C14H14N2O4S1)] 1.0675806 -2.873758 -1.3706827 @ -0.000071997 -0.000116151 -0.000089640 0.000000521 0.000024145 -0.000005669 0.000026612 -0.000021341 0.000069009 -0.000036772 0.000020852 -0.000025742 0.000004116 0.000035527 -0.000029191 0.000005666 0.000013516 -0.000024602 0.000006425 -0.000041845 0.000062887 0.000046805 -0.000039676 -0.000052063 0.000062536 0.000142331 0.000103846 0.000000165 0.000041779 0.000010197 -0.000013355 -0.000025861 -0.000093430 -0.000015490 0.000009635 0.000025515 -0.000037146 -0.000062264 0.000016695 -0.000047600 -0.000047811 0.000008660 0.000003339 -0.000033200 0.000026387 0.000016120 -0.000014447 0.000021063 0.000022922 0.000008545 -0.000007746 -0.000009017 0.000012755 -0.000022983 0.000009909 0.000011005 0.000010226 -0.000003765 0.000001420 -0.000010873 0.000005490 -0.000002217 0.000003808 -0.000017999 0.000014318 0.000024629 -0.000003964 0.000014158 0.000008770 0.000003207 0.000013960 0.000010435 0.000003041 0.000001526 -0.000003255 0.000010510 -0.000007802 -0.000005191 0.000014589 0.000025162 -0.000044365 0.000011019 0.000008369 0.000006175 0.000013530 -0.000000011 0.000003013 -0.000001154 0.000023711 -0.000007808 0.000005439 0.000003535 0.000004763 0.000000156 0.000004410 -0.000007500 0.000001191 -0.000006671 0.000003252 -0.000011265 -0.000001892 0.000004961 -0.000003782 -0.000009472 0.000005766 292.2257999999998 AuxInfo=1/0/N:12,8,21,19,20,14,15,10,6;18,17,16,13,11,9,7,4,5,2,3,1/E:(4,5)(6,7);(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.2;1.3,2.3,3.3,4.3,5.3,6.3,8.1,9.1,10.1,11.1,12.3/rA:35S3O1O1O1O1N2NCC3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s1;;;;s4s5;s6;s1;s6;s7s9;s8;s9;s10;s10;s11;s13;s16s17;s14;s15;s19s20;s8;s8;s12;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000066471 EM64L-G09RevD.01 30-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C14H14N2O4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 292.2257999999998 0 1 AuxInfo=1/0/N:12,8,21,19,20,14,15,10,6;18,17,16,13,11,9,7,4,5,2,3,1/E:(4,5)(6,7);(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.2;1.3,2.3,3.3,4.3,5.3,6.3,8.1,9.1,10.1,11.1,12.3/rA:35S3O1O1O1O1N2NCC3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s1;;;;s4s5;s6;s1;s6;s7s9;s8;s9;s10;s10;s11;s13;s16s17;s14;s15;s19s20;s8;s8;s12;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22459.inp" -scrdir="/scratch/" chk=000066471-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 000066471 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 32 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000111 0.000040 0.058102 0.018366 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.964410e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1821.9550507689 246 572 246 80 80 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 292.2257999999998 AuxInfo=1/0/N:12,8,21,19,20,14,15,10,6;18,17,16,13,11,9,7,4,5,2,3,1/E:(4,5)(6,7);(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.2;1.3,2.3,3.3,4.3,5.3,6.3,8.1,9.1,10.1,11.1,12.3/rA:35S3O1O1O1O1N2NCC3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s1;;;;s4s5;s6;s1;s6;s7s9;s8;s9;s10;s10;s11;s13;s16s17;s14;s15;s19s20;s8;s8;s12;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.633734 