Gaussian 09 GINC-KIMIK2029 CBGUSER 000078594 EM64L-G09RevD.01 13-Jun-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 290.2330999999998 0 1 AuxInfo=1/0/N:21,19,20,18,14,13,12,16,17,11,9,8,10,15,5,6,7,3,4,2,1/E:(2,3)(8,9)(18,19)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.2,16.2,17.2,18.1,19.1/rA:36SOO1O1N2N2N2C3C3CC3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHH/rB:;;;;;s6;s1;s5s8;s6;s2;s8s11;s9;s11s13;s1s5s7;s3s10;s4s10;s2;s16;s17;s18;s10;s12;s13;s14;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7066.inp" -scrdir="/scratch/" chk=000078594.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 000078594 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 32 16 16 16 14 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 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 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 1.0078250 0 0 0 0 2 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 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 2 2 3 4 5 5 6 6 7 8 8 9 10 10 10 11 11 12 13 13 14 16 17 18 18 18 19 19 19 20 20 20 21 21 21 8 15 11 18 16 17 9 15 7 10 15 9 12 13 16 17 22 12 14 23 14 24 25 19 20 21 26 27 28 29 30 31 32 33 34 35 36 1.7243 1.7079 1.3631 1.426 1.231 1.2308 1.3873 1.3097 1.2491 1.4629 1.3619 1.3982 1.4042 1.412 1.5131 1.5168 1.0981 1.3972 1.3905 1.0852 1.3979 1.0863 1.087 1.5077 1.5082 1.5139 1.0972 1.0955 1.0928 1.0936 1.0926 1.0938 1.0921 1.093 1.0937 1.0949 1.0951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 8 11 9 7 6 1 1 9 5 5 8 6 6 6 16 16 17 2 2 12 8 8 11 9 9 14 11 11 13 1 1 5 3 3 10 4 4 10 2 2 2 21 21 26 16 16 16 28 28 29 17 17 17 31 31 32 18 18 18 34 34 35 1 2 5 6 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 15 18 15 10 15 9 12 12 8 13 13 16 17 22 17 22 22 12 14 14 11 23 23 14 24 24 13 25 25 5 7 7 10 19 19 10 20 20 21 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 89.52 116.9917 109.3879 111.653 114.5292 109.084 129.04 121.876 115.1674 126.1613 118.6714 106.3097 107.6854 112.5971 114.388 109.0527 106.9304 119.4712 119.6612 120.8677 118.2976 119.0927 122.5852 119.7539 120.3164 119.9297 120.5334 120.1883 119.2783 116.8407 117.6292 125.53 122.2466 120.9346 116.8117 122.8201 120.7426 116.4342 109.0046 111.9085 109.2232 107.3455 109.7153 109.6093 109.5742 109.6777 109.7045 108.7677 110.243 108.8545 109.5369 110.0937 109.6777 108.8983 108.3991 110.2047 110.9851 110.6145 110.6328 108.7932 108.8246 106.8738 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 8 8 18 18 11 11 11 15 15 9 9 10 7 7 7 6 6 1 1 12 12 1 1 9 9 5 5 8 8 6 6 17 17 22 22 6 6 16 16 22 22 2 2 14 14 2 2 12 12 9 9 24 24 3 3 3 10 10 10 4 4 4 10 10 10 2 2 2 26 26 26 27 27 27 1 1 1 1 2 2 2 2 2 5 5 5 5 6 6 6 6 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 8 8 15 15 11 11 18 18 18 9 9 15 15 7 10 10 10 15 15 9 9 9 9 12 12 12 12 13 13 13 13 16 16 16 16 16 16 17 17 17 17 17 17 12 12 12 12 14 14 14 14 14 14 14 14 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 9 12 5 7 12 14 21 26 27 8 13 1 7 15 16 17 22 1 5 5 13 5 13 11 23 11 23 14 24 14 24 3 19 3 19 3 19 4 20 4 20 4 20 8 23 8 23 13 25 13 25 11 25 11 25 28 29 30 28 29 30 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 -0.0047 -179.9826 -0.0277 -179.9898 -29.9861 149.9965 -150.608 -32.0283 89.5269 -0.0538 179.9333 0.0506 -179.9906 -179.9925 -119.0456 117.9387 0.3073 179.9559 -0.0026 0.0343 -179.9539 -179.9859 0.0259 179.9588 1.7089 -0.0167 -178.2667 179.9926 0.0121 -0.0206 179.9989 -89.9757 89.0656 28.7225 -152.2362 148.382 -32.5767 1.6572 -178.9849 -116.2602 63.0976 122.8985 -57.7437 179.9846 -1.8304 0.0022 178.1872 -179.9799 0.0022 0.0024 179.9845 0.0069 -179.9754 179.9874 0.0052 -120.3584 -1.0308 118.4829 60.5869 179.9145 -60.5719 -9.372 110.348 -128.2263 171.2559 -69.0241 52.4016 -179.3976 -58.5386 59.6915 59.2022 -179.9388 -61.7087 -59.8374 61.0216 179.2517 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 185 216 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 36 36 36 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= 12880 NPrTT= 65465 LenC2= 10055 LenP2D= 31331. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 4.00D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 Using GEDIIS/GDIIS optimizer. local minimum Step number 44 out of a maximum of 185 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00144 0.00313 0.00363 0.00371 0.00448 0.00565 0.00650 0.00834 0.01887 0.01915 0.01964 0.02010 0.02027 0.02054 0.02078 0.02153 0.02162 0.02183 0.02416 0.02801 0.02909 0.03106 0.05284 0.05546 0.05635 0.05709 0.05806 0.06472 0.06800 0.07052 0.07257 0.07410 0.07844 0.07881 0.11127 0.13621 0.13706 0.15293 0.15470 0.15858 0.15987 0.16002 0.16005 0.16020 0.16062 0.16090 0.16137 0.16283 0.16448 0.18196 0.19302 0.22003 0.22413 0.22714 0.23875 0.24521 0.24769 0.25001 0.25202 0.25525 0.25701 0.26750 0.27516 0.28925 0.29229 0.30561 0.30903 0.31283 0.32124 0.32850 0.33870 0.34049 0.34159 0.34228 0.34241 0.34280 0.34367 0.34404 0.34457 0.34513 0.34574 0.34699 0.35157 0.35254 0.35438 0.35932 0.36514 0.38729 0.40157 0.41146 0.41668 0.43918 0.45358 0.46049 0.46704 0.47106 0.52558 0.57290 0.59711 0.81435 0.89340 0.90048 RFO step: Lambda=-1.52455835D-08. 