Gaussian 09 GINC-KIMIK2069 CBGUSER 000180050 EM64L-G09RevD.01 6-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 399.28140959999985 0 1 AuxInfo=1/0/N:23,26,22,20,19,25,16,21,15,14,17,18,24,3,4,5,13,12,11,8,6,7,9,10,1,2/E:(14,15,16)(21,22)(23,24)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,18.2,20.1,21.1,22.1,23.1,24.1/rA:38SSFFFO1O1O1O1O1NN2NC3C3C3C3C3C3C3C3C3CCC3CHHHHHHHHHHHH/rB:;;;;s1;s1;;s2;s2;;s11;;s1;s11s14;s14;s2;s8s11s17;s15;s16;s13s17;s19s20;s1;s3s4s5s16;s12s21;s2;s19;s20;s22;s23;s23;s23;s25;s26;s26;s26;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31988.inp" -scrdir="/scratch/" chk=000180050.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000180050 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 32 32 19 19 19 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 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 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 1 1 1 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 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 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 R38 R39 1 1 1 1 2 2 2 2 3 4 5 8 11 11 11 12 13 13 13 14 14 15 16 16 17 17 19 19 20 20 21 22 23 23 23 25 26 26 26 6 7 14 23 9 10 17 26 24 24 24 18 12 15 18 25 21 37 38 15 16 19 20 24 18 21 22 27 22 28 25 29 30 31 32 33 34 35 36 1.454 1.4492 1.7842 1.7241 1.4794 1.4541 1.7144 1.735 1.3489 1.341 1.334 1.2201 1.3463 1.4659 1.4651 1.3136 1.354 1.0518 1.0083 1.3983 1.4017 1.4054 1.399 1.5218 1.4263 1.3993 1.3926 1.0914 1.4009 1.0929 1.4742 1.0923 1.1032 1.1212 1.1016 1.097 1.0981 1.1014 1.108 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A63 A64 A65 A66 A67 6 6 6 7 7 14 9 9 9 10 10 17 12 12 15 11 21 21 37 1 1 15 11 11 14 14 14 20 2 2 18 8 8 11 15 15 22 16 16 22 13 13 17 19 19 20 1 1 1 30 30 31 3 3 3 4 4 5 12 12 21 2 2 2 34 34 35 1 1 1 1 1 1 2 2 2 2 2 2 11 11 11 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 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 26 26 26 7 14 23 14 23 23 10 17 26 17 26 26 15 18 18 25 37 38 38 15 16 16 14 19 19 20 24 24 18 21 21 11 17 17 22 27 27 22 28 28 17 25 25 20 29 29 30 31 32 31 32 32 4 5 16 5 16 16 21 33 33 34 35 36 35 36 36 118.8037 106.7236 109.1837 105.3262 110.8453 104.9129 116.7653 105.9207 108.1646 109.3685 109.2158 106.9595 115.1482 123.7371 120.2417 119.1391 121.0426 121.7987 116.7993 122.0488 120.0824 117.7561 120.5633 117.1695 122.2646 120.9709 120.4233 118.6021 115.6714 123.1658 120.5636 116.8746 127.518 115.6025 118.7484 120.2902 120.9601 120.0529 121.2054 118.7406 123.5251 119.222 117.248 120.1922 120.0422 119.7657 115.9804 114.0349 113.9474 102.5548 105.5556 103.3205 102.8689 103.8496 114.4063 106.1377 113.7368 114.6157 123.0636 116.6865 120.1654 113.9406 112.8985 112.8028 105.4765 106.1806 104.7732 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D84 D85 D86 D87 D88 6 6 7 7 23 23 6 6 6 7 7 7 14 14 14 9 9 10 10 26 26 9 9 9 10 10 10 17 17 17 15 18 12 12 18 18 12 12 15 15 11 11 37 37 38 38 1 1 16 16 1 1 15 15 11 11 14 14 14 14 24 24 14 14 14 20 20 20 2 2 21 21 2 2 18 18 15 15 27 27 16 16 28 28 13 13 17 17 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 11 11 11 11 11 11 11 11 11 11 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 14 14 14 14 14 14 23 23 23 23 23 23 23 23 23 17 17 17 17 17 17 26 26 26 26 26 26 26 26 26 12 12 15 15 15 15 18 18 18 18 25 25 21 21 21 21 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 24 24 24 24 24 24 18 18 18 18 21 21 21 21 22 22 22 22 22 22 22 22 25 25 25 25 15 16 15 16 15 16 30 31 32 30 31 32 30 31 32 18 21 18 21 18 21 34 35 36 34 35 36 34 35 36 25 25 14 19 14 19 8 17 8 17 21 33 17 25 17 25 11 19 11 19 20 24 20 24 22 27 22 27 22 28 22 28 3 4 5 3 4 5 8 11 8 11 13 25 13 25 20 29 20 29 19 29 19 29 12 33 12 33 29.4646 -146.5891 156.6204 -19.4332 -86.3264 97.6199 -109.0245 9.7972 128.0977 118.2611 -122.9172 -4.6167 5.0517 123.8734 -117.8261 173.5148 -15.3321 -59.8536 111.2995 58.3065 -130.5404 -43.6221 76.6741 -164.7806 -171.6669 -51.3707 67.1746 70.0733 -169.6305 -51.0852 167.4442 -1.8495 -101.9729 78.5906 67.7258 -111.7108 -171.7177 7.5386 19.5069 -161.2368 -5.5106 177.8329 -2.7316 178.1017 -175.6269 5.2064 5.7027 -174.8901 -178.1559 1.2512 174.8262 -4.4656 -1.3942 179.314 179.0858 -1.3167 -0.3404 179.2571 0.6478 -178.9608 179.9522 0.3437 -163.6233 -45.8023 76.5726 17.0683 134.8893 -102.7358 -15.3585 165.4779 173.2402 -5.9235 9.6242 -171.1939 -179.6396 -0.4576 -0.4557 179.5644 179.9496 -0.0303 0.3048 -179.7153 179.923 -0.0971 -174.0574 2.4872 6.724 -176.7313 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 204 228 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 38 38 38 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= 17766 NPrTT= 90680 LenC2= 14993 LenP2D= 46072. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 4.79D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Using GEDIIS/GDIIS optimizer. local minimum Step number 26 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00078 0.00187 0.00440 0.01107 0.01269 0.01350 0.01483 0.01511 0.01672 0.01717 0.01795 0.01935 0.02032 0.02082 0.02095 0.02118 0.02142 0.02271 0.02297 0.02439 0.03069 0.03910 0.04834 0.05391 0.06617 0.06960 0.07103 0.07129 0.07336 0.07949 0.08600 0.09226 0.09741 0.10685 0.11328 0.12279 0.13955 0.14174 0.15383 0.15934 0.15994 0.15998 0.16004 0.16008 0.16032 0.16061 0.16086 0.16153 0.16403 0.17864 0.18992 0.19194 0.22135 0.23221 0.23453 0.23928 0.24526 0.24758 0.24858 0.24931 0.25055 0.25211 0.25321 0.26327 0.27262 0.28130 0.29592 0.30264 0.31753 0.32183 0.32805 0.32918 0.33468 0.33545 0.33585 0.33901 0.34010 0.34193 0.34457 0.34556 0.34657 0.35961 0.36820 0.37970 0.38532 0.39602 0.40905 0.41288 0.43642 0.44667 0.45521 0.46012 0.46302 0.47485 0.51017 0.54130 0.54563 0.55124 0.58129 0.61697 0.63583 0.74139 0.78305 0.86901 0.91872 0.94744 0.95948 1.52566 RFO step: Lambda=-3.47752519D-07. 