Gaussian 09 GINC-KIMIK2025 CBGUSER 000235685 EM64L-G09RevD.01 17-Dec-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 458.31859999999983 0 1 AuxInfo=1/0/N:28,27,26,25,24,22,31,23,21,20,19,17,18,29,30,12,16,15,14,13,10,11,8,9,6,7,4,5,3,2,1/E:(21,22)(23,24)(25,26)(27,28)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,21.1,22.1,23.1,24.1,25.1,26.1,27.1,28.1/rA:38SSOO1O1O1O1O1O1O1O1N2NNNNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;;;;;;;;s4s5;s6s7;s8s9;s10s11;s3;s1;s13s18;s14s17;s15;s19s21;s16;s20s23;s18;s17;s21s25;s23s26;s3s12;s1s2s12;s2s29;s22;s24;s25;s26;s27;s28;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1436.inp" -scrdir="/scratch/" chk=000235685.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000235685 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 16 16 16 16 16 16 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 R40 1 1 2 2 3 3 4 5 6 7 8 9 10 11 12 12 13 14 15 16 17 17 18 18 19 20 21 21 22 23 23 24 25 25 26 26 27 28 29 31 18 30 30 31 17 29 13 13 14 14 15 15 16 16 29 30 19 20 21 23 20 26 19 25 22 24 22 27 32 24 28 33 27 34 28 35 36 37 31 38 1.7716 1.7356 1.7657 1.7277 1.376 1.3856 1.2186 1.2146 1.2189 1.2156 1.2168 1.2155 1.2183 1.2182 1.4114 1.3213 1.4868 1.4741 1.4898 1.4763 1.4194 1.4055 1.4031 1.3944 1.4001 1.4038 1.4015 1.4025 1.1037 1.3971 1.4144 1.1057 1.3997 1.096 1.3862 1.0945 1.0994 1.1016 1.3693 1.0802 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 30 17 29 4 4 5 6 6 7 8 8 9 10 10 11 3 3 20 1 1 19 13 13 18 14 14 17 15 15 22 19 19 21 16 16 24 20 20 23 18 18 27 17 17 28 21 21 25 23 23 26 3 3 12 1 1 2 2 2 29 1 2 3 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 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 30 31 29 30 5 19 19 7 20 20 9 21 21 11 23 23 20 26 26 19 25 25 18 22 22 17 24 24 22 27 27 21 32 32 24 28 28 23 33 33 27 34 34 28 35 35 25 36 36 26 37 37 12 31 31 2 12 12 29 38 38 104.5436 90.6679 120.5379 109.826 125.7266 116.9623 117.311 125.5849 116.7697 117.6449 126.0897 116.8354 117.0746 125.459 117.2539 117.287 113.4775 125.4922 120.9729 122.2652 117.1282 120.4983 120.8278 118.6006 120.5703 121.7705 119.1413 119.0879 119.1736 119.2654 121.5606 118.2939 120.9595 120.7466 119.5424 119.2663 121.1911 119.4515 119.8263 120.722 119.6821 120.7546 119.5595 119.5539 120.8454 119.5982 119.381 119.8097 120.8074 119.7277 119.6314 120.6404 120.6597 121.8409 117.1618 120.9688 125.3793 113.6517 108.6836 123.4771 127.8333 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 30 30 18 18 31 31 30 30 29 29 17 17 30 30 29 29 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 3 3 26 26 3 3 20 20 1 1 25 25 1 1 19 19 13 13 18 18 14 14 17 17 15 15 27 27 15 15 22 22 16 16 28 28 16 16 24 24 18 18 34 34 17 17 35 35 3 3 12 12 1 1 1 1 2 2 2 2 3 3 3 3 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 23 23 23 23 23 23 23 23 25 25 25 25 26 26 