1 2 0.00158522 0.00000087 0.00000054 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 3.40150 3.53172 2.63428 2.79952 2.37614 2.36419 2.63047 2.50170 2.47883 2.81900 2.64838 2.72567 2.66034 2.68952 2.92491 2.97846 2.09216 2.67762 2.70489 2.06368 2.63828 2.06619 2.06638 2.84757 2.86277 2.88212 2.09569 2.09565 2.08805 2.07895 2.09309 2.07995 2.09296 2.08919 2.08810 2.08443 2.08445 1.51379 2.06645 1.95448 1.93565 2.02145 1.92405 2.22982 2.12931 2.02383 2.18104 2.07832 1.93112 1.85443 1.94747 1.94298 1.91153 1.87527 2.16817 1.99771 2.11730 2.05042 2.11023 2.12254 2.08442 2.07761 2.12115 2.10660 2.05660 2.11999 2.00862 1.97693 2.29763 2.06165 2.17078 2.05043 2.13273 2.16693 1.98337 1.86439 1.90323 1.90383 1.94564 1.94526 1.90052 1.91666 1.93022 1.89224 1.94473 1.85187 1.92593 1.92910 1.90506 1.92862 1.90377 1.93205 1.86378 1.91876 1.93267 1.93315 1.89301 1.89311 1.89211 -0.00249 3.13965 0.00256 -3.14047 -0.00188 3.13985 3.13770 -1.04063 1.03296 -0.00029 -3.14030 -0.00178 3.14157 3.13801 -2.46288 1.70896 -0.32985 -3.14049 -0.00063 0.00224 -3.14084 -3.13986 0.00024 3.14053 -0.00068 -0.00046 3.14152 3.13999 -0.00106 0.00003 -3.14102 2.44873 -0.71906 -1.77651 1.33889 0.29480 -2.87299 1.53790 -1.58583 -0.56580 2.59366 -2.65871 0.50075 -3.14104 0.00017 0.00042 -3.14156 3.14130 -0.00036 -0.00016 3.14136 -0.00007 -3.14159 3.14097 -0.00055 -2.26593 -0.11257 2.00113 0.90365 3.05702 -1.11247 -0.23567 1.85818 -2.38042 2.88765 -1.30169 0.74290 -3.14117 -1.04967 1.05009 1.06448 -3.12721 -1.02745 -1.06312 1.02838 3.12814 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00005 0.00001 -0.00008 -0.00002 0.00000 -0.00001 -0.00003 0.00004 0.00002 -0.00001 -0.00003 0.00002 0.00001 0.00006 -0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00002 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 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-0.00019 -0.00023 -0.00025 -0.00038 -0.00040 -0.00041 -0.00027 -0.00030 -0.00030 0.00018 0.00018 0.00017 0.00018 0.00017 0.00017 0.00021 0.00021 0.00020 3.40151 3.53173 2.63427 2.79945 2.37611 2.36421 2.63048 2.50168 2.47887 2.81905 2.64841 2.72565 2.66036 2.68953 2.92502 2.97830 2.09216 2.67760 2.70489 2.06368 2.63828 2.06619 2.06638 2.84759 2.86283 2.88214 2.09569 2.09565 2.08804 2.07896 2.09309 2.07994 2.09298 2.08919 2.08810 2.08444 2.08446 1.51378 2.06642 1.95449 1.93564 2.02143 1.92407 2.22980 2.12932 2.02381 2.18105 2.07832 1.93085 1.85455 1.94741 1.94324 1.91150 1.87528 2.16814 1.99774 2.11731 2.05041 2.11021 2.12256 2.08441 2.07762 2.12115 2.10660 2.05661 2.11997 2.00863 1.97691 2.29765 2.06170 2.17083 2.05032 2.13285 2.16690 1.98329 1.86440 1.90324 1.90386 1.94562 1.94526 1.90051 1.91661 1.93025 1.89219 1.94471 1.85196 1.92593 1.92911 1.90498 1.92864 1.90379 1.93205 1.86381 1.91875 1.93267 1.93317 1.89302 1.89311 1.89210 -0.00234 3.13975 0.00238 -3.14032 -0.00183 3.13987 3.13770 -1.04065 1.03295 -0.00032 -3.14033 -0.00164 3.14132 3.13826 -2.46219 1.70942 -0.32944 -3.13924 0.00101 0.00213 -3.14095 -3.13993 0.00018 3.14062 -0.00064 -0.00042 3.14151 3.14004 -0.00104 0.00008 -3.14100 2.44757 -0.72016 -1.77753 1.33793 0.29392 -2.87380 1.53800 -1.58582 -0.56559 2.59377 -2.65862 0.50074 -3.14106 0.00020 0.00042 -3.14152 3.14131 -0.00034 -0.00018 3.14137 -0.00008 3.14157 3.14099 -0.00055 -2.26606 -0.11274 2.00094 0.90346 3.05678 -1.11272 -0.23605 1.85777 -2.38082 2.88738 -1.30199 0.74260 -3.14099 -1.04950 1.05026 1.06466 -3.12703 -1.02728 -1.06291 1.02859 3.12834 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000038 0.000006 0.006648 0.001585 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.741017e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 2 2 3 4 5 5 6 6 7 8 8 9 10 10 10 11 11 12 13 13 14 16 17 18 18 18 19 19 19 20 20 20 21 21 21 8 15 11 18 16 17 9 15 7 10 15 9 12 13 16 17 22 12 14 23 14 24 25 19 20 21 26 27 28 29 30 31 32 33 34 35 36 1.8 1.8689 1.394 1.4814 1.2574 1.2511 1.392 1.3238 1.3117 1.4918 1.4015 1.4424 1.4078 1.4232 1.5478 1.5761 1.1071 1.4169 1.4314 1.092 1.3961 1.0934 1.0935 1.5069 1.5149 1.5252 1.109 1.109 1.1049 1.1001 1.1076 1.1007 1.1075 1.1056 1.105 1.103 1.103 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 8 11 9 7 6 1 1 9 5 5 8 6 6 6 16 16 17 2 2 12 8 8 11 9 9 14 11 11 13 1 1 5 3 3 10 4 4 10 2 2 2 21 21 26 16 16 16 28 28 29 17 17 17 31 31 32 18 18 18 34 34 35 1 2 5 6 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 15 18 15 10 15 9 12 12 8 13 13 16 17 22 17 22 22 12 14 14 11 23 23 14 24 24 13 25 25 5 7 7 10 19 19 10 20 20 21 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 86.7338 118.3991 111.9836 110.9048 115.8205 110.24 127.7594 122.0006 115.9566 124.9646 119.0787 110.645 106.2509 111.5821 111.3247 109.5225 107.4453 124.2273 114.4603 121.3124 117.4803 120.9072 121.6125 119.4287 119.0385 121.5328 120.6992 117.8343 121.4665 115.0857 113.27 131.6443 118.1239 124.3767 117.4807 122.1966 124.156 113.6388 106.8218 109.0472 109.0817 111.4771 111.4555 108.8916 109.8163 110.5936 108.4173 111.4246 106.1041 110.3476 110.5292 109.152 110.5017 109.0782 110.6982 106.7868 109.9367 110.7338 110.7613 108.4617 108.4672 108.4101 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 8 8 18 18 11 11 11 15 15 9 9 10 7 7 7 6 6 1 1 12 12 1 1 9 9 5 5 8 8 6 6 17 17 22 22 6 6 16 16 22 22 2 2 14 14 2 2 12 12 9 9 24 24 3 3 3 10 10 10 4 4 4 10 10 10 2 2 2 26 26 26 27 27 1 1 1 1 2 2 2 2 2 5 5 5 5 6 6 6 6 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 18 18 8 8 15 15 11 11 18 18 18 9 9 15 15 7 10 10 10 15 15 9 9 9 9 12 12 12 12 13 13 13 13 16 16 16 16 16 16 17 17 17 17 17 17 12 12 12 12 14 14 14 14 14 14 14 14 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 21 21 9 12 5 7 12 14 21 26 27 8 13 1 7 15 16 17 22 1 5 5 13 5 13 11 23 11 23 14 24 14 24 3 19 3 19 3 19 4 20 4 20 4 20 8 23 8 23 13 25 13 25 11 25 11 25 28 29 30 28 29 30 31 32 33 31 32 33 34 35 36 34 35 36 34 35 -0.1426 179.8889 0.1465 -179.9354 -0.1075 179.9001 179.7771 -59.6236 59.1845 -0.0169 -179.9259 -0.1022 179.9985 179.7948 -141.1124 97.9164 -18.8991 -179.9368 -0.036 0.1284 -179.9569 -179.901 0.0137 179.939 -0.0391 -0.0261 179.9958 179.9083 -0.0609 0.002 -179.9673 140.3016 -41.1992 -101.7865 76.7126 16.8907 -164.6102 88.1149 -90.8612 -32.4181 148.6058 -152.3329 28.691 -179.9681 0.0098 0.0238 -179.9983 179.9835 -0.0205 -0.0092 179.9868 -0.0041 180.0001 179.9644 -0.0315 -129.8285 -6.4497 114.6562 51.7753 175.1541 -63.74 -13.5028 106.4657 -136.3878 165.4501 -74.5814 42.5652 -179.976 -60.1419 60.1655 60.9901 -179.1758 -58.8684 -60.9124 58.9217 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 