1 2 3 0.00150069 0.00000297 0.00000000 0.00000285 0.00000018 0.00000018 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 R38 R39 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 A63 A64 A65 A66 A67 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 D84 D85 D86 D87 D88 3.08926 3.07703 3.76326 3.63738 3.13556 3.08078 3.55541 3.60086 2.70036 2.67021 2.65466 2.41017 2.59070 2.72379 2.72475 2.50852 2.57127 1.96836 1.92418 2.67419 2.67454 2.66901 2.68053 2.86581 2.71113 2.66414 2.65726 2.06708 2.65958 2.06659 2.76123 2.06684 2.07033 2.07925 2.07795 2.06861 2.07556 2.07715 2.07519 2.06264 1.84562 1.88631 1.80832 1.91521 1.94343 2.07530 1.83197 1.86606 1.94046 1.88832 1.84817 2.02866 2.17519 2.07931 2.05996 2.04723 2.10793 2.12780 2.06659 2.09665 2.08954 2.12612 2.05885 2.09803 2.08232 2.18164 2.01868 1.99262 2.12437 2.15319 2.09711 2.19308 1.99285 2.09347 2.06894 2.12076 2.10409 2.07895 2.10000 2.18217 2.09847 2.00254 2.09282 2.09654 2.09326 1.87499 1.83761 1.79200 1.96570 1.97659 1.99775 1.83250 1.83356 1.91687 1.88650 1.97903 2.00229 2.17689 2.00837 2.09765 1.85909 1.82412 1.83596 1.96246 1.98274 1.98241 0.18522 -2.69335 2.36630 -0.51228 -1.85949 1.54512 -2.31254 -0.21371 1.88239 1.69902 -2.48534 -0.38924 -0.29271 1.80612 -2.38097 3.03945 -0.26933 -0.97824 1.99616 1.06881 -2.23997 -0.87300 1.20766 -2.98280 -3.12764 -1.04698 1.04574 1.07381 -3.12872 -1.03599 3.06456 -0.06954 -2.29855 0.86366 0.83599 -2.28499 -3.04971 0.07489 0.09958 -3.05901 -0.02098 -3.13693 0.00795 -3.13008 -3.11123 0.03393 0.39513 -2.76753 -3.00838 0.11214 2.78357 -0.39489 -0.09154 3.01318 3.07788 -0.05687 -0.04345 3.10499 0.00323 3.12630 -3.10485 0.01821 -2.49271 -0.44884 1.73038 0.61322 2.65709 -1.44688 -0.18000 2.97968 3.13192 0.00841 0.10199 -3.04300 3.06077 -0.08422 -0.04535 3.13199 3.08918 -0.01666 0.06555 -3.11172 -3.05729 0.04863 -3.05055 0.06417 0.09426 -3.07420 0.00008 0.00012 -0.00015 -0.00005 -0.00003 -0.00008 0.00002 -0.00004 0.00004 -0.00017 0.00002 0.00004 0.00000 0.00005 0.00004 -0.00002 0.00000 -0.00004 0.00000 -0.00001 -0.00002 0.00002 -0.00001 0.00003 0.00003 -0.00004 0.00004 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00002 0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00003 0.00008 0.00003 -0.00002 -0.00007 0.00001 -0.00002 0.00001 0.00003 -0.00002 0.00000 -0.00004 -0.00003 0.00007 0.00002 0.00001 0.00001 -0.00002 -0.00003 0.00000 0.00003 -0.00002 0.00005 -0.00003 0.00001 -0.00001 -0.00001 0.00004 -0.00003 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00001 -0.00003 0.00000 0.00003 0.00000 -0.00001 0.00002 0.00002 -0.00001 -0.00001 -0.00003 0.00008 0.00004 -0.00003 -0.00001 -0.00003 0.00008 0.00004 -0.00009 0.00005 -0.00006 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00001 0.00005 -0.00001 -0.00001 -0.00004 0.00002 0.00001 0.00001 0.00000 -0.00002 -0.00003 0.00002 0.00001 0.00003 -0.00002 -0.00003 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00003 0.00003 0.00001 0.00003 0.00003 0.00002 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 0.00013 -0.00033 -0.00022 0.00002 -0.00001 0.00010 -0.00024 0.00021 -0.00020 0.00009 -0.00003 0.00011 -0.00007 -0.00007 -0.00001 0.00004 0.00001 -0.00001 -0.00004 0.00014 0.00010 -0.00007 -0.00006 -0.00002 -0.00010 -0.00010 -0.00001 0.00004 -0.00002 0.00004 0.00000 0.00002 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00003 -0.00019 -0.00030 0.00022 0.00035 -0.00018 0.00012 0.00013 -0.00001 -0.00008 0.00008 -0.00006 -0.00009 -0.00004 -0.00011 0.00015 -0.00001 -0.00007 -0.00006 0.00013 -0.00004 0.00001 -0.00008 0.00020 -0.00017 -0.00003 0.00008 -0.00015 0.00007 -0.00003 0.00014 0.00008 0.00008 -0.00014 0.00006 0.00007 -0.00013 0.00005 -0.00003 0.00006 -0.00004 0.00014 -0.00006 -0.00008 -0.00003 0.00006 -0.00003 0.00013 0.00004 -0.00009 -0.00010 -0.00008 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0.00357 0.00356 0.00322 0.00054 0.00016 -0.00002 0.00000 0.00034 0.00036 -0.00050 -0.00040 -0.00089 -0.00079 0.00009 0.00007 0.00021 0.00016 -0.00001 -0.00007 0.00022 0.00019 0.00019 0.00017 0.00007 0.00043 0.00012 0.00049 -0.00030 -0.00037 -0.00028 -0.00035 -0.00030 -0.00025 -0.00063 -0.00059 -0.00043 -0.00046 -0.00048 -0.00008 -0.00010 -0.00013 0.00045 0.00034 0.00052 0.00042 -0.00020 -0.00015 -0.00026 -0.00021 0.00011 0.00013 0.00018 0.00021 0.00018 0.00016 0.00014 0.00011 -0.00001 0.00000 -0.00006 -0.00004 -0.00004 0.00001 -0.00003 -0.00039 -0.00006 -0.00008 0.00010 -0.00022 0.00014 -0.00028 0.00009 0.00001 0.00007 0.00000 -0.00001 -0.00003 0.00002 -0.00005 -0.00001 -0.00004 0.00012 0.00012 -0.00006 0.00008 0.00004 -0.00008 -0.00006 -0.00001 0.00005 -0.00002 0.00004 0.00000 0.00003 -0.00001 0.00002 0.00001 0.00000 0.00002 0.00005 -0.00006 -0.00038 0.00037 0.00028 -0.00028 0.00007 0.00015 -0.00005 -0.00003 0.00009 -0.00012 -0.00006 -0.00007 -0.00012 0.00020 0.00004 -0.00001 -0.00002 0.00003 -0.00016 0.00006 -0.00002 0.00014 -0.00009 -0.00006 0.00006 -0.00013 0.00008 0.00009 0.00009 0.00000 0.00001 -0.00009 0.00009 0.00003 -0.00004 0.00000 -0.00006 0.00005 0.00001 0.00015 -0.00013 -0.00002 0.00003 0.00001 -0.00004 -0.00007 0.00046 0.00010 -0.00011 -0.00013 -0.00017 0.00005 -0.00008 -0.00002 0.00006 -0.00005 0.00003 0.00004 -0.00001 -0.00003 0.00004 0.00002 0.00022 -0.00002 0.00026 -0.00048 -0.00007 0.00045 -0.00018 0.00034 -0.00032 0.00020 -0.00054 -0.00046 -0.00041 -0.00053 -0.00046 -0.00041 -0.00074 -0.00067 -0.00062 -0.00003 0.00109 0.00018 0.00130 0.00004 0.00117 0.00542 0.00543 0.00499 0.00534 0.00535 0.00491 0.00533 0.00534 0.00490 0.00066 0.00007 -0.00099 -0.00098 -0.00043 -0.00042 -0.00012 0.00024 -0.00073 -0.00037 -0.00006 0.00009 -0.00010 -0.00037 -0.00012 -0.00039 0.00073 0.00071 0.00022 0.00021 -0.00051 -0.00016 0.00004 0.00039 -0.00027 -0.00028 -0.00026 -0.00027 -0.00024 -0.00014 -0.00056 -0.00046 -0.00013 -0.00011 -0.00004 0.00022 0.00024 0.00031 0.00096 0.00057 -0.00020 -0.00059 -0.00090 -0.00065 0.00034 0.00059 0.00006 0.00008 0.00007 0.00009 0.00019 0.00017 0.00008 0.00007 -0.00001 -0.00017 -0.00025 -0.00041 3.08922 3.07704 3.76323 3.63699 3.13550 3.08070 3.55551 3.60064 2.70050 2.66992 2.65475 2.41018 2.59077 2.72378 2.72474 2.50849 2.57130 1.96831 1.92417 2.67415 2.67466 2.66913 2.68047 2.86589 2.71117 2.66406 2.65720 2.06707 2.65963 2.06657 2.76127 2.06685 2.07036 2.07924 2.07797 2.06861 2.07556 2.07716 2.07524 2.06258 1.84524 1.88668 1.80859 1.91493 1.94350 2.07545 1.83192 1.86604 1.94055 1.88820 1.84811 2.02859 2.17507 2.07951 2.06000 2.04722 2.10791 2.12783 2.06643 2.09671 2.08953 2.12626 2.05877 2.09797 2.08238 2.18152 2.01876 1.99270 2.12446 2.15318 2.09712 2.19300 1.99293 2.09350 2.06891 2.12076 2.10403 2.07901 2.10001 2.18232 2.09834 2.00252 2.09285 2.09656 2.09322 1.87493 1.83807 1.79211 1.96558 1.97646 1.99758 1.83256 1.83349 1.91685 1.88657 1.97898 2.00232 2.17693 2.00836 2.09761 1.85914 1.82414 1.83618 1.96244 1.98300 1.98193 0.18516 -2.69290 2.36611 -0.51194 -1.85981 1.54532 -2.31307 -0.21418 1.88198 1.69849 -2.48580 -0.38964 -0.29345 1.80545 -2.38158 3.03942 -0.26824 -0.97807 1.99746 1.06885 -2.23880 -0.86758 1.21309 -2.97781 -3.12231 -1.04164 1.05065 1.07914 -3.12338 -1.03110 3.06522 -0.06947 -2.29954 0.86268 0.83555 -2.28541 -3.04983 0.07513 0.09885 -3.05937 -0.02104 -3.13684 0.00784 -3.13045 -3.11134 0.03355 0.39586 -2.76682 -3.00816 0.11235 2.78306 -0.39504 -0.09150 3.01358 3.07760 -0.05715 -0.04371 3.10472 0.00299 3.12616 -3.10541 0.01775 -2.49284 -0.44894 1.73035 0.61344 2.65733 -1.44657 -0.17904 2.98025 3.13172 0.00782 0.10108 -3.04365 3.06111 -0.08362 -0.04529 3.13206 3.08925 -0.01658 0.06574 -3.11155 -3.05721 0.04869 -3.05056 0.06400 0.09401 -3.07462 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000169 0.000031 0.009465 0.001501 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.144720e-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 R37 R38 R39 1 1 1 1 2 2 2 2 3 4 5 8 11 11 11 12 13 13 13 