0.000000 1.624291 2.850042 0.000000 4.554485 4.316088 5.154243 0.000000 2.879113 2.856415 3.077257 2.283663 0.000000 2.166593 3.112513 3.052603 6.437554 5.020894 0.000000 3.319384 3.326738 3.884715 1.290237 1.285206 5.257538 0.000000 2.892057 3.084051 4.168072 6.642522 5.511246 1.492850 5.615794 0.000000 1.931866 2.894326 2.917820 3.663960 2.881882 3.107673 2.549739 3.704173 0.000000 2.906461 3.862392 3.118187 7.438770 5.715976 1.420973 6.197979 2.502253 4.217908 0.000000 2.961053 3.441089 3.766860 2.378547 2.376215 4.472193 1.490030 4.892124 1.413062 5.569457 0.000000 4.331370 4.620119 5.491627 7.961017 6.981155 2.482698 6.976311 1.545205 4.860846 3.177913 6.076325 0.000000 2.843988 3.972512 3.739398 4.813226 4.266920 3.026546 3.828425 3.672396 1.406402 4.193729 2.443808 4.430591 0.000000 3.891889 4.397786 4.095924 8.400093 6.607092 2.521501 7.197393 2.946097 5.430499 1.429644 6.724328 3.398781 5.505882 0.000000 3.416679 4.712438 3.002634 7.761344 5.941698 2.425281 6.477450 3.786848 4.501608 1.427864 5.822204 4.366742 4.383898 2.460759 0.000000 4.267263 4.766003 5.044599 2.761966 3.597601 5.466544 2.473202 5.821639 2.449605 6.642478 1.412282 6.795481 2.830891 7.863767 6.827653 0.000000 4.184589 5.166217 5.016513 5.011810 5.045609 4.364074 4.303554 4.848590 2.438941 5.538182 2.816240 5.382534 1.415060 6.851975 5.644424 2.444677 0.000000 4.750189 5.489563 5.559467 4.167363 4.779348 5.420554 3.777019 5.802396 2.821905 6.626923 2.440133 6.495365 2.451712 7.916663 6.749335 1.409859 1.412511 0.000000 4.994709 5.564438 4.810309 9.508669 7.562597 3.787280 8.276866 4.347288 6.583228 2.458511 7.870168 4.646180 6.650258 1.407199 2.826576 9.030069 7.988468 9.079545 0.000000 4.628925 5.806970 3.914523 8.942593 6.979752 3.727148 7.652766 4.956455 5.840697 2.461521 7.112905 5.400578 5.761655 2.833314 1.407239 8.144347 6.987889 8.086703 2.449879 0.000000 5.304479 6.180232 4.737828 9.757335 7.731659 4.262109 8.483175 5.186631 6.762700 2.843712 8.044900 5.519342 6.765068 2.451448 2.446638 9.159979 8.054825 9.161432 1.416831 1.415207 0.000000 2.808286 2.798620 4.328288 5.849274 5.040479 2.105732 4.935677 1.105025 3.159427 3.384328 4.170202 2.171497 3.202556 3.989591 4.529492 5.003001 4.238974 5.031372 5.393317 5.804070 6.168077 0.000000 3.133228 2.861981 4.327152 6.860394 5.598191 2.183859 5.866788 1.108144 4.328871 2.770173 5.403424 2.202337 4.571456 2.742232 4.165584 6.464505 5.794542 6.631099 4.106921 5.163326 5.145778 1.770552 0.000000 4.827892 5.197623 5.749736 8.804507 7.615892 2.798967 7.750392 2.207160 5.605881 2.974573 6.898356 1.103119 5.180243 2.860491 4.120838 7.690300 6.202094 7.386433 3.916072 4.919838 4.837636 3.103668 2.577449 0.000000 4.576995 5.121196 5.703020 7.989002 7.161926 2.709019 7.018355 2.193075 4.711062 3.533706 5.930112 1.104025 3.979841 4.066240 4.463608 6.461276 4.741790 5.948979 5.246858 5.570166 5.904357 2.526685 3.117353 1.786825 0.000000 5.035762 5.015712 6.332590 8.284846 7.496696 