290.2330999999998 AuxInfo=1/0/N:21,19,20,18,14,13,12,16,17,11,9,8,10,15,5,6,7,3,4,2,1/E:(2,3)(8,9)(18,19)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.2,16.2,17.2,18.1,19.1/rA:36SOO1O1N2N2N2C3C3CC3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHH/rB:;;;;;s6;s1;s5s8;s6;s2;s8s11;s9;s11s13;s1s5s7;s3s10;s4s10;s2;s16;s17;s18;s10;s12;s13;s14;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.209236 0.000000 6.713715 10.794400 0.000000 5.776681 9.784367 3.624790 0.000000 2.579204 5.550403 5.328750 4.527699 0.000000 3.763328 8.095676 3.116788 2.652945 2.642545 0.000000 2.632384 7.375621 4.200664 3.509531 2.375563 1.249080 0.000000 1.724320 3.652890 7.450507 6.483835 2.351439 4.578260 3.741156 0.000000 2.550464 4.168363 6.677291 5.792345 1.387254 4.000264 3.521900 1.398224 0.000000 4.870626 9.502661 2.406807 2.416424 4.102628 1.462866 2.246913 5.923204 5.448651 0.000000 4.067123 1.363127 9.442960 8.460022 4.187693 6.745842 6.068302 2.405008 2.805248 8.163301 0.000000 2.827578 2.384181 8.827409 7.820101 3.666601 5.982350 5.122789 1.404196 2.449582 7.322120 1.397201 0.000000 3.898005 3.661654 7.508266 6.666084 2.495953 5.107671 4.826333 2.417269 1.411986 6.570038 2.421345 2.817589 0.000000 4.485202 2.380703 8.864351 7.959895 3.741313 6.383763 5.949814 2.776618 2.430439 7.843681 1.390539 2.424741 1.397922 0.000000 1.707946 6.025410 5.178065 4.341108 1.309683 2.197181 1.361944 2.416820 2.201363 3.506521 4.709616 3.816155 3.562647 4.613305 0.000000 5.773683 10.187855 1.231003 3.481244 4.784403 2.381773 3.257345 6.707128 6.123620 1.513149 8.847437 8.090133 7.128909 8.432039 4.371517 0.000000 5.785353 10.213795 2.879023 1.230813 4.814812 2.405954 3.270173 6.728592 6.153015 1.516752 8.874265 8.111303 7.163580 8.464651 4.391667 2.546663 0.000000 5.437841 1.425979 11.566113 10.316613 6.305452 8.700547 7.841640 4.151363 4.983469 10.042134 2.378225 2.773887 4.755109 3.607707 6.547217 10.856069 10.727521 0.000000 5.853813 10.350841 2.386734 4.867517 5.316677 3.240525 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75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 0.74103 1.22735 0.97769 1.00623 1.09564 0.81536 1.79184 1.80632 1.80039 0.21080 0.20898 0.20919 0.62882 0.80904 0.74296 0.23154 0.80728 0.46883 1.13221 0.85946 0.93836 0.88807 1.04888 1.26777 1.15997 0.21908 0.43398 0.28878 1.13252 0.85913 0.98100 0.84496 0.98615 1.33728 1.05413 0.30943 0.42564 0.21941 1.13253 0.85913 0.98172 0.84972 1.25281 1.15585 0.96665 0.36257 0.29682 0.29320 1.15976 0.83023 0.89365 0.73828 1.00096 0.85466 1.07134 0.02466 0.24849 0.08691 1.16002 0.82992 0.91305 0.90507 0.90894 0.78703 1.13256 -0.01718 0.23183 0.14951 1.15974 0.83017 0.90219 0.72190 0.95161 0.81965 1.16053 -0.01652 0.25295 0.15373 1.17427 0.81377 0.74274 0.69510 0.94345 0.82860 0.88361 0.02840 0.28745 -0.01159 1.17428 0.81389 0.76770 0.31685 0.86389 0.83355 0.93204 0.00932 0.20074 -0.20621 1.17422 0.81382 0.74064 0.59827 0.83636 0.89962 0.94367 0.00708 0.05835 0.19815 1.17439 0.81398 0.77994 0.25208 0.78304 0.81358 0.97175 -0.01644 0.18469 -0.13303 1.17422 0.81409 0.74099 0.53789 0.90332 0.82641 0.94015 0.02874 0.25401 0.18523 1.17438 0.81406 0.75584 0.53802 0.92214 0.74903 0.94643 0.00391 0.22198 0.15409 1.17431 0.81409 0.75089 0.53541 0.93367 0.78484 0.93001 0.08073 0.24213 0.12260 1.17421 0.81401 0.78380 0.45351 0.90552 0.87702 0.88081 0.16318 0.25390 0.25100 1.17463 0.81386 0.79904 0.32630 0.72085 0.91601 0.82671 0.13235 0.05646 0.04924 1.17463 0.81386 0.79882 0.30697 0.89250 0.85413 0.71645 0.07287 0.07842 0.10870 1.17433 0.81422 0.74800 0.58996 0.90794 0.93346 0.78086 0.07060 0.15742 0.08733 1.17416 0.81425 0.73033 0.69683 0.94172 0.88871 0.92946 0.22231 0.15847 0.21004 1.17416 0.81426 0.72970 0.69970 0.88123 0.95321 0.92718 0.15523 0.24239 0.19541 1.17419 0.81431 0.72682 0.67772 0.87523 0.93041 0.93109 0.12963 0.22135 0.20685 0.51105 0.23349 0.51720 0.21365 0.51411 0.21452 0.51333 0.22192 0.51861 0.26459 0.52155 0.26303 0.50896 0.25302 0.50784 0.23125 0.50704 0.23709 0.50759 0.23130 0.50640 0.22466 0.51087 0.26417 0.51171 0.27436 0.51227 0.25389 0.51188 0.25659 3.4155 1.5388 -5.3574 6.5372 -98.9836 -131.9636 -128.2557 -9.8477 12.1671 0.1498 20.7507 -12.2293 -8.5214 -9.8477 12.1671 0.1498 29.3223 15.7045 61.6047 -15.2364 -31.9658 -128.4636 31.6213 -4.8532 4.9865 0.4458 -11551.0281 -901.3388 -871.3176 -31.4224 111.2981 -44.4880 27.8000 79.1824 7.4822 -2259.2458 -2249.7568 -316.7065 -25.3718 40.2884 24.9692 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 290.2330999999998 AuxInfo=1/0/N:21,19,20,18,14,13,12,16,17,11,9,8,10,15,5,6,7,3,4,2,1/E:(2,3)(8,9)(18,19)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.2,16.2,17.2,18.1,19.1/rA:36SOO1O1N2N2N2C3C3CC3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHH/rB:;;;;;s6;s1;s5s8;s6;s2;s8s11;s9;s11s13;s1s5s7;s3s10;s4s10;s2;s16;s17;s18;s10;s12;s13;s14;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.364123 0.000000 6.987604 11.639806 0.000000 6.674549 10.994338 3.770369 0.000000 2.709855 5.605150 6.227888 5.596401 0.000000 3.968209 8.367313 3.559583 3.185715 2.858917 0.000000 2.743433 7.555939 4.404432 4.137714 2.486443 1.311741 0.000000 1.799996 3.727401 8.071513 7.554526 2.403244 4.801887 3.859642 0.000000 2.667728 4.214962 7.556440 6.911375 1.391984 4.215292 3.629579 1.442365 0.000000 5.028925 9.775193 2.410710 2.480063 4.339222 1.491750 2.311366 6.131392 5.674581 0.000000 4.146442 1.394001 10.265511 9.626928 4.214089 6.975523 6.189844 2.414646 2.826182 8.390307 0.000000 2.885355 2.484543 9.449309 8.919622 3.715780 6.209675 5.244746 1.407793 2.492868 7.530632 1.416934 0.000000 4.024989 3.674691 8.595857 7.846044 2.496768 5.326340 4.939108 2.470101 1.423233 6.816323 2.457317 2.880534 0.000000 4.594688 2.375802 9.883238 9.148391 3.742219 6.601127 6.062395 2.810561 2.434610 8.079011 1.431368 2.482860 1.396118 0.000000 1.868907 6.173695 