14 14 15 16 16 17 17 19 19 20 20 21 22 23 23 23 25 26 26 26 6 7 14 23 9 10 17 26 24 24 24 18 12 15 18 25 21 37 38 15 16 19 20 24 18 21 22 27 22 28 25 29 30 31 32 33 34 35 36 1.6348 1.6283 1.9914 1.9248 1.6593 1.6303 1.8814 1.9055 1.429 1.413 1.4048 1.2754 1.3709 1.4414 1.4419 1.3275 1.3607 1.0416 1.0182 1.4151 1.4153 1.4124 1.4185 1.5165 1.4347 1.4098 1.4062 1.0938 1.4074 1.0936 1.4612 1.0937 1.0956 1.1003 1.0996 1.0947 1.0983 1.0992 1.0981 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A63 A64 A65 A66 A67 6 6 6 7 7 14 9 9 9 10 10 17 12 12 15 11 21 21 37 1 1 15 11 11 14 14 14 20 2 2 18 8 8 11 15 15 22 16 16 22 13 13 17 19 19 20 1 1 1 30 30 31 3 3 3 4 4 5 12 12 21 2 2 2 34 34 35 1 1 1 1 1 1 2 2 2 2 2 2 11 11 11 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 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 26 26 26 7 14 23 14 23 23 10 17 26 17 26 26 15 18 18 25 37 38 38 15 16 16 14 19 19 20 24 24 18 21 21 11 17 17 22 27 27 22 28 28 17 25 25 20 29 29 30 31 32 31 32 32 4 5 16 5 16 16 21 33 33 34 35 36 35 36 36 118.1803 105.7461 108.0777 103.609 109.7333 111.3502 118.9058 104.9641 106.9174 111.1801 108.1928 105.8922 116.2334 124.6293 119.1359 118.0271 117.2977 120.7753 121.9141 118.4071 120.1294 119.722 121.8175 117.9636 120.2083 119.3081 124.999 115.662 114.1686 121.7174 123.3684 120.1558 125.6544 114.1818 119.9468 118.5416 121.5104 120.5552 119.1152 120.321 125.0292 120.2337 114.7368 119.91 120.1231 119.9352 107.4292 105.2874 102.6741 112.6261 113.2503 114.4625 104.9946 105.0554 109.8285 108.0888 113.3901 114.7225 124.7264 115.0711 120.1863 106.5181 104.5146 105.1927 112.4406 113.6026 113.5838 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 D84 D85 D86 D87 6 6 7 7 23 23 6 6 6 7 7 7 14 14 14 9 9 10 10 26 26 9 9 9 10 10 10 17 17 17 15 18 12 12 18 18 12 12 15 15 11 11 37 37 38 38 1 1 16 16 1 1 15 15 11 11 14 14 14 14 24 24 14 14 14 20 20 20 2 2 21 21 2 2 18 18 15 15 27 27 16 16 28 28 13 13 17 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 11 11 11 11 11 11 11 11 11 11 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 14 14 14 14 14 14 23 23 23 23 23 23 23 23 23 17 17 17 17 17 17 26 26 26 26 26 26 26 26 26 12 12 15 15 15 15 18 18 18 18 25 25 21 21 21 21 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 24 24 24 24 24 24 18 18 18 18 21 21 21 21 22 22 22 22 22 22 22 22 25 25 25 15 16 15 16 15 16 30 31 32 30 31 32 30 31 32 18 21 18 21 18 21 34 35 36 34 35 36 34 35 36 25 25 14 19 14 19 8 17 8 17 21 33 17 25 17 25 11 19 11 19 20 24 20 24 22 27 22 27 22 28 22 28 3 4 5 3 4 5 8 11 8 11 13 25 13 25 20 29 20 29 19 29 19 29 12 33 12 10.6125 -154.3176 135.5787 -29.3514 -106.541 88.5289 -132.4986 -12.2449 107.8529 97.3468 -142.3995 -22.3017 -16.7708 103.4829 -136.4193 174.1477 -15.4314 -56.0493 114.3715 61.2383 -128.3408 -50.0193 69.1938 -170.902 -179.2008 -59.9877 59.9165 61.5247 -179.2622 -59.358 175.5863 -3.9843 -131.697 49.4842 47.8985 -130.9203 -174.7353 4.2909 5.7056 -175.2682 -1.2021 -179.7329 0.4553 -179.3403 -178.2602 1.9443 22.6395 -158.5677 -172.3674 6.4254 159.487 -22.6254 -5.245 172.6426 176.3493 -3.2584 -2.4894 177.903 0.1853 179.1236 -177.895 1.0432 -142.8217 -25.7165 99.1435 35.1348 152.24 -82.9 -10.313 170.7233 179.4457 0.4819 5.8434 -174.3512 175.3692 -4.8253 -2.5984 179.4495 176.9973 -0.9548 3.7556 -178.2885 -175.1698 2.7861 -174.7837 3.6767 5.4006 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 399.28140959999985 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|37 H 1S|2S|38 H 1S|2S 0.74088 1.22760 0.97470 1.00617 1.14562 0.40456 1.80080 1.79914 1.80071 0.20700 0.20858 0.20773 0.76624 0.73839 0.76231 0.23843 0.44806 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1.00941 0.25874 0.43184 0.21875 1.17423 0.81358 0.73556 0.63900 0.92066 0.89845 0.83852 0.13397 0.08135 0.24278 1.17436 0.81384 0.76478 0.30282 0.79992 0.94502 0.82762 -0.16746 -0.27073 0.15191 1.17426 0.81382 0.75471 0.40917 0.89738 0.91483 0.82192 -0.11659 -0.16510 0.18079 1.17396 0.81395 0.72322 0.57451 0.91188 0.94344 0.89857 0.19066 0.19369 -0.05097 1.17442 0.81381 0.78931 0.15820 0.87896 0.79793 0.85779 0.07679 0.12112 0.06803 1.17438 0.81398 0.76084 0.54446 0.93225 0.92676 0.76347 0.11784 0.11102 0.21658 1.17436 0.81399 0.75438 0.58594 0.95137 0.91107 0.76445 0.17601 0.04201 0.20463 1.17446 0.81389 0.77385 0.34086 0.84437 0.77980 0.92842 -0.06028 0.09381 -0.13982 1.17439 0.81409 0.75877 0.52938 0.91118 0.95134 0.75643 -0.02673 0.12376 0.20629 1.17400 0.81414 0.71802 0.83055 0.97178 0.97936 0.86976 0.21800 0.23168 0.12347 1.17460 0.81373 0.81481 0.27853 0.80233 0.83797 0.74578 0.10349 0.10722 0.08046 1.17427 0.81416 0.75702 0.55217 0.84932 0.83462 0.94425 0.15203 0.22649 0.14154 1.17405 0.81425 0.72747 0.77705 0.98636 0.92523 0.89500 0.21341 0.15539 0.15243 0.51119 0.21717 0.51044 0.21008 0.51436 0.23456 0.49282 0.18789 0.47950 0.15245 0.49602 0.19572 0.50949 0.24116 0.49842 0.23141 0.49658 0.20463 0.48794 0.19229 0.44953 0.14219 0.49759 0.18475 -4.4160 8.2856 -0.5747 9.4065 -161.5458 -165.7098 -153.1952 5.7729 10.7339 -1.9166 -1.3956 -5.5595 6.9551 5.7729 10.7339 -1.9166 57.1086 102.8105 -31.4657 73.2532 122.0441 -43.5279 -52.0279 6.9764 3.2276 -21.1251 -8563.8495 -1852.0294 -1357.4089 -190.8273 -71.2872 -103.8647 144.1177 -37.1568 171.2153 -1764.2299 -1317.6596 -626.7076 163.1683 -16.3430 -69.5029 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 0 0 399.28140959999985 AuxInfo=1/0/N:23,26,22,20,19,25,16,21,15,14,17,18,24,3,4,5,13,12,11,8,6,7,9,10,1,2/E:(14,15,16)(21,22)(23,24)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,18.2,20.1,21.1,22.1,23.1,24.1/rA:38SSFFFO1O1O1O1O1NN2NC3C3C3C3C3C3C3C3C3CCC3CHHHHHHHHHHHH/rB:;;;;s1;s1;;s2;s2;;s11;;s1;s11s14;s14;s2;s8s11s17;s15;s16;s13s17;s19s20;s1;s3s4s5s16;s12s21;s2;s19;s20;s22;s23;s23;s23;s25;s26;s26;s26;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.040956 0.000000 4.712634 8.572250 0.000000 3.021951 7.029425 2.254635 0.000000 3.834642 8.601437 2.249048 2.280933 0.000000 1.634767 4.331678 6.212536 4.647594 5.270043 0.000000 1.628295 6.602161 4.469653 2.861733 2.902826 2.799633 0.000000 3.154579 3.035330 5.645882 4.451980 5.976398 3.312698 4.720550 0.000000 6.438267 1.659269 10.176515 8.640275 10.113189 5.447835 7.955267 4.599350 0.000000 4.406486 1.630279 8.140048 6.299300 7.983054 3.921409 5.802871 3.229110 2.833035 0.000000 3.218342 4.116874 6.041265 5.246053 5.909768 2.743275 4.599018 2.356542 5.225588 4.628736 0.000000 4.155631 4.687480 7.126539 6.431987 6.788283 3.265400 5.368103 3.627012 5.426480 5.385868 1.370938 0.000000 6.092879 3.219785 10.007537 8.733993 9.655474 4.717407 7.502197 4.865854 2.693403 4.344035 4.160124 3.681213 0.000000 1.991429 5.589676 3.680701 2.943546 3.456073 2.899171 2.853608 2.903106 7.028661 5.443228 2.496165 3.567734 6.425813 0.000000 2.941037 5.266451 4.756140 4.311248 4.708918 3.136315 4.019536 2.791197 6.538089 5.528597 