26 26 29 29 29 29 18 18 30 30 30 30 31 31 17 17 29 29 29 29 30 30 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 20 20 20 20 26 26 26 26 19 19 19 19 25 25 25 25 22 22 22 22 24 24 24 24 22 22 22 22 27 27 27 27 24 24 24 24 28 28 28 28 27 27 27 27 28 28 28 28 31 31 31 31 19 25 2 12 1 12 29 38 20 26 12 31 3 31 1 2 18 22 18 22 17 24 17 24 22 27 22 27 24 28 24 28 14 24 14 24 28 35 28 35 13 22 13 22 27 34 27 34 21 32 21 32 23 33 23 33 19 32 19 32 25 36 25 36 20 33 20 33 26 37 26 37 21 36 21 36 23 37 23 37 2 38 2 38 69.6075 -114.1627 168.047 -12.1081 179.0774 -0.7845 0.8638 -179.9665 167.1123 -15.6369 -45.1465 141.7161 -173.1873 0.2617 -179.4097 0.4451 -158.3477 21.2326 21.6537 -158.7659 -173.4819 6.2862 6.7611 -173.4708 -179.6661 0.109 0.5355 -179.6894 179.3152 -0.5903 -0.5622 179.5324 -1.6155 178.6162 -179.005 1.2267 -178.5772 2.0026 -1.5182 179.0616 -3.2668 177.1611 -179.3724 1.0555 -176.3837 4.3299 -0.0836 -179.37 179.0076 -1.0038 -1.4109 178.5777 179.834 -0.3198 -0.3916 179.4546 -179.3901 0.6213 0.8401 -179.1484 -179.6661 -0.1639 0.1034 179.6056 179.9567 0.1119 -0.1396 -179.9845 179.7565 -0.4786 -0.1474 179.6175 -0.4872 -179.9844 178.8078 -0.6893 0.966 -178.7965 -179.6065 0.631 172.5333 -6.5898 -0.8328 -179.9559 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 195 228 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= 21736 NPrTT= 113245 LenC2= 17047 LenP2D= 51452. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 340 RedAO= T EigKep= 3.31D-04 NBF= 340 NBsUse= 340 1.00D-06 EigRej= -1.00D+00 NBFU= 340 Using GEDIIS/GDIIS optimizer. local minimum Step number 32 out of a maximum of 195 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00089 0.00243 0.00275 0.00504 0.00644 0.00681 0.01547 0.01577 0.01614 0.01637 0.01770 0.01825 0.01889 0.01994 0.01996 0.02036 0.02060 0.02069 0.02079 0.02084 0.02094 0.02114 0.02131 0.02150 0.02157 0.02186 0.02317 0.03055 0.03699 0.05003 0.07176 0.08813 0.09131 0.09982 0.11026 0.15108 0.15597 0.15938 0.15968 0.16006 0.16032 0.16058 0.19087 0.21186 0.22295 0.22479 0.23159 0.23533 0.23981 0.24467 0.24618 0.24733 0.24764 0.24981 0.24986 0.25000 0.25003 0.25004 0.25034 0.25046 0.25109 0.25323 0.25375 0.25837 0.27776 0.27960 0.28295 0.30890 0.32215 0.32476 0.32744 0.33146 0.33507 0.33524 0.33747 0.34052 0.34239 0.34369 0.34787 0.35174 0.36165 0.38669 0.41389 0.41879 0.42517 0.42593 0.42692 0.43893 0.45082 0.45507 0.45544 0.45894 0.46605 0.47350 0.48139 0.48809 0.50504 0.56504 0.60171 0.80563 0.90804 0.94124 0.96032 0.96257 0.96720 0.97078 0.97227 0.99000 RFO step: Lambda=-9.49395964D-08. 