3.435888 7.415238 2.177353 5.493003 4.177020 6.572547 1.105032 5.127815 4.208651 5.432742 7.229312 5.957221 6.957218 5.440982 6.438756 6.445902 2.484307 2.526161 1.791192 1.791659 0.000000 2.881809 4.135366 3.706392 5.771882 4.936447 2.300938 4.702952 3.106171 2.156313 3.387496 3.425886 3.665118 1.095024 4.709758 3.587893 3.925334 2.198656 3.454460 5.819278 4.964117 5.931795 2.932053 4.097370 4.290456 3.157766 4.500546 0.000000 4.127817 4.250829 4.648851 8.441204 6.779868 2.796809 7.315301 2.632249 5.665376 2.197306 6.894007 3.031184 5.801308 1.094516 3.458770 8.034248 7.122791 8.132000 2.165780 3.927623 3.438051 3.668354 2.113365 2.533232 3.927212 3.604559 5.068250 0.000000 3.278917 4.795768 2.794707 7.260223 5.570849 2.612244 5.988225 4.093041 3.940602 2.177149 5.217501 4.718337 3.706180 3.447285 1.093816 6.104139 4.865341 5.953186 3.920319 2.179059 3.442353 4.620957 4.659820 4.669964 4.599064 5.798161 2.992911 4.359013 0.000000 5.117580 5.421304 5.822716 2.394471 3.863962 6.482672 2.630492 6.775082 3.427780 7.645556 2.157515 7.786530 3.923992 8.833108 7.829738 1.093591 3.448868 2.195084 9.995856 9.120571 10.130216 5.907102 7.342179 8.705678 7.485525 8.154084 5.018118 8.970530 7.106909 0.000000 5.014658 6.059241 5.800311 6.081529 6.117114 4.785510 5.397940 5.252589 3.427421 5.893780 3.910909 5.488838 2.173034 7.198089 5.937192 3.438612 1.094700 2.180851 8.288968 7.231968 8.311899 4.739094 6.286544 6.256782 4.669673 6.062373 2.529745 7.495505 5.146148 4.361501 0.000000 5.844173 6.546690 6.623762 4.813056 5.722921 6.428856 4.642269 6.760597 3.916276 7.638498 3.430608 7.327955 3.444786 8.935571 7.723786 2.170609 2.180294 1.094373 10.094744 9.045570 10.151114 5.963293 7.619589 8.236749 6.694741 7.732144 4.365100 9.145049 6.888831 2.530986 2.518129 0.000000 5.865251 6.218659 5.736918 10.316489 8.365737 4.683469 9.116550 4.998596 7.523088 3.449824 8.782086 5.185278 7.631174 2.169122 3.922140 9.969951 8.973397 10.052713 1.095567 3.442409 2.180556 6.060908 4.582405 4.360932 5.899318 5.828326 6.805471 2.486332 5.015885 10.918138 9.273410 11.072684 0.000000 5.300542 6.595118 4.357142 9.368626 7.405572 4.594138 8.084764 5.917428 6.337059 3.451451 7.543329 6.350564 6.213713 3.928238 2.169586 8.503612 7.339759 8.410334 3.443489 1.095004 2.180797 6.697465 6.192474 5.896002 6.403373 7.415899 5.469353 5.022461 2.508469 9.455296 7.539063 9.321233 4.348894 0.000000 6.328160 7.175022 5.628293 10.719169 8.634494 5.357283 9.445752 6.257813 7.799092 3.939114 9.057297 6.527646 7.806846 3.441819 3.439109 10.176667 9.076695 10.182299 2.182043 2.182034 1.095404 7.252493 6.166761 5.771468 6.912692 7.425086 6.974408 4.337952 4.349032 11.134303 9.308455 11.162365 2.511224 2.514908 0.000000 C14H14N2O4S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 292.2257999999998 AuxInfo=1/0/N:12,8,21,19,20,14,15,10,6;18,17,16,13,11,9,7,4,5,2,3,1/E:(4,5)(6,7);(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.2;1.3,2.3,3.3,4.3,5.3,6.3,8.1,9.1,10.1,11.1,12.3/rA:35S3O1O1O1O1N2NCC3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s1;;;;s4s5;s6;s1;s6;s7s9;s8;s9;s10;s10;s11;s13;s16s17;s14;s15;s19s20;s8;s8;s12;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5272313 0.1746286 0.1606332 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= 12561 NPrTT= 64028 LenC2= 10952 LenP2D= 34318. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 6.87D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 237 237 237 237 237 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1347.92840387448 -1348.02753371245 -0.099129837971 -1341.15424233085 6.873291381605 -1348.01390064727 -6.859658316425 -1347.40807578729 0.605824859979 -1348.75188623632 -1.343810449025 -1348.70701712943 0.044869106887 -1348.51760230639 0.189414823040 -1348.77916446438 -0.261562157988 -1348.80120302756 -0.022038563176 -1348.80162287299 -0.000419845439 -1348.80168768043 -0.000064807432 -1348.80170400123 -0.000016320800 -1348.80171382299 -0.000009821760 -1348.80189621793 -0.000182394942 -1348.80189112041 0.000005097516 -1348.80189678547 -0.000005665054 -1348.80189688836 -0.000000102888 -1348.80189712749 -0.000000239138 -1348.80189715560 -0.000000028110 -1348.80189716619 -0.000000010584 -1348.80189716795 -0.000000001765 -1348.80189716806 -0.000000000103 -1348.80189716815 -0.000000000099 -1348.80189716816 -0.000000000002 -1348.80189717 25 1.343244579826e+03 -6.808544888747e+03 2.294543360984e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=469255783. IVT= 203524 IEndB= 203524 NGot= 939524096 MDV= 477802802 LenX= 477802802 LenY= 477741845 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= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523496 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=469062791. 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= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.33D-14 1.00D-09 XBig12= 1.67D+03 2.96D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.33D-14 1.00D-09 XBig12= 1.14D+03 9.24D+00. 105 vectors produced by pass 2 Test12= 1.33D-14 1.00D-09 XBig12= 4.61D+00 2.39D-01. 105 vectors produced by pass 3 Test12= 1.33D-14 1.00D-09 XBig12= 3.57D-03 4.60D-03. 87 vectors produced by pass 4 Test12= 1.33D-14 1.00D-09 XBig12= 6.60D-07 5.22D-05. 15 vectors produced by pass 5 Test12= 1.33D-14 1.00D-09 XBig12= 5.79D-11 8.83D-07. 3 vectors produced by pass 6 Test12= 1.33D-14 1.00D-09 XBig12= 1.21D-14 1.82D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 525 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 235.69 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 354.300 -17.969 185.411 -10.896 -6.849 167.366 786.032 5.063 448.969 -88.014 -27.763 415.013 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3268.400S 2017-05-30T22:32:45.000+02:00 -88.28156 -18.81348 -18.81004 -18.77564 -18.77281 -14.22191 -14.04660 -10.00385 -9.98919 -9.95919 -9.95725 -9.95649 -9.95559 -9.95463 -9.94345 -9.92367 -9.92277 -9.92208 -9.92085 -9.91932 -9.90559 -7.87341 -5.89389 -5.89228 -5.88882 -1.12251 -0.97099 -0.96449 -0.88310 -0.85776 -0.84113 -0.77999 -0.75980 -0.73799 -0.70489 -0.69037 -0.66941 -0.65812 -0.63127 -0.59121 -0.58368 -0.56007 -0.55748 -0.52822 -0.51087 -0.48235 -0.47875 -0.47457 -0.46651 -0.45547 -0.44175 -0.43865 -0.43487 -0.42602 -0.42049 -0.41321 -0.40194 -0.39111 -0.38580 -0.37565 -0.37340 -0.36207 -0.35739 -0.34833 -0.34411 -0.32967 -0.32731 -0.31531 -0.28728 -0.28355 -0.27861 -0.27044 -0.26647 -0.25501 -0.25240 -0.24778 -0.24575 -0.24170 -0.23534 -0.20390 -0.14882 -0.13791 -0.09114 -0.07258 -0.06326 -0.04970 -0.03532 -0.02444 0.02069 0.05632 0.06329 0.07308 0.08116 0.09553 0.09709 0.09969 0.10253 0.11095 0.11835 0.11947 0.12425 0.13172 0.13482 0.14275 0.14618 0.15367 0.16031 0.17487 0.18454 0.18895 0.19580 0.20379 0.21205 0.21429 0.22330 0.22803 0.23994 0.24352 0.25354 0.26076 0.26774 0.27154 0.28724 0.29002 0.30011 0.30136 0.30733 0.31315 0.32350 0.32741 0.33173 0.33801 0.34286 0.34817 0.35340 0.35958 0.36446 0.36701 0.37560 0.37921 0.38279 0.38749 0.39804 0.40384 0.40881 0.41248 0.43215 0.43405 0.44031 0.44826 0.45169 0.46771 0.47479 0.48022 0.48792 0.49966 0.51707 0.53360 0.54873 0.55893 0.56839 0.58073 0.59153 0.60348 0.60607 0.61151 0.61832 0.62892 0.62997 0.64943 0.65971 0.66442 0.67878 0.68261 0.70328 0.71409 0.72305 0.74050 0.76868 0.78046 0.78573 0.82346 0.83160 0.85250 0.87455 0.88119 0.89824 0.90263 0.91238 0.92890 0.93582 0.94553 0.94803 0.97361 0.97704 0.98369 1.00517 1.01476 1.03718 1.04687 1.08710 1.08919 1.09865 1.11668 1.12506 1.13354 1.16945 1.17733 1.21603 1.25032 1.30457 1.32045 1.33973 1.35784 1.40110 1.44161 1.47023 1.50335 1.55162 1.60990 1.73096 5.11061 5.13692 5.24120 7.43077 22.22147 22.28450 22.50259 22.52296 22.53042 22.53801 22.54387 22.60816 22.62320 22.62458 22.63589 22.66624 22.73672 22.75799 31.32772 31.54096 41.40932 41.42584 41.45440 41.53957 191.67824 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 S O O O O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H 0.886391 -0.499264 -0.487424 -0.195545 -0.151584 -0.324168 0.018478 -0.385617 -0.192512 0.360212 0.420147 -0.682134 -0.200156 -0.311482 -0.297360 -0.326780 -0.240899 -0.192328 -0.229324 -0.211016 -0.233431 0.236894 0.238862 0.242295 0.224981 0.226267 0.322931 0.241450 0.250095 0.292872 0.249845 0.249315 0.231007 0.234047 0.234934 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 S O O O O N N C C C C C C C C C C C C C C 0.886391 -0.499264 -0.487424 -0.195545 -0.151584 -0.324168 0.018478 0.090138 -0.192512 0.360212 0.420147 0.011409 0.122776 -0.070032 -0.047265 -0.033908 0.008946 0.056987 0.001683 0.023032 0.001504 0.00000 8.30617378e-01 3.12603810e+00 -9.03948399e-01 3.54299958e+02 -1.79691707e+01 1.85410750e+02 -1.08963441e+01 -6.84869741e+00 1.67366005e+02 -8.2987 -4.5454 -0.0019 -0.0017 -0.0014 4.1962 14.6739 28.0997 38.5781 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.0091 27.9971 38.4953 60.5090 72.3785 85.4566 102.4627 113.5843 124.1663 137.7413 168.7536 185.5717 197.0829 206.2818 212.8428 238.4890 262.5129 274.0433 286.0776 359.3004 397.7843 400.6287 405.8793 417.0151 430.6335 464.3709 486.4321 536.2189 558.5912 565.3740 608.2598 626.5702 655.8830 668.6034 683.3694 714.1749 746.7321 776.6160 785.5800 791.2832 802.2455 