1.441366 2.388290 5.594315 1.415122 0.000000 2.966207 6.883646 2.410796 2.449046 2.460732 4.164085 3.184802 4.020844 8.374100 6.663623 3.777627 4.764016 7.817051 1.415308 2.447783 0.000000 4.242281 1.881442 7.774328 6.508057 7.695584 3.337124 5.827330 2.412072 2.811617 2.900699 2.414957 2.815893 2.457860 4.398077 3.747317 5.760802 0.000000 3.272775 2.794346 6.363350 5.235496 6.408220 2.838043 4.871086 1.275407 4.105066 3.339476 1.441873 2.490997 3.770694 3.057846 2.486017 4.374413 1.434670 0.000000 4.240591 6.394756 4.927788 5.106137 5.124788 4.453771 5.071239 3.925231 7.568910 6.834423 2.445715 2.901268 6.405786 2.451253 1.412378 2.830796 4.777769 3.615566 0.000000 4.260838 7.768423 2.733416 3.673808 3.201396 5.230400 4.450749 4.861352 9.189451 7.772648 4.251557 5.032211 8.407672 2.445529 2.813541 1.418476 6.466380 5.088263 2.435500 0.000000 4.972957 2.883803 8.686414 7.514768 8.405412 3.727162 6.430689 3.691035 3.100098 3.945662 2.804143 2.471243 1.360660 5.108153 4.242074 6.485732 1.409802 2.504149 5.083702 7.054957 0.000000 4.762791 7.569690 4.093656 4.853164 4.497989 5.339770 5.237727 4.840084 8.844892 7.855394 3.739853 4.264783 7.792357 2.826840 2.440273 2.454095 6.063183 4.793945 1.406160 1.407390 6.460124 0.000000 1.924820 4.456893 5.094422 3.007036 4.734452 2.886215 2.910797 2.917214 5.989752 3.422249 4.218034 5.363868 6.473589 3.234465 4.166510 4.022109 4.393913 3.579045 5.494217 5.383148 5.486274 6.001559 0.000000 3.368873 7.652431 1.428968 1.413013 1.404784 4.880117 3.057212 4.856881 9.220416 7.144798 5.085465 6.138304 8.940518 2.600971 3.873292 1.516520 6.802401 5.441316 4.341725 2.484968 7.649203 3.799532 4.014356 0.000000 4.885966 4.196693 8.305681 7.406144 7.924836 3.672051 6.181531 4.086605 4.560085 5.097644 2.313408 1.327450 2.447170 4.679644 3.604460 5.968222 2.417971 2.815290 4.190473 6.330932 1.461180 5.573500 5.863108 7.274033 0.000000 5.938844 1.905494 8.506260 7.220613 9.020870 5.643485 7.520825 3.151255 2.867780 2.868536 4.796257 5.582208 4.627695 6.049804 5.716100 7.142768 3.022272 3.421579 6.647684 7.890278 4.172633 7.693221 5.080121 7.865095 5.309807 0.000000 5.066694 6.498351 5.978863 6.166846 6.198888 4.990567 5.995624 4.374732 7.490206 7.171959 2.630236 2.658107 6.099701 3.431392 2.160473 3.924219 4.774351 3.843316 1.093850 3.436656 4.854856 2.186689 6.294959 5.434885 3.831155 6.735656 0.000000 5.113469 8.774758 2.390813 3.956473 3.158326 6.207922 5.063608 5.814041 10.229313 8.718289 5.342419 6.108058 9.500111 3.432400 3.905991 2.172000 7.531883 6.137554 3.427669 1.093594 8.146368 2.175020 6.132037 2.639689 7.413781 8.804861 4.345674 0.000000 5.845949 8.475219 4.724061 5.798455 5.256740 6.365474 6.250931 5.800590 9.687180 8.861964 4.615655 4.957305 8.519169 3.920270 3.432818 3.443362 6.919909 5.712459 2.171912 2.171006 7.219488 1.093727 7.088001 4.655936 6.236500 8.513299 2.526846 2.505700 0.000000 2.483643 4.747334 4.432767 2.501975 4.548414 3.649869 3.421526 2.705205 6.373648 3.901585 4.333650 5.617057 6.968026 3.112652 4.084981 3.670052 4.682620 3.674599 5.283689 4.963566 5.895017 5.653675 1.095571 3.581908 6.234425 4.958178 6.126839 5.634178 6.705341 0.000000 2.456089 3.451126 6.058490 4.061031 5.752042 2.779964 3.700920 2.616327 4.941685 2.327392 4.055455 5.118362 5.635346 3.758700 4.375271 4.778660 3.647619 3.139272 5.755529 6.063206 4.772208 6.478453 1.100293 4.993051 5.381905 4.251697 6.408540 6.905861 7.556287 1.827137 0.000000 2.417192 5.295495 5.343568 3.105047 4.711015 3.425660 2.798815 4.016249 6.743518 4.045159 5.183930 6.253492 7.274949 3.978986 5.054390 4.571083 5.354055 4.627076 6.357987 5.982723 6.368595 6.748482 1.099602 4.248016 6.736771 5.999073 7.210784 6.627063 7.831887 1.833167 1.849807 0.000000 5.766081 5.098237 9.157605 8.341659 8.669761 4.466376 6.932416 5.178241 5.198046 6.032017 3.283142 2.047410 2.707302 5.552144 4.434620 6.778332 3.423509 3.908817 4.814256 7.025783 2.223021 6.160192 6.865378 8.117734 1.094660 6.252030 4.301133 8.083988 6.704597 7.281356 6.391785 7.689411 0.000000 6.600095 2.455066 9.043234 7.946101 9.628552 6.187526 8.215467 3.666570 2.962099 3.768859 4.923242 5.531879 4.440649 6.483126 5.923209 7.579167 3.167865 3.703287 6.680738 8.165270 4.078383 7.787521 5.966448 8.448557 5.163930 1.098341 6.595586 9.094421 8.509999 5.821135 5.168021 6.938430 6.012092 0.000000 6.615816 2.426719 9.178509 7.775975 9.702977 6.361186 8.141450 4.031489 3.090016 3.019657 5.814709 6.608260 5.314730 6.914520 6.706689 7.973357 3.940400 4.403686 7.687508 8.797295 5.041702 8.691117 5.506674 8.559042 6.274666 1.099179 7.817286 9.678681 9.531572 5.401834 4.633311 6.305422 7.191808 1.826538 0.000000 5.330189 2.435895 7.485490 6.283195 8.134305 5.310609 6.876877 2.409689 3.758603 3.029629 4.382178 5.377471 5.168809 5.281108 5.071432 6.262048 3.127070 3.034231 5.992653 7.010280 4.444011 6.915784 4.423103 6.924059 5.371897 1.098145 6.205342 7.875404 7.751510 4.119550 3.767704 5.387867 6.394217 1.837968 1.838472 0.000000 6.425454 2.737911 10.384767 8.981333 10.102828 5.125248 7.876148 5.000094 1.786864 3.892329 4.770498 4.520560 1.041609 6.909443 6.197061 8.308596 2.657456 4.084166 7.102326 8.994007 2.058230 8.468101 6.506155 9.335427 3.378367 4.163507 6.864091 10.078349 9.238996 6.999100 5.558559 7.276140 3.741480 4.026244 4.679512 4.871609 0.000000 6.731671 4.233559 10.670077 9.464545 10.210652 5.264087 8.045961 5.743698 3.577455 5.298017 4.720429 3.968398 1.018231 7.027703 6.120143 8.399563 3.370141 4.577329 6.811927 8.908335 2.075090 8.204062 7.295239 9.576793 2.646187 5.618508 6.404744 9.999400 8.862306 7.830023 6.501995 8.060970 2.474355 5.358248 6.300386 6.159874 1.800864 0.000000 0.3436428 0.1192499 0.1061917 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= 285 285 285 285 285 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 17766 NPrTT= 90680 LenC2= 14784 LenP2D= 44992. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 5.30D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 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= 286 286 287 287 287 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -2135.37618081189 -2134.79279717951 0.583383632375 -2135.97802562099 -1.185228441474 -2136.06163564902 -0.083610028028 -2136.32417659968 -0.262540950664 -2136.38389484678 -0.059718247103 -2136.39174204506 -0.007847198280 -2136.39351554069 -0.001773495629 -2136.39382795508 -0.000312414391 -2136.39383716621 -0.000009211128 -2136.39385402207 -0.000016855860 -2136.39385726942 -0.000003247350 -2136.39385534809 0.000001921325 -2136.39385870172 -0.000003353629 -2136.39385880004 -0.000000098319 -2136.39385880692 -0.000000006875 -2136.39385880724 -0.000000000327 -2136.39385880730 -0.000000000058 -2136.39385880739 -0.000000000084 -2136.39385880728 0.000000000111 -2136.39385881 20 2.132479185655e+03 -1.122262781095e+04 3.861571023963e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 292226 IEndB= 292226 NGot= 402653184 MDV= 402467899 LenX= 402467899 LenY= 402377458 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.73740460e+00 3.25979412e+00 -2.26113654e-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 36 37 38 16 16 9 9 9 8 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.023367500 0.053545653 0.084897542 0.003184242 0.096672604 0.011894821 0.050198232 0.041243086 0.030183968 -0.029613403 -0.029709950 0.062548497 0.034905712 -0.018991157 -0.060883781 -0.126363224 -0.003530249 -0.134899632 0.123175580 -0.111968465 -0.033555321 0.017131663 0.005883907 0.073707713 -0.136486486 -0.036247104 -0.069626601 0.099865497 -0.137063758 0.068080070 -0.001190686 -0.007594970 0.006599095 0.008913989 0.009421673 -0.015109271 -0.018208602 -0.012259822 -0.000731594 0.013170712 0.047833125 0.007038105 -0.026071953 0.008553079 -0.002434612 0.012809488 -0.007229722 0.005349371 0.036735979 0.035790926 -0.038796761 0.007204764 0.007075851 -0.061059885 -0.004284440 -0.001232056 -0.002810433 0.007619282 0.005112816 0.000610866 -0.001235862 0.004820343 -0.014120130 0.006533472 0.009042167 0.000067601 -0.050618790 -0.024788495 0.082804711 -0.017107895 0.021090949 -0.010381052 -0.016245521 -0.009474807 0.003235868 -0.013045710 0.055460274 0.065719180 -0.002514110 -0.000723195 -0.000026299 0.000819743 -0.003596200 0.001668771 0.000723517 0.001163474 0.000180233 0.005943138 0.004047152 -0.007527176 0.008463356 0.005819065 -0.011156052 0.010918513 0.000690216 -0.008116114 0.000960230 -0.000520547 0.002054115 -0.001656640 -0.002243378 -0.010101487 -0.000745904 -0.010950065 -0.005984606 0.001725860 -0.006950270 -0.008427955 0.014513611 0.008337117 0.000240444 0.003240146 0.003470730 -0.011132210 0.137063758 0.041492683 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2136.58722595448 -2136.58723913335 -0.000013178877 -2136.58723849098 0.000000642371 -2136.58723919981 -0.000000708830 -2136.58723923449 -0.000000034676 -2136.58723923880 -0.000000004306 -2136.58723924116 -0.000000002365 -2136.58723924127 -0.000000000106 -2136.58723924128 -0.000000000016 -2136.58723924126 0.000000000027 -2136.58723924 10 2.128639321602e+03 -1.097812560503e+04 3.742400967426e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 292226 IEndB= 292226 NGot= 402653184 MDV= 402467899 LenX= 402467899 LenY= 402377458 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. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.313864 -88.293111 -24.313946 -24.306949 -24.305097 -18.774911 -18.774744 -18.770000 -18.759394 -18.757950 -14.121913 -14.092443 -14.057069 -10.164886 -10.046689 -10.026079 -10.001173 -9.987231 -9.986109 -9.978834 -9.974773 -9.959123 -9.955230 -9.955041 -9.951735 -9.936634 -7.905259 -7.884600 -5.924863 -5.923596 -5.922377 -5.904345 -5.902745 -5.901748 -1.195706 -1.121661 -1.113212 -1.015877 -0.981595 -0.966545 -0.963981 -0.902625 -0.884496 -0.873111 -0.850364 -0.813759 -0.775407 -0.749890 -0.731285 -0.728152 -0.703032 -0.668275 -0.661984 -0.639750 -0.619990 -0.611010 -0.585859 -0.576530 -0.560689 -0.541360 -0.525163 -0.520808 -0.511844 -0.499706 -0.479780 -0.477554 -0.472413 -0.462986 -0.451469 -0.446239 -0.441540 -0.433735 -0.427947 -0.420252 -0.417098 -0.409056 -0.398428 -0.396333 -0.393998 -0.393173 -0.387806 -0.384728 -0.381124 -0.374545 -0.371398 -0.366334 -0.362309 -0.358837 -0.353265 -0.347865 -0.346599 -0.297929 -0.287686 -0.277302 -0.267011 -0.258045 -0.254395 -0.252925 -0.247610 -0.245132 -0.240877 -0.238676 -0.233711 -0.231296 -0.227821 -0.126558 -0.107615 -0.099077 -0.087056 -0.079439 -0.065936 -0.046469 -0.037331 -0.029429 -0.011351 -0.004890 0.003192 0.015829 0.028776 0.035463 0.040127 0.051746 0.073559 0.086005 0.090629 0.099195 0.101737 0.107354 0.114360 0.122942 0.127946 0.135137 0.137269 0.152959 0.156573 0.160440 0.170412 0.184121 0.187632 0.189836 0.192824 0.204105 0.206937 0.218368 0.228693 0.229412 0.234837 0.240739 0.247100 0.253592 0.256960 0.260614 0.262247 0.277770 0.279006 0.291009 0.292692 0.302752 0.313205 0.323465 0.327505 0.333700 0.340972 0.345041 0.347476 0.358868 0.362803 0.367214 0.371232 0.379286 0.385953 0.395674 0.403069 0.414788 0.421650 0.425369 0.442251 0.450333 0.459124 0.463180 0.472713 0.477042 0.488183 0.491187 0.497624 0.510939 0.531351 0.541211 0.552757 0.555524 0.578745 0.583486 0.587638 0.606736 0.611065 0.628954 0.640354 0.649271 0.653921 0.664560 0.670717 0.681959 0.696393 0.698709 0.716400 0.725194 0.730487 0.745894 0.755224 0.773094 0.782007 0.792633 0.803866 0.807496 0.823340 0.827813 0.843912 0.856994 0.860830 0.868410 0.889685 0.895592 0.900345 0.913066 0.920834 0.923862 0.935575 0.946418 0.951148 0.967142 0.985002 0.993282 0.996617 1.012400 1.024124 1.029213 1.038508 1.055154 1.069806 1.083269 1.090152 1.107096 1.112703 1.126402 1.138119 1.148745 1.161547 1.169803 1.179880 1.196455 1.228718 1.236757 1.260485 1.295198 1.365690 1.403558 1.422170 1.431721 1.470921 1.492665 1.516248 1.583579 1.798229 1.824609 1.876145 2.190524 5.053041 5.085311 5.089669 5.110460 5.136270 5.144724 7.369452 7.419726 22.210709 22.306931 22.388550 22.501922 22.520357 22.542367 22.547993 22.550517 22.558156 22.618191 22.676597 22.689412 22.755180 31.434471 31.460967 31.486675 41.408763 41.417391 41.436309 41.469911 41.585689 52.917603 52.936417 53.058663 191.613695 191.665655 121.098250 121.098104 37.166297 37.166791 37.166419 29.119447 29.119236 29.116547 29.118782 29.118833 22.044556 22.046639 22.045238 15.965165 15.955851 15.956057 15.955000 15.953396 15.953316 15.953221 15.951573 15.953659 15.954118 15.953888 15.955163 15.953205 18.406919 18.406753 17.470108 17.474637 17.476269 17.469098 17.475347 17.475957 3.291679 3.860944 3.883408 2.061801 2.532862 2.555564 2.571897 2.021390 2.732109 2.846353 1.743382 1.865363 1.959096 1.800590 1.876427 1.891991 1.895136 1.750094 2.111654 1.876101 1.995143 2.091417 2.064148 2.143394 1.538635 1.875327 2.480738 2.634433 1.694221 1.855462 1.588777 1.633392 1.617966 1.649970 1.515146 1.653556 1.587782 1.509587 1.701178 1.785728 1.722000 1.560260 1.866381 2.752994 2.228402 2.835420 1.764273 1.947291 1.824277 1.694853 2.071346 1.803652 2.925188 2.710172 1.830289 2.353723 3.436652 1.977339 1.474003 1.441053 2.126059 2.223988 2.103290 2.099549 2.250053 2.075141 2.129888 2.102138 2.227840 2.242418 2.282051 1.915538 2.163929 2.137213 2.837015 2.373862 1.975628 2.668225 2.911021 2.504946 2.765715 2.545934 2.656215 3.159673 2.329966 1.973746 3.944345 2.297156 2.339993 1.548361 1.908407 2.031218 1.684422 1.766281 1.558829 1.545616 1.167611 1.675270 1.280025 1.983754 2.086602 1.678446 2.017570 1.731087 1.537823 1.315106 1.374158 1.326865 2.074210 1.373477 1.517522 1.544494 1.425072 1.638329 1.855152 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0.50147 0.23421 0.50051 0.21216 0.49492 0.19182 0.45308 0.15206 0.49112 0.18674 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 37 38 