5.627121 5.181958 1.323844 2.299168 1.401464 2.519815 2.251628 3.615770 4.799148 3.924862 3.610822 4.674934 0.000000 6.246068 10.715275 1.257401 2.914439 5.186581 2.499826 3.555292 7.186220 6.553922 1.547794 9.327367 8.584647 7.544546 8.867020 4.707230 0.000000 5.707232 10.370318 3.378552 1.251076 5.033040 2.454681 3.172728 6.788716 6.330166 1.576134 9.001188 8.159199 7.424687 8.677231 4.369544 2.579564 0.000000 5.642346 1.481443 12.315155 11.754433 6.505434 9.102799 8.137102 4.303888 5.163619 10.428433 2.470285 2.898573 4.923875 3.746260 6.823019 11.466559 11.020177 0.000000 6.802653 10.689524 2.447726 3.151693 5.145525 2.931794 4.196116 7.402967 6.504906 2.611286 9.312164 8.779905 7.255737 8.633591 5.050006 1.506867 3.312425 11.606530 0.000000 5.496561 10.371850 4.448128 2.447111 5.483551 3.286658 3.441976 6.788614 6.617809 2.587269 9.056884 8.073131 7.822480 8.944609 4.593519 3.868303 1.514915 10.848404 4.787672 0.000000 7.167071 2.414229 13.789412 13.197018 7.904704 10.570171 9.637894 5.787748 6.532826 11.919128 3.728503 4.393163 6.088662 4.775708 8.306064 12.928177 12.499384 1.525154 13.006199 12.337625 0.000000 4.862926 9.926120 2.531135 3.293308 4.766209 2.160099 2.403594 6.213247 5.999159 1.107121 8.569286 7.570362 7.256256 8.430894 3.795910 2.183271 2.180868 10.437794 3.520542 2.607207 11.951395 0.000000 3.109176 2.782365 9.971685 9.523329 4.583330 6.836768 5.745191 2.180321 3.483677 8.056555 2.196006 1.092050 3.972583 3.479302 4.541679 9.185124 8.673118 2.596837 9.521852 8.425921 4.112907 7.961584 0.000000 4.839417 4.552766 8.488871 7.666768 2.757860 5.351377 5.231284 3.458566 2.175262 6.829987 3.458365 3.973786 1.093382 2.177452 4.043241 7.389807 7.405281 5.890983 6.888654 7.982892 6.951388 7.412537 5.065817 0.000000 5.688070 2.537164 10.738833 9.951393 4.662236 7.502584 7.059872 3.903000 3.439100 8.991857 2.169360 3.451807 2.176842 1.093481 5.690654 9.699364 9.566504 4.017411 9.341522 9.896851 4.731226 9.405216 4.356844 2.538739 0.000000 5.355730 2.120576 12.213394 11.420703 6.456633 8.930249 7.911249 4.191753 5.180007 10.205759 2.753969 2.842917 5.120261 4.080471 6.650531 11.353195 10.670405 1.108989 11.566517 10.367920 2.189629 10.187027 2.356530 6.125773 4.486930 0.000000 5.346880 2.121001 11.965675 11.727107 6.452372 8.925607 7.905495 4.185081 5.175694 10.199906 2.751420 2.835896 5.118540 4.080138 6.644887 11.202623 10.915093 1.108968 11.429009 10.747253 2.189342 10.120630 2.346217 6.125188 4.488949 1.804454 0.000000 6.161239 9.712374 3.202340 3.646417 4.253232 2.544032 3.758882 6.560031 5.569196 2.817319 8.349064 7.904826 6.235342 7.612806 4.353800 2.149526 3.680199 10.682522 1.104949 5.076628 12.051370 3.745923 8.703621 5.834979 8.290514 10.696918 10.524254 0.000000 7.722036 11.486978 2.606401 4.039569 6.037499 3.949911 5.166493 8.285732 7.358529 3.544878 10.126829 9.640698 8.032302 9.401669 5.993709 2.155719 4.278351 12.431095 1.100132 5.745864 13.808414 4.317072 10.393786 7.602515 10.060241 12.453599 12.215963 1.821883 0.000000 7.166986 10.981052 3.111207 2.469964 5.424328 3.235114 4.540483 7.730311 6.786846 2.884994 9.604499 9.107022 7.490002 8.881247 5.381762 2.133559 3.023433 11.928128 1.107617 4.535543 13.318606 3.910394 9.870411 7.070519 9.560828 11.820144 11.842008 1.768244 1.812319 0.000000 6.129891 10.744521 5.342963 2.614625 6.036442 4.086657 4.273951 7.305236 7.107866 3.527593 9.462950 8.535583 8.232217 9.326185 5.264533 4.710784 2.162383 11.230722 5.439188 1.100664 12.686684 3.688581 8.893524 8.359599 10.238186 10.680617 11.224670 5.736946 6.402357 4.985518 0.000000 6.054208 11.147200 4.315469 3.072525 6.307270 3.949974 4.044503 7.504574 7.439190 2.945765 9.841054 8.775499 8.702975 9.806412 5.303743 4.050102 2.150010 11.540495 5.195136 1.107548 13.046411 2.619602 9.044145 8.903437 10.789780 11.057119 11.360554 5.627105 6.037840 5.046869 1.798619 0.000000 4.475950 9.425379 4.847124 3.237301 4.805482 3.008842 2.756030 5.841210 5.825130 2.715943 8.134437 7.086400 7.095825 8.136482 3.794801 4.208621 2.165727 9.831871 5.143630 1.105554 11.326991 2.570129 7.381033 7.381138 9.127648 9.334766 9.711617 5.222326 6.153420 5.037215 1.814906 1.776565 0.000000 7.635152 3.386419 14.403547 13.863325 8.670785 11.234330 10.224927 6.433323 7.330483 12.529390 4.599059 5.026226 7.024937 5.761623 8.943015 13.590180 13.104641 2.167105 13.763589 12.842467 1.104974 12.479749 4.526096 7.937369 5.799206 2.535933 2.535098 12.840968 14.580154 14.092720 13.194536 13.496361 11.799148 0.000000 7.614347 2.667321 13.995182 13.604059 8.154793 10.869215 9.993178 6.158774 6.778036 12.244306 3.994808 4.811647 6.208099 4.866715 8.643106 13.151131 12.924536 2.175760 13.163976 12.870812 1.103035 12.300257 4.655471 6.993315 4.678925 3.106187 2.533499 12.172226 13.903000 13.532173 13.275099 13.578489 11.879455 1.791532 0.000000 7.621291 2.667934 14.206798 13.344109 8.159213 10.874022 9.998636 6.164178 6.782376 12.250132 3.997556 4.816575 6.210681 4.868159 8.648377 13.279599 12.721295 2.176115 13.283663 12.559364 1.103045 12.355403 4.661212 6.995048 4.678213 2.533923 3.106237 12.321714 14.111653 13.514347 12.823154 13.328639 11.576858 1.791602 1.789385 0.000000 0.8212064 0.0925620 0.0891824 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= 227 228 229 229 229 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 12880 NPrTT= 65465 LenC2= 9984 LenP2D= 30951. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 4.85D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 226 227 227 227 227 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1328.60836548665 -1327.88191043071 0.726455055945 -1328.59440828265 -0.712497851937 -1329.02189012090 -0.427481838258 -1329.04119224902 -0.019302128112 -1329.08808395137 -0.046891702351 -1329.09071612342 -0.002632172055 -1329.09097787283 -0.000261749402 -1329.09109873954 -0.000120866716 -1329.09112010713 -0.000021367590 -1329.09112516730 -0.000005060167 -1329.09112709269 -0.000001925390 -1329.09120843286 -0.000081340173 -1329.09120846502 -0.000000032155 -1329.09120854188 -0.000000076862 -1329.09120874695 -0.000000205074 -1329.09120876109 -0.000000014139 -1329.09120876143 -0.000000000342 -1329.09120876156 -0.000000000122 -1329.09120876160 -0.000000000045 -1329.09120876 20 1.325581628829e+03 -6.487058812539e+03 2.148476475584e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484604236. IVT= 206110 IEndB= 206110 NGot= 939524096 MDV= 462638861 LenX= 462638861 LenY= 462576916 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.34376112e+00 6.05413182e-01 -2.10774518e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 16 8 8 8 7 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 1 0.015703103 0.006062947 -0.077683150 0.014511628 0.000900172 0.029472994 -0.016192192 -0.007176043 0.032465295 0.020999246 -0.021963367 0.014131249 0.010507019 -0.001349874 0.028127194 -0.033956183 -0.000417509 0.041787415 0.007062486 0.005424933 -0.056573344 0.034440030 0.001174356 -0.003108841 -0.008419418 -0.002664437 0.029161675 0.000974008 -0.008477171 -0.007828570 -0.005312689 0.003216173 -0.023650797 -0.017551503 0.000934170 -0.012937878 0.005046973 0.000849087 0.006782054 -0.013110407 -0.000051548 0.027421568 -0.008769688 -0.002919576 0.033449696 -0.003205951 0.017291089 -0.013745274 -0.024977139 0.002138221 0.002460035 0.018358098 -0.007891508 -0.020343005 -0.001877068 -0.000055383 0.002842894 0.001215553 -0.003014421 -0.004206081 0.005552761 0.003453437 0.008110026 0.003052655 0.002872977 -0.009451553 0.004543651 0.000307672 -0.003345145 -0.003961613 -0.000772877 0.003411627 0.004784618 -0.000169943 0.002108034 -0.009127126 -0.002093241 -0.002217426 -0.001438846 0.004785152 -0.008312045 0.000471081 0.000934475 -0.009767050 -0.001805625 0.003077388 0.003208936 0.007708976 0.002442862 -0.005878764 -0.000712277 -0.004240508 0.002267812 -0.005774412 0.006157362 0.002102701 -0.005048056 0.004133920 -0.007955148 0.002380297 -0.002049706 -0.006056820 0.004583091 0.004502243 0.000811280 -0.000655079 -0.005351522 0.002938406 0.077683150 0.015375378 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1329.13953691457 -1329.13955610104 -0.000019186471 -1329.13955576439 0.000000336650 -1329.13955622921 -0.000000464819 -1329.13955628842 -0.000000059212 -1329.13955629508 -0.000000006661 -1329.13955629677 -0.000000001689 -1329.13955629682 -0.000000000052 -1329.13955629681 0.000000000012 -1329.13955630 9 1.323816518703e+03 -6.403184932537e+03 2.107606699561e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484604236. IVT= 206110 IEndB= 206110 NGot= 939524096 MDV= 462638861 LenX= 462638861 LenY= 462576916 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.135193 -18.815345 -18.785613 -18.768236 -14.067040 -14.066360 -14.030315 -10.020126 -10.002438 -10.001443 -9.994109 -9.976342 -9.967950 -9.963501 -9.953976 -9.937145 -9.933092 -9.928100 -9.915170 -9.908779 -9.890402 -7.736285 -5.757850 -5.754058 -5.747663 -0.991917 -0.985146 -0.969937 -0.962250 -0.906981 -0.799675 -0.770855 -0.750497 -0.723476 -0.699993 -0.691665 -0.685364 -0.660451 -0.627997 -0.595942 -0.565360 -0.554945 -0.525383 -0.519696 -0.492862 -0.484871 -0.469770 -0.462169 -0.449762 -0.442969 -0.424251 -0.420924 -0.412135 -0.407655 -0.400955 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232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 0.74110 1.22725 0.97909 1.00587 1.09606 0.86524 1.79057 1.80478 1.79900 0.21152 0.20976 0.21027 0.60437 0.78080 0.71235 0.31101 0.78796 0.57842 1.13235 0.85932 0.94699 0.90822 1.02596 1.24821 1.15109 0.23224 0.42033 0.32980 1.13257 0.85910 0.98195 0.85921 1.02672 1.16802 1.16312 0.30519 0.37636 0.31767 1.13256 0.85910 0.98238 0.85614 0.98604 1.32896 1.04590 0.31498 0.43228 0.23295 1.15977 0.83027 0.89178 0.73504 0.97783 0.91223 1.02971 0.00051 0.25121 0.14362 1.16014 0.82988 0.91364 0.91958 0.88348 0.84780 1.04625 0.01494 0.24407 0.20424 1.15992 0.83005 0.90527 0.78497 0.91341 0.87427 1.07484 -0.00442 0.24847 0.21146 1.17441 0.81380 0.73908 0.72643 0.91508 0.82014 0.84876 0.04516 0.22340 0.04485 1.17435 0.81396 0.76683 0.34757 0.85097 0.84486 0.90103 -0.01449 0.13216 -0.14444 1.17436 0.81385 0.73846 0.67166 0.81225 0.87042 0.93606 0.01248 0.08753 0.20750 1.17448 0.81402 0.77932 0.30602 0.76926 0.82706 0.92628 -0.01957 0.12961 -0.05910 1.17425 0.81412 0.74040 0.54371 0.89521 0.85050 0.91116 0.01809 0.24728 0.18316 1.17439 0.81407 0.75549 0.54116 0.91860 0.79031 0.90258 0.01768 0.21306 0.16104 1.17435 0.81412 0.75115 0.54940 0.93249 0.80558 0.88791 0.08313 0.21270 0.14162 1.17446 0.81407 0.77508 0.50423 0.86906 0.83959 0.83202 0.12396 0.24881 0.23113 1.17472 0.81387 0.79998 0.34851 0.74370 0.80800 0.87535 0.10143 0.08814 0.03254 1.17474 0.81386 0.80279 0.34106 0.69999 0.90308 0.81452 0.12950 0.04844 0.04589 1.17443 0.81420 0.74866 0.61360 0.88245 0.91104 0.78548 0.06528 0.15353 0.10012 1.17417 0.81429 0.72780 0.70961 0.94730 0.93155 0.87199 0.21814 0.21484 0.15396 1.17419 0.81429 0.72784 0.71825 0.93713 0.88146 0.92425 0.21555 0.15717 0.21646 1.17421 0.81433 0.72497 0.69299 0.85418 0.93783 0.92988 0.11432 0.22845 0.21043 0.50601 0.20661 0.51344 0.21956 0.51064 0.22177 0.51012 0.22818 0.51425 0.27028 0.51426 0.27020 0.49927 0.23146 0.50628 0.25145 0.49608 0.22212 0.50473 0.23835 0.49983 0.24532 0.50155 0.22827 0.50695 0.28038 0.50802 0.25670 0.50804 0.25685 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 S O O O N 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 H 0.284573 -0.254502 -0.189904 -0.171297 0.068043 -0.064010 0.001761 -0.351099 0.327183 -0.324575 0.352622 -0.377856 -0.288381 -0.352455 -0.412429 0.213762 0.226128 -0.248788 -0.763632 -0.766573 -0.681586 0.287378 0.267000 0.267593 0.261697 0.215468 0.215532 0.269270 0.242274 0.281803 0.256929 0.254847 0.270180 