1 2 3 0.00195748 0.00000126 0.00000000 0.00000047 0.00000003 0.00000003 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 R40 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 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 3.46340 3.41308 3.45743 3.38410 2.64119 2.64790 2.44311 2.43534 2.44231 2.43030 2.43694 2.43421 2.43846 2.43784 2.64135 2.49168 2.79946 2.80547 2.81067 2.80226 2.69392 2.67540 2.69123 2.68440 2.66668 2.65769 2.64932 2.66789 2.06578 2.65596 2.66992 2.06533 2.65318 2.06779 2.65047 2.06442 2.06510 2.06449 2.61324 2.05298 1.82997 1.51833 2.09653 1.93072 2.15906 2.05234 2.07177 2.17563 2.03772 2.06946 2.17937 2.04824 2.05557 2.17313 2.05282 2.05723 2.06326 2.13981 2.08007 2.25002 1.97265 2.06012 2.15388 2.01520 2.11376 2.13628 2.04080 2.10609 2.07404 2.08278 2.12636 2.07399 2.09917 2.10994 2.07378 2.08369 2.12572 2.07184 2.10087 2.11047 2.12323 2.07242 2.08731 2.10538 2.09402 2.08377 2.06815 2.09051 2.12424 2.07693 2.09548 2.11077 2.10440 2.12651 2.04370 2.05610 2.21476 2.00990 1.92176 2.12102 2.24033 0.74157 -2.43121 -2.66829 0.55205 -3.06070 0.01133 -0.02108 3.10830 2.81565 -0.33642 -0.99579 2.29026 -3.02386 -0.02007 3.06655 0.00191 -2.79294 0.37652 0.35545 -2.75828 -2.61850 0.51658 0.55095 -2.59716 3.14057 -0.00128 0.00172 -3.14013 -3.12654 0.01464 0.01601 -3.12599 0.01104 -3.12380 -3.12044 0.02790 3.14013 -0.00837 -0.01204 3.12265 0.02188 3.13408 -3.08720 0.02501 -3.10468 0.06012 0.00942 -3.10896 3.07707 -0.05081 -0.03735 3.11795 3.11986 -0.02350 -0.02813 3.11170 -3.12609 0.00170 0.01577 -3.13962 -3.12383 -0.00785 0.01749 3.13347 -3.12912 0.01424 0.01289 -3.12693 -3.13858 -0.00068 0.00259 3.14049 -0.03022 3.13751 3.08797 -0.02748 -0.00293 -3.14080 -3.13766 0.00766 3.03043 -0.09788 0.02850 -3.09980 0.00000 0.00001 0.00000 0.00002 -0.00006 -0.00004 0.00010 -0.00008 0.00001 0.00005 0.00003 0.00007 0.00002 0.00007 0.00002 0.00002 0.00005 0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00003 0.00000 -0.00003 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00007 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00002 0.00003 -0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00003 0.00005 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-0.00006 0.00018 0.00042 0.00010 -0.00022 0.00006 0.00012 -0.00002 -0.00016 -0.00004 0.00088 0.00085 0.00029 0.00032 0.00010 -0.00021 0.00077 0.00060 0.00076 0.00059 0.00005 0.00012 0.00046 0.00052 -0.00003 -0.00008 0.00010 0.00005 0.00009 0.00010 0.00024 0.00025 0.00038 0.00031 0.00026 0.00019 -0.00027 -0.00030 -0.00015 -0.00018 0.00025 0.00044 -0.00001 0.00017 -0.00035 -0.00038 -0.00013 -0.00017 0.00007 0.00010 -0.00010 -0.00007 -0.00013 -0.00011 -0.00006 -0.00005 -0.00007 -0.00010 -0.00003 -0.00006 0.00011 0.00015 0.00007 0.00011 -0.00010 -0.00012 -0.00011 -0.00013 0.00014 0.00020 0.00015 0.00021 0.00001 -0.00003 0.00005 0.00001 -0.00002 -0.00008 0.00001 -0.00005 -0.00025 -0.00010 -0.00027 -0.00012 3.46337 3.41321 3.45733 3.38417 2.64104 2.64778 2.44322 2.43524 2.44230 2.43036 2.43699 2.43432 2.43850 2.43795 2.64142 2.49174 2.79955 2.80549 2.81062 2.80216 2.69393 2.67537 2.69130 2.68439 2.66658 