S S F F F O O O O O N N N C C C C C C C C C C C C C H H H H H H H H H H H H 0.898543 0.923269 -0.169188 -0.162093 -0.129106 -0.547538 -0.522025 -0.283007 -0.591642 -0.524928 -0.336228 0.080516 -0.639208 -0.384844 0.606950 0.345066 -0.351725 0.314701 -0.359209 -0.334765 0.453876 -0.209717 -0.730763 0.267852 -0.435511 -0.717726 0.274719 0.277023 0.249018 0.286783 0.337325 0.277328 0.254322 0.264327 0.287338 0.313266 0.394863 0.322141 0.00000 -1.74842279e+00 3.42963357e+00 -3.59058554e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.4440 8.7173 -0.9126 9.8272 -167.2056 -165.6843 -152.2986 -0.6289 8.9392 -9.4285 -5.4761 -3.9548 9.4309 -0.6289 8.9392 -9.4285 94.3199 88.4344 -42.8435 82.9821 136.3347 -70.7341 -64.3080 20.3186 -3.4650 -14.9696 -9063.0727 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-0.000016796 0.000037326 0.000016485 0.000020477 0.000005286 -0.000012104 0.000060188 0.000009204 -0.000020694 -0.000001242 0.000060472 0.000028374 -0.000115127 -0.000018713 -0.000252437 0.000109282 0.000027143 0.000019784 -0.000024406 0.000022511 -0.000025976 -0.000114890 0.000016860 0.000001369 -0.000009982 -0.000011734 -0.000002012 0.000027366 -0.000003883 0.000008784 0.000004633 0.000007189 0.000017821 0.000007855 -0.000020476 -0.000007398 0.000049652 -0.000008003 -0.000013721 0.000024030 -0.000007156 -0.000000621 0.000001940 -0.000032921 -0.000011089 0.000018050 0.000027989 -0.000016445 0.000031103 -0.000009647 0.000015864 0.000023339 0.000021419 0.000004464 -0.000042104 -0.000015793 -0.000008220 -0.000000774 399.28140959999985 AuxInfo=1/0/N:23,26,22,20,19,25,16,21,15,14,17,18,24,3,4,5,13,12,11,8,6,7,9,10,1,2/E:(14,15,16)(21,22)(23,24)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,18.2,20.1,21.1,22.1,23.1,24.1/rA:38SSFFFO1O1O1O1O1NN2NC3C3C3C3C3C3C3C3C3CCC3CHHHHHHHHHHHH/rB:;;;;s1;s1;;s2;s2;;s11;;s1;s11s14;s14;s2;s8s11s17;s15;s16;s13s17;s19s20;s1;s3s4s5s16;s12s21;s2;s19;s20;s22;s23;s23;s23;s25;s26;s26;s26;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000180050 EM64L-G09RevD.01 6-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C13H12F3N3O5S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 399.28140959999985 0 1 AuxInfo=1/0/N:23,26,22,20,19,25,16,21,15,14,17,18,24,3,4,5,13,12,11,8,6,7,9,10,1,2/E:(14,15,16)(21,22)(23,24)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,18.2,20.1,21.1,22.1,23.1,24.1/rA:38SSFFFO1O1O1O1O1NN2NC3C3C3C3C3C3C3C3C3CCC3CHHHHHHHHHHHH/rB:;;;;s1;s1;;s2;s2;;s11;;s1;s11s14;s14;s2;s8s11s17;s15;s16;s13s17;s19s20;s1;s3s4s5s16;s12s21;s2;s19;s20;s22;s23;s23;s23;s25;s26;s26;s26;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3648.inp" -scrdir="/scratch/" chk=000180050-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000180050 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 32 32 19 19 19 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 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 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 1 1 1 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000233 0.000080 0.047196 0.016220 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.197157e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2970.4981877375 300 696 300 105 105 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 38 38 38 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 0 0 399.28140959999985 AuxInfo=1/0/N:23,26,22,20,19,25,16,21,15,14,17,18,24,3,4,5,13,12,11,8,6,7,9,10,1,2/E:(14,15,16)(21,22)(23,24)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,18.2,20.1,21.1,22.1,23.1,24.1/rA:38SSFFFO1O1O1O1O1NN2NC3C3C3C3C3C3C3C3C3CCC3CHHHHHHHHHHHH/rB:;;;;s1;s1;;s2;s2;;s11;;s1;s11s14;s14;s2;s8s11s17;s15;s16;s13s17;s19s20;s1;s3s4s5s16;s12s21;s2;s19;s20;s22;s23;s23;s23;s25;s26;s26;s26;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.040955 0.000000 4.712635 8.572250 0.000000 3.021950 7.029425 2.254635 0.000000 3.834642 8.601437 2.249048 2.280933 0.000000 1.634767 4.331678 6.212536 4.647594 5.270043 0.000000 1.628295 6.602161 4.469653 2.861733 2.902826 2.799633 0.000000 3.154579 3.035330 5.645882 4.451979 5.976398 3.312698 4.720550 0.000000 6.438267 1.659269 10.176515 8.640275 10.113189 5.447835 7.955267 4.599350 0.000000 4.406485 1.630279 8.140048 6.299300 7.983053 3.921409 5.802871 3.229110 2.833035 0.000000 3.218342 4.116874 6.041265 5.246052 5.909767 2.743275 4.599018 2.356542 5.225588 4.628736 0.000000 4.155630 4.687479 7.126539 6.431986 6.788283 3.265400 5.368103 3.627012 5.426479 5.385867 1.370938 0.000000 6.092878 3.219784 10.007537 8.733992 9.655473 4.717406 7.502196 4.865854 2.693403 4.344034 4.160124 3.681212 0.000000 1.991429 5.589676 3.680702 2.943546 3.456073 2.899170 2.853608 2.903106 7.028661 5.443227 2.496164 3.567734 6.425812 0.000000 2.941038 5.266450 4.756141 4.311248 4.708918 3.136316 4.019537 2.791197 6.538089 5.528596 1.441366 2.388290 5.594314 1.415122 0.000000 2.966208 6.883645 2.410797 2.449046 2.460733 4.164085 3.184802 4.020844 8.374100 6.663622 3.777626 4.764016 7.817050 1.415308 2.447784 0.000000 4.242280 1.881442 7.774329 6.508057 7.695584 3.337124 5.827330 2.412072 2.811617 2.900698 2.414957 2.815892 2.457860 4.398076 3.747317 5.760802 0.000000 3.272775 2.794346 6.363350 5.235495 6.408220 2.838044 4.871086 1.275407 4.105066 3.339476 1.441873 2.490997 3.770694 3.057846 2.486017 4.374412 1.434670 0.000000 4.240590 6.394755 4.927789 5.106137 5.124787 4.453771 5.071238 3.925230 7.568910 6.834422 2.445715 2.901268 6.405786 2.451253 1.412378 2.830795 4.777769 3.615566 0.000000 4.260839 7.768423 2.733417 3.673808 3.201396 5.230400 4.450750 4.861352 9.189451 7.772648 4.251557 5.032211 8.407671 2.445530 2.813541 1.418476 6.466380 5.088263 2.435500 0.000000 4.972957 2.883803 8.686415 7.514768 8.405412 3.727162 6.430689 3.691036 3.100098 3.945662 2.804143 2.471242 1.360659 5.108153 4.242074 6.485733 1.409802 2.504150 5.083702 7.054957 0.000000 4.762791 7.569690 4.093656 4.853163 4.497988 5.339770 5.237727 4.840083 8.844893 7.855394 3.739854 4.264784 7.792357 2.826840 2.440274 2.454094 6.063183 4.793945 1.406160 1.407389 6.460124 0.000000 1.924821 4.456893 5.094421 3.007035 4.734452 2.886215 2.910797 2.917214 5.989752 3.422249 4.218034 5.363868 6.473589 3.234465 4.166510 4.022109 4.393913 3.579045 5.494216 5.383148 5.486275 6.001558 0.000000 3.368874 7.652431 1.428968 1.413013 1.404783 4.880117 3.057212 4.856881 9.220416 7.144798 5.085465 6.138304 8.940518 2.600972 3.873292 1.516520 6.802401 5.441316 4.341725 2.484968 7.649204 3.799532 4.014356 0.000000 4.885966 4.196692 8.305681 7.406143 7.924836 3.672050 6.181530 4.086605 4.560085 5.097644 2.313407 1.327450 2.447170 4.679643 3.604460 5.968221 2.417971 2.815290 4.190472 6.330931 1.461180 5.573500 5.863107 7.274033 0.000000 5.938844 1.905494 8.506260 7.220612 9.020870 5.643485 7.520824 3.151255 2.867780 2.868536 4.796257 5.582207 4.627695 6.049803 5.716100 7.142768 3.022272 3.421578 6.647684 