0.212669 0.235273 0.235104 0.00000 2.82564731e+00 -1.14764613e+00 -6.30673267e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 7.1821 -2.9170 -1.6030 7.9159 -126.0571 -128.8483 -129.4762 6.0217 -7.4541 11.0491 2.0701 -0.7211 -1.3490 6.0217 -7.4541 11.0491 392.3541 -47.1751 113.5796 21.2491 -120.7652 -20.5084 54.0789 -11.4685 45.5597 -28.6337 -13535.8678 -1055.5839 -952.7696 686.7224 -375.2842 567.4981 -124.7786 66.1857 -121.6787 -2442.8963 -2396.8448 -340.9302 294.0811 -43.3400 194.6992 0 -1329.1395563 8.897E-9 1.262E-5 1.5390548,-0.5361204,-1.0029344,4.4769792,-5.5419263,8.2147421 C01 [X(C14H15N3O3S1)] 2.8256473 -1.1476461 -0.6306733 @ -0.000006735 -0.000000205 0.000003397 -0.000002637 0.000000490 -0.000000055 0.000010058 -0.000004428 0.000004731 -0.000007155 -0.000005102 0.000017411 -0.000010066 -0.000004416 0.000000459 0.000008348 0.000026217 -0.000002732 -0.000009800 -0.000012022 -0.000002350 -0.000004759 0.000004037 0.000007000 0.000009934 -0.000001648 -0.000003503 -0.000029520 -0.000084254 0.000023778 0.000004372 -0.000000802 0.000000281 0.000007274 -0.000000635 0.000001691 -0.000003375 0.000003476 0.000001967 -0.000000421 0.000000114 -0.000002468 0.000023406 0.000007615 -0.000002419 -0.000008188 0.000037631 -0.000018640 0.000017635 0.000042352 -0.000035222 -0.000002868 0.000002237 0.000002741 0.000008722 -0.000008931 0.000002986 0.000006985 -0.000014464 -0.000004677 -0.000000137 0.000000748 0.000002923 0.000002501 -0.000001218 -0.000004411 0.000000187 -0.000001292 -0.000000280 0.000000471 0.000002713 -0.000000163 -0.000001929 0.000003946 0.000001901 -0.000000794 -0.000000835 0.000004209 -0.000000352 -0.000001239 0.000001460 -0.000000838 0.000003304 -0.000009577 -0.000002694 0.000002192 -0.000002075 -0.000008035 0.000000481 -0.000004372 0.000000577 0.000000455 0.000001297 -0.000004174 0.000000935 0.000000519 0.000001887 0.000000270 0.000002796 -0.000000162 -0.000000056 0.000003419 0.000001264 0.000001236 0.000003278 0.000001016 0.000001098 0.000004699 290.2330999999998 AuxInfo=1/0/N:21,19,20,18,14,13,12,16,17,11,9,8,10,15,5,6,7,3,4,2,1/E:(2,3)(8,9)(18,19)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.2,16.2,17.2,18.1,19.1/rA:36SOO1O1N2N2N2C3C3CC3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHH/rB:;;;;;s6;s1;s5s8;s6;s2;s8s11;s9;s11s13;s1s5s7;s3s10;s4s10;s2;s16;s17;s18;s10;s12;s13;s14;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000078594 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C14H15N3O3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 290.2330999999998 0 1 AuxInfo=1/0/N:21,19,20,18,14,13,12,16,17,11,9,8,10,15,5,6,7,3,4,2,1/E:(2,3)(8,9)(18,19)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.2,16.2,17.2,18.1,19.1/rA:36SOO1O1N2N2N2C3C3CC3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHH/rB:;;;;;s6;s1;s5s8;s6;s2;s8s11;s9;s11s13;s1s5s7;s3s10;s4s10;s2;s16;s17;s18;s10;s12;s13;s14;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-962.inp" -scrdir="/scratch/" chk=000078594-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 000078594 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 32 16 16 16 14 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 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 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 1.0078250 0 0 0 0 2 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 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000147 0.000032 0.100277 0.028814 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.561024e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1642.6221931490 248 576 248 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 36 36 36 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 290.2330999999998 AuxInfo=1/0/N:21,19,20,18,14,13,12,16,17,11,9,8,10,15,5,6,7,3,4,2,1/E:(2,3)(8,9)(18,19)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.2,16.2,17.2,18.1,19.1/rA:36SOO1O1N2N2N2C3C3CC3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHH/rB:;;;;;s6;s1;s5s8;s6;s2;s8s11;s9;s11s13;s1s5s7;s3s10;s4s10;s2;s16;s17;s18;s10;s12;s13;s14;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.364123 0.000000 6.987603 11.639807 0.000000 6.674548 10.994338 3.770369 0.000000 2.709855 5.605150 6.227889 5.596400 0.000000 3.968208 8.367313 3.559583 3.185715 2.858917 0.000000 2.743432 7.555938 4.404432 4.137714 2.486442 1.311741 0.000000 1.799997 3.727400 8.071513 7.554526 2.403245 4.801887 3.859642 0.000000 2.667728 4.214962 7.556440 6.911375 1.391984 4.215292 3.629578 1.442365 0.000000 5.028925 9.775194 2.410710 2.480063 4.339222 1.491751 2.311367 6.131393 5.674581 0.000000 4.146443 1.394000 10.265512 9.626928 4.214090 6.975524 6.189844 2.414646 2.826182 8.390307 0.000000 2.885355 2.484543 9.449309 8.919621 3.715780 6.209675 5.244745 1.407793 2.492868 7.530632 1.416934 0.000000 4.024989 3.674691 8.595857 7.846043 2.496769 5.326340 4.939108 2.470101 1.423234 6.816324 2.457318 2.880534 0.000000 4.594688 2.375802 9.883238 9.148390 3.742219 6.601126 6.062395 2.810560 2.434610 8.079012 1.431368 2.482860 1.396118 0.000000 1.868906 6.173695 5.627121 5.181958 1.323844 2.299168 1.401464 2.519816 2.251629 3.615770 4.799148 3.924862 3.610823 4.674934 0.000000 6.246067 10.715275 1.257401 2.914439 5.186581 2.499826 3.555292 7.186220 6.553922 1.547794 9.327368 8.584647 7.544547 8.867020 4.707231 0.000000 5.707231 10.370318 3.378552 1.251075 5.033040 2.454682 3.172729 6.788717 6.330166 1.576135 9.001189 8.159199 7.424687 8.677231 4.369545 2.579565 0.000000 5.642347 1.481443 12.315156 11.754433 6.505435 9.102799 8.137102 4.303888 5.163619 10.428434 2.470285 2.898574 4.923875 3.746259 6.823020 11.466560 11.020178 0.000000 6.802652 10.689524 2.447726 3.151692 5.145525 2.931794 4.196116 7.402967 6.504906 2.611285 9.312164 8.779905 7.255737 8.633591 5.050005 1.506867 3.312425 11.606530 0.000000 5.496561 10.371851 4.448127 2.447111 5.483551 