815.5765 830.7893 906.0106 909.8675 919.2002 934.1683 971.8995 983.3471 985.7929 992.1430 994.3199 1009.9854 1018.6998 1030.7376 1031.7137 1076.6854 1087.0680 1097.0722 1133.7703 1143.3103 1173.5731 1174.3875 1181.9033 1208.4422 1228.1731 1255.6791 1277.8702 1313.3105 1340.0838 1379.5797 1385.0092 1387.2528 1392.8028 1424.2784 1438.3814 1438.9726 1462.2550 1465.7600 1481.2296 1498.1225 1571.6130 1577.7156 1583.7102 1595.2699 2980.6053 2992.5388 3045.9475 3091.1753 3100.3648 3131.6600 3136.4986 3142.4378 3152.1793 3155.5274 3165.0735 3168.0592 3176.5696 3183.1371 7.3946 5.9771 4.4415 7.1868 5.6225 4.4900 4.9209 7.7025 3.2404 4.9090 7.5747 7.0878 1.3676 8.8675 7.7893 3.7805 4.5030 4.5421 3.0591 12.1936 6.8547 4.6200 3.3288 7.0935 5.4810 3.6952 4.7329 6.0667 4.3822 3.5237 6.3582 6.8628 5.6116 8.7765 1.6752 3.7778 3.5411 1.9889 9.5058 1.3788 9.1400 1.3232 1.2597 1.4429 2.1763 1.5469 9.2179 1.3934 4.6633 1.7431 3.5875 1.3547 1.3901 2.6529 2.4785 3.0911 1.9783 1.5806 2.1952 1.8546 1.6438 1.0583 1.0687 1.2282 11.6722 2.6828 1.4543 1.2318 1.3725 1.2764 8.9912 5.1030 1.2767 7.4698 2.3334 2.3926 2.3718 1.0474 1.9995 1.0637 1.0946 5.5501 6.3035 7.0252 5.9200 1.0632 1.0352 1.0980 1.0995 1.1010 1.0852 1.0901 1.0885 1.0899 1.0927 1.0966 1.0944 1.0998 1.0984 0.0009 0.0028 0.0039 0.0155 0.0174 0.0193 0.0304 0.0585 0.0294 0.0549 0.1271 0.1438 0.0313 0.2223 0.2079 0.1267 0.1828 0.2010 0.1475 0.9275 0.6391 0.4369 0.3231 0.7268 0.5989 0.4695 0.6598 1.0277 0.8056 0.6636 1.3860 1.5874 1.4223 2.3116 0.4609 1.1353 1.1634 0.7068 3.4563 0.5087 3.4659 0.5186 0.5123 0.6978 1.0615 0.7701 4.7395 0.7755 2.6568 0.9981 2.0806 0.7891 0.8355 1.6220 1.5514 1.9386 1.3512 1.1005 1.5567 1.4046 1.2659 0.8588 0.8684 1.0108 10.0428 2.3843 1.3510 1.1851 1.3947 1.3506 10.0824 5.7674 1.4476 8.5377 2.7889 2.9165 2.8936 1.3195 2.5310 1.3751 1.4474 8.0769 9.2447 10.3814 8.8765 5.5653 5.4622 6.0018 6.1901 6.2355 6.2705 6.3186 6.3330 6.3806 6.4103 6.4725 6.4716 6.5386 6.5575 0.8455 1.0830 1.0323 0.1204 0.8730 1.5902 0.2496 13.4013 2.3387 1.5385 0.5078 17.9077 0.3011 1.1901 3.3760 0.3544 9.9559 2.5116 0.5031 11.8178 36.3615 16.7068 2.7020 43.2908 58.1218 10.9512 10.6454 20.2431 16.9310 15.5494 0.1650 4.5209 9.8466 11.1978 41.9613 15.2145 8.2359 27.5127 12.1939 60.7384 84.5745 7.2174 1.2646 1.3144 4.3387 4.7455 38.3208 0.5858 1.1265 5.0224 5.1146 0.6548 0.2280 2.1971 3.1077 2.6760 22.6725 14.4693 28.7556 6.3020 7.2196 0.1497 2.1288 11.2061 189.1807 5.7214 1.7993 4.4489 0.8997 1.9296 127.3889 0.2687 14.3178 18.0685 55.1590 13.4358 33.6714 10.4420 10.9212 4.3132 11.3694 1.6010 14.7769 8.2516 8.2775 19.0914 29.3890 7.7926 24.2547 29.4302 2.3424 10.4403 4.9748 1.1613 21.1273 29.0594 13.5605 14.0647 7.7458 16 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.01 0.03 0.14 -0.03 0.12 0.16 0.01 -0.03 0.20 -0.08 -0.09 -0.30 0.05 0.01 0.11 0.02 0.03 0.08 -0.01 -0.04 -0.09 0.11 0.00 0.10 0.01 0.00 0.04 -0.01 0.02 0.00 0.00 -0.03 -0.07 0.13 -0.01 0.09 0.02 0.02 0.08 0.03 -0.02 -0.07 -0.10 0.04 -0.01 0.02 -0.06 -0.16 0.04 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