2.65761 2.64934 2.66793 2.06579 2.65598 2.66997 2.06535 2.65319 2.06779 2.65050 2.06441 2.06510 2.06449 2.61325 2.05301 1.82984 1.51835 2.09682 1.93069 2.15913 2.05228 2.07176 2.17570 2.03782 2.06928 2.17935 2.04825 2.05558 2.17311 2.05283 2.05725 2.06323 2.13988 2.08003 2.24989 1.97287 2.06004 2.15385 2.01520 2.11380 2.13620 2.04091 2.10605 2.07407 2.08282 2.12629 2.07404 2.09917 2.10989 2.07383 2.08376 2.12560 2.07197 2.10084 2.11037 2.12327 2.07241 2.08728 2.10543 2.09402 2.08371 2.06816 2.09051 2.12422 2.07693 2.09549 2.11076 2.10436 2.12655 2.04371 2.05618 2.21467 2.00993 1.92174 2.12095 2.24042 0.74151 -2.43102 -2.66787 0.55215 -3.06092 0.01139 -0.02096 3.10827 2.81549 -0.33646 -0.99491 2.29111 -3.02357 -0.01975 3.06665 0.00170 -2.79217 0.37712 0.35621 -2.75769 -2.61845 0.51670 0.55140 -2.59664 3.14054 -0.00136 0.00182 -3.14008 -3.12645 0.01474 0.01625 -3.12574 0.01142 -3.12349 -3.12018 0.02809 3.13985 -0.00867 -0.01219 3.12247 0.02213 3.13451 -3.08721 0.02518 -3.10503 0.05974 0.00929 -3.10913 3.07715 -0.05071 -0.03744 3.11788 3.11973 -0.02361 -0.02819 3.11166 -3.12617 0.00160 0.01574 -3.13968 -3.12371 -0.00770 0.01756 3.13358 -3.12922 0.01412 0.01278 -3.12706 -3.13844 -0.00048 0.00274 3.14070 -0.03021 3.13748 3.08802 -0.02748 -0.00295 -3.14088 -3.13765 0.00761 3.03017 -0.09798 0.02823 -3.09992 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000098 0.000019 0.007731 0.001958 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.987659e-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 R38 R39 R40 1 1 2 2 3 3 4 5 6 7 8 9 10 11 12 12 13 14 15 16 17 17 18 18 19 20 21 21 22 23 23 24 25 25 26 26 27 28 29 31 18 30 30 31 17 29 13 13 14 14 15 15 16 16 29 30 19 20 21 23 20 26 19 25 22 24 22 27 32 24 28 33 27 34 28 35 36 37 31 38 1.8328 1.8061 1.8296 1.7908 1.3977 1.4012 1.2928 1.2887 1.2924 1.2861 1.2896 1.2881 1.2904 1.29 1.3977 1.3185 1.4814 1.4846 1.4873 1.4829 1.4256 1.4158 1.4241 1.4205 1.4111 1.4064 1.402 1.4118 1.0932 1.4055 1.4129 1.0929 1.404 1.0942 1.4026 1.0924 1.0928 1.0925 1.3829 1.0864 -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 = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 30 17 29 4 4 5 6 6 7 8 8 9 10 10 11 3 3 20 1 1 19 13 13 18 14 14 17 15 15 22 19 19 21 16 16 24 20 20 23 18 18 27 17 17 28 21 21 25 23 23 26 3 3 12 1 1 2 2 2 29 1 2 3 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 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 30 31 29 30 5 19 19 7 20 20 9 21 21 11 23 23 20 26 26 19 25 25 18 22 22 17 24 24 22 27 27 21 32 32 24 28 28 23 33 33 27 34 34 28 35 35 25 36 36 26 37 37 12 31 31 2 12 12 29 38 38 104.8496 86.9937 120.1221 110.6223 123.7048 117.5902 118.7037 124.6546 116.7527 118.5715 124.8685 117.3557 117.7755 124.5109 117.6182 117.8709 118.2164 122.6019 119.1791 128.9166 113.0248 118.036 123.4082 115.4627 121.1095 122.4001 116.9291 120.6698 