7.890278 4.172633 7.693222 5.080121 7.865096 5.309807 0.000000 5.066694 6.498351 5.978864 6.166846 6.198888 4.990568 5.995624 4.374732 7.490207 7.171960 2.630236 2.658108 6.099701 3.431393 2.160474 3.924218 4.774352 3.843316 1.093850 3.436656 4.854857 2.186689 6.294960 5.434886 3.831155 6.735656 0.000000 5.113469 8.774758 2.390814 3.956474 3.158326 6.207922 5.063608 5.814041 10.229313 8.718288 5.342418 6.108057 9.500110 3.432401 3.905991 2.172000 7.531883 6.137553 3.427668 1.093593 8.146368 2.175019 6.132037 2.639689 7.413780 8.804861 4.345673 0.000000 5.845949 8.475219 4.724062 5.798455 5.256740 6.365474 6.250931 5.800589 9.687180 8.861964 4.615655 4.957306 8.519169 3.920270 3.432818 3.443362 6.919909 5.712459 2.171912 2.171006 7.219489 1.093727 7.088001 4.655936 6.236500 8.513299 2.526846 2.505700 0.000000 2.483643 4.747334 4.432767 2.501975 4.548414 3.649869 3.421526 2.705205 6.373648 3.901585 4.333650 5.617056 6.968025 3.112653 4.084981 3.670053 4.682619 3.674598 5.283689 4.963566 5.895017 5.653675 1.095571 3.581909 6.234425 4.958178 6.126840 5.634178 6.705341 0.000000 2.456089 3.451126 6.058490 4.061032 5.752043 2.779964 3.700920 2.616327 4.941685 2.327392 4.055455 5.118361 5.635345 3.758701 4.375272 4.778661 3.647618 3.139272 5.755529 6.063206 4.772208 6.478453 1.100293 4.993052 5.381905 4.251697 6.408541 6.905861 7.556288 1.827137 0.000000 2.417192 5.295495 5.343567 3.105046 4.711014 3.425659 2.798815 4.016249 6.743518 4.045159 5.183930 6.253491 7.274948 3.978985 5.054390 4.571083 5.354054 4.627076 6.357986 5.982722 6.368595 6.748482 1.099602 4.248016 6.736770 5.999073 7.210784 6.627063 7.831887 1.833166 1.849807 0.000000 5.766080 5.098236 9.157605 8.341658 8.669761 4.466376 6.932416 5.178240 5.198046 6.032017 3.283142 2.047410 2.707302 5.552143 4.434620 6.778332 3.423509 3.908818 4.814255 7.025783 2.223021 6.160192 6.865378 8.117733 1.094660 6.252029 4.301133 8.083987 6.704597 7.281356 6.391784 7.689411 0.000000 6.600095 2.455066 9.043235 7.946101 9.628551 6.187526 8.215466 3.666571 2.962099 3.768859 4.923243 5.531878 4.440649 6.483126 5.923208 7.579167 3.167865 3.703286 6.680738 8.165270 4.078383 7.787522 5.966449 8.448558 5.163929 1.098342 6.595586 9.094421 8.510000 5.821135 5.168021 6.938430 6.012092 0.000000 6.615816 2.426719 9.178509 7.775975 9.702977 6.361186 8.141449 4.031489 3.090015 3.019657 5.814709 6.608260 5.314730 6.914520 6.706689 7.973357 3.940400 4.403686 7.687508 8.797295 5.041702 8.691117 5.506674 8.559042 6.274666 1.099179 7.817287 9.678681 9.531572 5.401834 4.633311 6.305422 7.191807 1.826539 0.000000 5.330189 2.435895 7.485491 6.283195 8.134305 5.310610 6.876877 2.409690 3.758602 3.029629 4.382179 5.377471 5.168809 5.281108 5.071432 6.262049 3.127070 3.034231 5.992653 7.010280 4.444011 6.915784 4.423103 6.924060 5.371897 1.098145 6.205343 7.875404 7.751510 4.119550 3.767704 5.387867 6.394217 1.837968 1.838472 0.000000 6.425454 2.737911 10.384767 8.981332 10.102828 5.125247 7.876148 5.000094 1.786864 3.892329 4.770498 4.520560 1.041609 6.909443 6.197061 8.308596 2.657456 4.084166 7.102326 8.994006 2.058229 8.468101 6.506155 9.335427 3.378367 4.163507 6.864092 10.078349 9.238996 6.999100 5.558558 7.276140 3.741480 4.026244 4.679512 4.871609 0.000000 6.731671 4.233559 10.670078 9.464544 10.210652 5.264087 8.045961 5.743699 3.577455 5.298017 4.720430 3.968398 1.018232 7.027703 6.120143 8.399563 3.370141 4.577330 6.811927 8.908335 2.075090 8.204063 7.295239 9.576794 2.646188 5.618508 6.404745 9.999400 8.862307 7.830023 6.501995 8.060969 2.474356 5.358248 6.300386 6.159874 1.800863 0.000000 C13H12F3N3O5S2 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 0 0 399.28140959999985 AuxInfo=1/0/N:23,26,22,20,19,25,16,21,15,14,17,18,24,3,4,5,13,12,11,8,6,7,9,10,1,2/E:(14,15,16)(21,22)(23,24)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,18.2,20.1,21.1,22.1,23.1,24.1/rA:38SSFFFO1O1O1O1O1NN2NC3C3C3C3C3C3C3C3C3CCC3CHHHHHHHHHHHH/rB:;;;;s1;s1;;s2;s2;;s11;;s1;s11s14;s14;s2;s8s11s17;s15;s16;s13s17;s19s20;s1;s3s4s5s16;s12s21;s2;s19;s20;s22;s23;s23;s23;s25;s26;s26;s26;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3436429 0.1192499 0.1061917 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= 17766 NPrTT= 90680 LenC2= 14784 LenP2D= 44992. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 5.30D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 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= 286 286 286 286 286 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -2135.44572143621 -2132.87951874825 2.566202687958 -2134.84801118278 -1.968492434533 -2132.65948687342 2.188524309357 -2136.50891792098 -3.849431047557 -2136.44314698762 0.065770933364 -2136.49358180361 -0.050434815992 -2136.58233306956 -0.088751265946 -2136.58629461670 -0.003961547147 -2136.58687589215 -0.000581275450 -2136.58699494017 -0.000119048013 -2136.58705415753 -0.000059217367 -2136.58707300842 -0.000018850883 -2136.58707491533 -0.000001906915 -2136.58723789832 -0.000162982992 -2136.58724088628 -0.000002987959 -2136.58723572104 0.000005165244 -2136.58724187557 -0.000006154536 -2136.58724213226 -0.000000256689 -2136.58724214398 -0.000000011718 -2136.58724214450 -0.000000000522 -2136.58724214480 -0.000000000296 -2136.58724214479 0.000000000015 -2136.58724214480 -0.000000000018 -2136.58724214 24 2.128639269867e+03 -1.097812600322e+04 3.742401303475e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 292714 IEndB= 292714 NGot= 402653184 MDV= 402467411 LenX= 402467411 LenY= 402376970 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 402652500 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 730000000 NMat= 117 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 117 NMatS0= 117 NMatT0= 0 NMatD0= 117 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 2.05D-14 1.00D-09 XBig12= 8.62D+02 9.57D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 2.05D-14 1.00D-09 XBig12= 4.89D+02 3.26D+00. 114 vectors produced by pass 2 Test12= 2.05D-14 1.00D-09 XBig12= 1.42D+00 1.18D-01. 114 vectors produced by pass 3 Test12= 2.05D-14 1.00D-09 XBig12= 1.05D-03 2.24D-03. 108 vectors produced by pass 4 Test12= 2.05D-14 1.00D-09 XBig12= 4.01D-07 4.45D-05. 28 vectors produced by pass 5 Test12= 2.05D-14 1.00D-09 XBig12= 3.75D-11 5.56D-07. 4 vectors produced by pass 6 Test12= 2.05D-14 1.00D-09 XBig12= 1.02D-14 1.16D-08. 