3.286659 3.441977 6.788615 6.617810 2.587269 9.056885 8.073131 7.822481 8.944609 4.593520 3.868304 1.514915 10.848405 4.787672 0.000000 7.167071 2.414229 13.789412 13.197017 7.904704 10.570170 9.637893 5.787748 6.532826 11.919128 3.728502 4.393163 6.088662 4.775708 8.306064 12.928178 12.499384 1.525153 13.006199 12.337625 0.000000 4.862925 9.926120 2.531135 3.293308 4.766209 2.160099 2.403594 6.213247 5.999159 1.107122 8.569286 7.570362 7.256256 8.430894 3.795910 2.183272 2.180870 10.437794 3.520542 2.607207 11.951394 0.000000 3.109177 2.782365 9.971685 9.523329 4.583330 6.836768 5.745191 2.180321 3.483677 8.056555 2.196005 1.092050 3.972583 3.479301 4.541679 9.185124 8.673119 2.596837 9.521851 8.425921 4.112907 7.961584 0.000000 4.839416 4.552766 8.488871 7.666768 2.757861 5.351377 5.231283 3.458566 2.175262 6.829987 3.458366 3.973786 1.093381 2.177452 4.043242 7.389807 7.405281 5.890983 6.888654 7.982892 6.951388 7.412537 5.065817 0.000000 5.688070 2.537164 10.738833 9.951393 4.662236 7.502584 7.059871 3.903000 3.439100 8.991858 2.169360 3.451807 2.176842 1.093481 5.690654 9.699364 9.566504 4.017411 9.341522 9.896852 4.731226 9.405216 4.356843 2.538739 0.000000 5.355731 2.120576 12.213395 11.420703 6.456633 8.930250 7.911249 4.191753 5.180008 10.205760 2.753969 2.842917 5.120261 4.080471 6.650531 11.353195 10.670405 1.108990 11.566517 10.367921 2.189629 10.187027 2.356530 6.125773 4.486931 0.000000 5.346880 2.121001 11.965675 11.727106 6.452372 8.925607 7.905494 4.185081 5.175694 10.199906 2.751420 2.835896 5.118540 4.080139 6.644887 11.202623 10.915093 1.108969 11.429008 10.747253 2.189342 10.120630 2.346217 6.125188 4.488949 1.804455 0.000000 6.161238 9.712374 3.202341 3.646417 4.253232 2.544032 3.758882 6.560032 5.569195 2.817319 8.349064 7.904825 6.235342 7.612806 4.353800 2.149526 3.680200 10.682522 1.104950 5.076629 12.051369 3.745923 8.703621 5.834978 8.290514 10.696918 10.524254 0.000000 7.722035 11.486978 2.606401 4.039569 6.037498 3.949911 5.166492 8.285732 7.358529 3.544878 10.126829 9.640698 8.032302 9.401668 5.993708 2.155719 4.278351 12.431094 1.100132 5.745864 13.808414 4.317072 10.393786 7.602515 10.060240 12.453599 12.215962 1.821883 0.000000 7.166985 10.981052 3.111207 2.469964 5.424328 3.235114 4.540483 7.730311 6.786846 2.884994 9.604500 9.107022 7.490003 8.881247 5.381763 2.133559 3.023433 11.928129 1.107616 4.535543 13.318606 3.910395 9.870411 7.070519 9.560828 11.820144 11.842008 1.768244 1.812319 0.000000 6.129891 10.744521 5.342962 2.614624 6.036441 4.086657 4.273951 7.305236 7.107865 3.527593 9.462949 8.535583 8.232216 9.326184 5.264533 4.710785 2.162382 11.230722 5.439187 1.100664 12.686683 3.688581 8.893524 8.359599 10.238185 10.680617 11.224670 5.736945 6.402356 4.985518 0.000000 6.054208 11.147200 4.315468 3.072525 6.307270 3.949974 4.044503 7.504574 7.439191 2.945765 9.841055 8.775499 8.702975 9.806412 5.303743 4.050103 2.150010 11.540496 5.195136 1.107548 13.046411 2.619602 9.044145 8.903438 10.789780 11.057119 11.360554 5.627106 6.037840 5.046870 1.798619 0.000000 4.475949 9.425379 4.847124 3.237301 4.805482 3.008842 2.756030 5.841210 5.825130 2.715943 8.134437 7.086399 7.095825 8.136481 3.794800 4.208621 2.165728 9.831872 5.143630 1.105554 11.326990 2.570129 7.381033 7.381138 9.127648 9.334766 9.711616 5.222326 6.153420 5.037215 1.814906 1.776566 0.000000 7.635152 3.386419 14.403547 13.863325 8.670785 11.234330 10.224926 6.433323 7.330483 12.529390 4.599058 5.026226 7.024937 5.761623 8.943015 13.590181 13.104641 2.167105 13.763589 12.842467 1.104975 12.479749 4.526096 7.937369 5.799206 2.535933 2.535098 12.840967 14.580154 14.092720 13.194535 13.496361 11.799148 0.000000 7.614348 2.667321 13.995183 13.604059 8.154794 10.869215 9.993177 6.158774 6.778037 12.244306 3.994808 4.811647 6.208100 4.866715 8.643106 13.151131 12.924536 2.175760 13.163976 12.870813 1.103035 12.300256 4.655471 6.993315 4.678926 3.106187 2.533499 12.172226 13.903000 13.532174 13.275099 13.578490 11.879455 1.791532 0.000000 7.621292 2.667934 14.206798 13.344109 8.159213 10.874022 9.998635 6.164178 6.782376 12.250133 3.997556 4.816575 6.210681 4.868159 8.648377 13.279599 12.721296 2.176114 13.283663 12.559364 1.103044 12.355403 4.661211 6.995048 4.678213 2.533923 3.106238 12.321714 14.111652 13.514347 12.823153 13.328639 11.576858 1.791602 1.789385 0.000000 C14H15N3O3S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 290.2330999999998 AuxInfo=1/0/N:21,19,20,18,14,13,12,16,17,11,9,8,10,15,5,6,7,3,4,2,1/E:(2,3)(8,9)(18,19)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.2,16.2,17.2,18.1,19.1/rA:36SOO1O1N2N2N2C3C3CC3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHH/rB:;;;;;s6;s1;s5s8;s6;s2;s8s11;s9;s11s13;s1s5s7;s3s10;s4s10;s2;s16;s17;s18;s10;s12;s13;s14;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8212065 0.0925620 0.0891824 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= 12880 NPrTT= 65465 LenC2= 9984 LenP2D= 30951. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 4.85D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 226 227 227 227 227 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1328.67435373451 -1327.80226886871 0.872084865797 -1328.56705652482 -0.764787656110 -1327.44475433884 1.122302185983 -1329.11593393176 -1.671179592924 -1329.08857218657 0.027361745193 -1329.13490606833 -0.046333881763 -1329.13907882376 -0.004172755431 -1329.13932137480 -0.000242551038 -1329.13942008134 -0.000098706537 -1329.13943329144 -0.000013210101 -1329.13951480364 -0.000081512203 -1329.13951091448 0.000003889161 -1329.13951549987 -0.000004585385 -1329.13951544507 0.000000054802 -1329.13951559957 -0.000000154508 -1329.13951562122 -0.000000021646 -1329.13951562273 -0.000000001512 -1329.13951562281 -0.000000000081 -1329.13951562284 -0.000000000028 -1329.13951562287 -0.000000000033 -1329.13951562 21 1.323816741570e+03 -6.403185591378e+03 2.107607141036e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=484604644. IVT= 206518 IEndB= 206518 NGot= 939524096 MDV= 462638453 LenX= 462638453 LenY= 462576508 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= 30876 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 939523484 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=484409023. 