2 vectors produced by pass 7 Test12= 2.05D-14 1.00D-09 XBig12= 3.01D-16 1.84D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 598 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 240.39 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 318.327 -0.008 235.211 23.451 -1.584 167.642 688.538 -65.760 516.501 88.220 -8.271 366.483 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7589.300S Fri Oct 6 20:01:26 2017 -88.31385 -88.29312 -24.31395 -24.30695 -24.30511 -18.77491 -18.77472 -18.76998 -18.75942 -18.75796 -14.12191 -14.09245 -14.05706 -10.16489 -10.04668 -10.02607 -10.00118 -9.98723 -9.98610 -9.97883 -9.97476 -9.95912 -9.95523 -9.95504 -9.95173 -9.93663 -7.90525 -7.88461 -5.92485 -5.92359 -5.92237 -5.90435 -5.90275 -5.90176 -1.19571 -1.12166 -1.11321 -1.01587 -0.98159 -0.96655 -0.96398 -0.90262 -0.88449 -0.87312 -0.85036 -0.81376 -0.77540 -0.74989 -0.73128 -0.72815 -0.70303 -0.66827 -0.66198 -0.63975 -0.61999 -0.61101 -0.58586 -0.57653 -0.56069 -0.54136 -0.52516 -0.52081 -0.51184 -0.49970 -0.47978 -0.47755 -0.47241 -0.46298 -0.45147 -0.44624 -0.44153 -0.43373 -0.42794 -0.42025 -0.41711 -0.40905 -0.39843 -0.39633 -0.39399 -0.39318 -0.38780 -0.38473 -0.38112 -0.37454 -0.37140 -0.36634 -0.36231 -0.35884 -0.35326 -0.34787 -0.34660 -0.29793 -0.28768 -0.27730 -0.26700 -0.25804 -0.25440 -0.25292 -0.24760 -0.24513 -0.24088 -0.23867 -0.23372 -0.23130 -0.22783 -0.12656 -0.10762 -0.09907 -0.08705 -0.07944 -0.06594 -0.04646 -0.03734 -0.02942 -0.01133 -0.00491 0.00316 0.01583 0.02877 0.03546 0.04012 0.05175 0.07356 0.08600 0.09063 0.09919 0.10174 0.10736 0.11436 0.12295 0.12793 0.13514 0.13728 0.15297 0.15658 0.16045 0.17042 0.18414 0.18764 0.18985 0.19283 0.20413 0.20694 0.21837 0.22871 0.22942 0.23484 0.24073 0.24711 0.25360 0.25698 0.26064 0.26226 0.27781 0.27900 0.29103 0.29270 0.30273 0.31320 0.32342 0.32755 0.33372 0.34096 0.34501 0.34744 0.35884 0.36280 0.36722 0.37121 0.37929 0.38594 0.39568 0.40306 0.41480 0.42164 0.42534 0.44225 0.45036 0.45909 0.46319 0.47268 0.47702 0.48816 0.49117 0.49759 0.51093 0.53134 0.54116 0.55271 0.55552 0.57875 0.58346 0.58764 0.60673 0.61106 0.62893 0.64035 0.64927 0.65392 0.66454 0.67073 0.68195 0.69640 0.69869 0.71641 0.72519 0.73047 0.74588 0.75522 0.77310 0.78200 0.79264 0.80387 0.80749 0.82333 0.82783 0.84392 0.85698 0.86083 0.86842 0.88970 0.89559 0.90036 0.91307 0.92081 0.92383 0.93556 0.94640 0.95115 0.96713 0.98501 0.99330 0.99662 1.01239 1.02411 1.02920 1.03848 1.05514 1.06980 1.08328 1.09014 1.10712 1.11267 1.12643 1.13812 1.14874 1.16157 1.16979 1.17989 1.19642 1.22871 1.23673 1.26046 1.29520 1.36569 1.40357 1.42215 1.43171 1.47093 1.49265 1.51623 1.58356 1.79823 1.82459 1.87609 2.19048 5.05306 5.08531 5.08967 5.11046 5.13628 5.14471 7.36947 7.41970 22.21071 22.30694 22.38855 22.50193 22.52035 22.54238 22.54800 22.55052 22.55816 22.61819 22.67660 22.68942 22.75518 31.43447 31.46097 31.48668 41.40878 41.41738 41.43631 41.46989 41.58570 52.91760 52.93641 53.05866 191.61370 191.66564 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 37 38 S S F F F O O O O O N N N C C C C C C C C C C C C C H H H H H H H H H H H H 0.898104 0.923415 -0.169180 -0.162046 -0.129050 -0.547447 -0.521876 -0.282978 -0.591627 -0.525002 -0.336121 0.080479 -0.639197 -0.384620 0.606804 0.345224 -0.351580 0.314600 -0.359121 -0.334823 0.453654 -0.209718 -0.730616 0.267583 -0.435487 -0.717789 0.274688 0.277032 0.249036 0.286784 0.337328 0.277315 0.254311 0.264313 0.287332 0.313273 0.394862 0.322138 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 22 23 24 25 26 S S F F F O O O O O N N N C C C C C C C C C C C C C 0.898104 0.923415 -0.169180 -0.162046 -0.129050 -0.547447 -0.521876 -0.282978 -0.591627 -0.525002 -0.336121 0.080479 0.077803 -0.384620 0.606804 0.345224 -0.351580 0.314600 -0.084433 -0.057791 0.453654 0.039318 0.170812 0.267583 -0.181175 0.147129 0.00000 -1.61704382e+00 2.79766176e+00 2.12265241e+00 3.18326993e+02 -7.92783525e-03 2.35210987e+02 2.34513869e+01 -1.58388239e+00 1.67641957e+02 -5.8426 0.0008 0.0014 0.0017 1.4513 5.2881 28.9263 40.4908 44.6682 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 28.8912 40.4425 44.6453 65.2772 70.4987 83.9563 97.0504 107.5681 122.7670 140.5655 146.0967 154.5891 158.2122 163.3443 173.4314 182.8696 196.3382 216.9278 221.4909 237.7708 244.2237 251.5309 280.6579 283.8296 295.4683 304.0335 323.0266 330.9197 343.3235 356.3770 358.8078 377.6142 400.2533 432.7582 448.9125 461.7050 488.2974 501.0394 523.7112 531.8342 553.3546 560.9235 570.7227 590.6260 604.3260 618.0987 652.4950 661.6442 705.2968 724.4105 729.5537 749.9257 760.1761 793.7127 799.4492 810.9946 844.6093 852.9450 874.9037 899.6143 920.5543 972.7996 978.5158 985.8641 987.2683 993.8991 1006.9788 1009.2230 1013.1218 1017.9835 1031.3230 1067.4576 1115.3640 1133.9079 1137.4787 1196.1192 1255.8149 1266.8757 1296.1181 1304.9726 1312.8826 1341.0902 1373.0358 1407.2343 1407.8508 1410.0643 1421.1804 1426.4448 1438.4134 1449.9320 1492.5916 1555.8358 1577.4364 1595.0247 1603.6485 1642.4842 3015.1577 3027.8596 3154.3154 3156.1870 3163.6059 3169.7259 3180.9869 3181.7008 3183.9268 3187.5647 3202.0864 3617.9490 7.8014 6.7116 11.2946 5.6305 7.9917 6.2213 4.9476 2.4258 4.9288 8.9076 5.9777 5.2229 1.0719 6.6733 4.6522 4.3610 5.0282 5.1637 4.1541 5.9214 7.7958 6.8915 8.4364 5.5312 5.9529 7.5469 9.8417 7.7170 8.2850 7.3456 6.3513 8.8287 9.9094 6.2892 7.9545 9.4898 2.9370 3.0656 3.8323 2.6157 6.6139 7.1861 8.3466 8.0598 8.4083 12.1545 4.7021 7.2844 8.4302 5.7464 2.9730 9.4209 11.7848 8.0130 10.5040 1.8688 1.4556 1.2865 3.1873 4.1492 1.4092 2.2201 5.3391 1.4084 1.4478 2.0460 3.4865 4.0145 1.5935 2.3283 4.6153 4.8956 1.7415 2.0240 3.2492 1.3762 3.0561 2.8177 1.3232 2.2580 1.3045 1.4893 9.0997 1.1294 1.0857 2.5072 1.0975 1.0562 5.0939 2.6066 7.6844 3.0363 5.7577 2.4292 6.1539 3.1395 1.0254 1.0238 1.0919 1.0874 1.1093 1.0926 1.1070 1.0699 1.0999 1.1074 1.1063 1.0864 0.0038 0.0065 0.0133 0.0141 0.0234 0.0258 0.0275 0.0165 0.0438 0.1037 0.0752 0.0735 0.0158 0.1049 0.0824 0.0859 0.1142 0.1432 0.1201 0.1972 0.2740 0.2569 0.3915 0.2625 0.3062 0.4110 0.6051 0.4979 0.5754 0.5497 0.4818 0.7417 0.9353 0.6940 0.9445 1.1919 0.4126 0.4534 0.6193 0.4359 1.1932 1.3321 1.6018 1.6565 1.8093 2.7359 1.1795 1.8789 2.4708 1.7767 0.9323 3.1216 4.0124 2.9742 3.9554 0.7242 0.6118 0.5514 1.4374 1.9785 0.7036 1.2378 3.0120 0.8065 0.8314 1.1908 2.0829 2.4091 0.9637 1.4216 2.8922 3.2867 1.2765 1.5333 2.4769 1.1601 2.8396 2.6645 1.3097 2.2656 1.3248 1.5781 10.1075 1.3177 1.2678 2.9371 1.3060 1.2663 6.2097 3.2286 10.0866 4.3303 8.4412 3.6412 9.3243 4.9902 5.4922 5.5300 6.4009 6.3819 6.5412 6.4677 6.5998 6.3814 6.5696 6.6291 6.6834 8.3784 0.3834 0.3862 1.2993 3.9211 4.5876 5.5887 6.4171 1.3832 4.5803 2.4207 0.8731 1.3991 0.0074 1.6985 4.5242 4.9656 5.8936 6.5137 4.6224 3.2276 0.2575 1.3977 0.7740 4.9113 3.4710 1.6341 15.4409 15.0624 27.7492 28.6458 9.9202 3.5593 31.8843 54.7289 9.9219 3.2900 52.9506 24.2000 15.9034 30.6755 8.0435 10.7840 8.0231 41.0002 11.2786 17.3960 20.1080 5.0461 2.6778 7.8576 18.6868 27.6149 31.2275 28.6499 21.9825 64.3643 51.4233 51.0240 115.3809 62.5388 4.4815 0.3520 179.0987 6.0697 41.9078 60.2400 26.8939 28.3412 56.4465 68.8651 113.4282 147.5892 1.7996 15.0725 5.0819 24.6779 19.0928 187.0300 30.0497 46.1070 18.6048 51.5213 2.7839 1.3814 48.1986 52.2141 40.1820 10.5112 55.3320 9.5945 14.7448 35.7935 9.4639 20.2750 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