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.34D-14 1.00D-09 XBig12= 2.99D+03 4.40D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.34D-14 1.00D-09 XBig12= 8.78D+02 5.89D+00. 108 vectors produced by pass 2 Test12= 1.34D-14 1.00D-09 XBig12= 2.83D+00 1.47D-01. 108 vectors produced by pass 3 Test12= 1.34D-14 1.00D-09 XBig12= 1.86D-03 4.98D-03. 83 vectors produced by pass 4 Test12= 1.34D-14 1.00D-09 XBig12= 3.82D-07 5.28D-05. 16 vectors produced by pass 5 Test12= 1.34D-14 1.00D-09 XBig12= 5.03D-11 9.04D-07. 2 vectors produced by pass 6 Test12= 1.34D-14 1.00D-09 XBig12= 6.89D-15 5.92D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 533 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 277.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 515.114 8.476 185.537 6.972 17.930 132.457 1085.100 39.282 392.350 34.891 85.868 262.742 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2501S 2017-06-13T10:14:06.000+02:00 -88.13518 -18.81534 -18.78561 -18.76824 -14.06704 -14.06636 -14.03030 -10.02012 -10.00243 -10.00144 -9.99410 -9.97634 -9.96795 -9.96350 -9.95397 -9.93714 -9.93309 -9.92810 -9.91517 -9.90878 -9.89040 -7.73627 -5.75784 -5.75404 -5.74765 -0.99191 -0.98515 -0.96994 -0.96225 -0.90698 -0.79967 -0.77085 -0.75049 -0.72348 -0.69999 -0.69166 -0.68536 -0.66045 -0.62799 -0.59594 -0.56536 -0.55494 -0.52538 -0.51969 -0.49286 -0.48487 -0.46977 -0.46217 -0.44976 -0.44297 -0.42425 -0.42092 -0.41213 -0.40765 -0.40095 -0.39385 -0.38709 -0.38330 -0.38168 -0.37539 -0.36992 -0.36656 -0.35758 -0.35687 -0.34954 -0.34134 -0.33279 -0.32840 -0.32657 -0.32299 -0.31393 -0.30247 -0.28958 -0.27913 -0.24816 -0.23414 -0.22902 -0.21724 -0.20612 -0.20436 -0.14006 -0.08967 -0.06994 -0.06030 -0.04956 -0.03354 -0.00194 0.02482 0.04020 0.07004 0.07893 0.08577 0.08676 0.10112 0.10760 0.11331 0.11436 0.12680 0.13047 0.13608 0.13822 0.14451 0.14563 0.15228 0.15306 0.16012 0.16392 0.16605 0.16855 0.17868 0.18478 0.19024 0.19502 0.20006 0.21249 0.21747 0.23086 0.23806 0.24206 0.24837 0.25404 0.25770 0.26605 0.27084 0.27539 0.27832 0.28484 0.28773 0.29453 0.29877 0.30705 0.31458 0.32421 0.32838 0.33564 0.34094 0.34546 0.35265 0.35957 0.36266 0.37200 0.37443 0.39322 0.40183 0.40283 0.40722 0.40816 0.41290 0.41984 0.42226 0.42428 0.43717 0.45101 0.45681 0.47676 0.47978 0.48619 0.49067 0.50274 0.52061 0.52836 0.53100 0.54149 0.54922 0.57410 0.58552 0.59345 0.60411 0.60899 0.62531 0.63016 0.63215 0.64207 0.66536 0.68893 0.70835 0.71010 0.72321 0.75026 0.77231 0.79387 0.80004 0.80666 0.81676 0.83045 0.84262 0.86415 0.87574 0.88759 0.90565 0.91697 0.92056 0.95746 0.95981 0.96437 0.97209 0.99213 1.00696 1.04113 1.05564 1.05673 1.06418 1.06952 1.07408 1.09040 1.10047 1.11924 1.13510 1.15005 1.15511 1.16459 1.21223 1.22731 1.26488 1.27280 1.29691 1.38570 1.42500 1.45204 1.45999 1.60725 1.71236 1.78677 5.07295 5.10381 5.20119 7.47004 22.26105 22.36573 22.44598 22.47546 22.48009 22.51436 22.55582 22.59588 22.60914 22.61558 22.62020 22.62583 22.68906 22.75403 31.39606 31.51756 31.52797 41.48884 41.54363 41.54388 191.74006 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 S O O O N 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 H 0.284587 -0.254537 -0.189885 -0.171326 0.068087 -0.064114 0.001887 -0.351082 0.327285 -0.324202 0.352664 -0.377823 -0.288442 -0.352423 -0.412701 0.213638 0.226127 -0.248796 -0.763557 -0.766651 -0.681607 0.287299 0.266955 0.267609 0.261691 0.215458 0.215524 0.269256 0.242254 0.281765 0.256949 0.254866 0.270184 0.212671 0.235276 0.235110 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 N N N C C C C C C C C C C C C C C 0.284587 -0.254537 -0.189885 -0.171326 0.068087 -0.064114 0.001887 -0.351082 0.327285 -0.036902 0.352664 -0.110867 -0.020833 -0.090732 -0.412701 0.213638 0.226127 0.182186 0.029719 0.015348 0.001451 0.00000 2.91912769e+00 -1.07309976e+00 1.65695826e-01 5.15113532e+02 8.47571289e+00 1.85536522e+02 6.97164753e+00 1.79302646e+01 1.32457362e+02 -9.3631 -4.1437 -0.4646 0.0013 0.0016 0.0017 10.9953 25.2688 39.3170 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.4611 25.2357 39.2900 46.1551 51.7153 66.6656 79.3071 104.3614 115.8347 141.5634 162.6582 167.5946 170.4102 184.3076 194.5764 231.5794 244.0959 259.1664 282.1568 293.0969 307.3817 316.6295 386.3898 403.7485 419.0025 439.6270 444.1164 490.4819 508.9632 523.6144 544.1229 566.9378 588.8321 601.3645 613.4312 618.4738 672.1596 737.0679 744.4879 784.3983 799.8739 817.3350 831.8950 839.1774 845.2718 874.1431 921.4851 933.7713 951.8270 968.0389 1011.3792 1017.3513 1032.3891 1032.9776 1042.3173 1073.1587 1115.9463 1121.8620 1134.9329 1145.5116 1204.2010 1209.5151 1255.5683 1260.4779 1263.5443 1268.3004 1285.0753 1334.2024 1356.6815 1370.3157 1372.0196 1374.5867 1402.6100 1411.0929 1429.8899 1433.7355 1443.1017 1448.7182 1450.1653 1460.3117 1461.8439 1478.7503 1489.9006 1547.5224 1611.2556 1636.6127 1650.7274 2962.3402 2981.5900 2982.4562 3000.3275 3015.2135 3023.3613 3064.7842 3066.4865 3097.7700 3110.1174 3126.5654 3132.1330 3164.6820 3174.7722 3184.8870 4.8550 6.4777 4.6310 5.9989 4.8387 5.7042 5.4273 4.0293 1.7477 4.1901 5.5985 1.0901 1.1510 3.9358 4.7263 6.2192 1.2888 6.4955 6.2943 5.5277 3.9462 4.5200 6.5548 7.1699 5.7627 3.8290 4.8440 4.2471 6.0216 4.2346 4.4924 6.4682 3.8160 3.4666 4.6017 6.9339 6.6569 3.9838 6.9890 4.0387 4.8890 1.2663 1.3785 3.7312 1.3949 4.8627 4.3974 3.5397 1.9607 1.3312 2.1927 2.1669 2.5701 2.3880 2.2509 5.9206 2.0684 1.4122 1.4326 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