118.8339 119.3348 121.8313 118.831 120.2738 120.8905 118.8189 119.3865 121.7946 118.7079 120.3707 120.9213 121.6519 118.7411 119.5938 120.6296 119.9782 119.391 118.4962 119.7772 121.7097 118.9993 120.062 120.9384 120.5732 121.8401 117.0953 117.8059 126.8967 115.1586 110.1088 121.5254 128.3615 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 30 30 18 18 31 31 30 30 29 29 17 17 30 30 29 29 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 3 3 26 26 3 3 20 20 1 1 25 25 1 1 19 19 13 13 18 18 14 14 17 17 15 15 27 27 15 15 22 22 16 16 28 28 16 16 24 24 18 18 34 34 17 17 35 35 3 3 12 1 1 1 1 2 2 2 2 3 3 3 3 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 23 23 23 23 23 23 23 23 25 25 25 25 26 26 26 26 29 29 29 18 18 30 30 30 30 31 31 17 17 29 29 29 29 30 30 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 20 20 20 20 26 26 26 26 19 19 19 19 25 25 25 25 22 22 22 22 24 24 24 24 22 22 22 22 27 27 27 27 24 24 24 24 28 28 28 28 27 27 27 27 28 28 28 28 31 31 31 19 25 2 12 1 12 29 38 20 26 12 31 3 31 1 2 18 22 18 22 17 24 17 24 22 27 22 27 24 28 24 28 14 24 14 24 28 35 28 35 13 22 13 22 27 34 27 34 21 32 21 32 23 33 23 33 19 32 19 32 25 36 25 36 20 33 20 33 26 37 26 37 21 36 21 36 23 37 23 37 2 38 2 42.4891 -139.2979 -152.8819 31.6301 -175.3652 0.6492 -1.2076 178.0923 161.3249 -19.2753 -57.0545 131.222 -173.2546 -1.15 175.7002 0.1092 -160.0236 21.5732 20.3656 -158.0376 -150.0292 29.5978 31.5668 -148.8062 179.9416 -0.0734 0.0987 -179.9164 -179.1375 0.8389 0.9174 -179.1063 0.6327 -178.9806 -178.7881 1.5986 179.916 -0.4795 -0.6898 178.9147 1.2534 179.5695 -176.8834 1.4327 -177.885 3.4448 0.5398 -178.1303 176.3033 -2.9113 -2.1399 178.6456 178.7546 -1.3463 -1.6116 178.2875 -179.112 0.0975 0.9034 -179.887 -178.9822 -0.45 1.0023 179.5345 -179.2855 0.816 0.7387 -179.1598 -179.8274 -0.0387 0.1482 179.9369 -1.7314 179.7662 176.9277 -1.5748 -0.1678 -179.9546 -179.7746 0.4387 173.6306 -5.6083 1.6332 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 458.31859999999983 AuxInfo=1/0/N:28,27,26,25,24,22,31,23,21,20,19,17,18,29,30,12,16,15,14,13,10,11,8,9,6,7,4,5,3,2,1/E:(21,22)(23,24)(25,26)(27,28)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,21.1,22.1,23.1,24.1,25.1,26.1,27.1,28.1/rA:38SSOO1O1O1O1O1O1O1O1N2NNNNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;;;;;;;;s4s5;s6s7;s8s9;s10s11;s3;s1;s13s18;s14s17;s15;s19s21;s16;s20s23;s18;s17;s21s25;s23s26;s3s12;s1s2s12;s2s29;s22;s24;s25;s26;s27;s28;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.046967 0.000000 5.133048 3.863558 0.000000 4.296395 5.748841 4.978886 0.000000 2.668852 4.246959 5.027923 2.165336 0.000000 8.675763 7.723750 3.956669 7.468227 8.386752 0.000000 7.215176 5.804072 2.370892 6.952650 7.318020 2.165139 0.000000 6.659066 9.137978 8.592293 6.246111 6.994478 9.753939 9.605822 0.000000 6.694052 9.057392 8.053272 4.894884 6.179502 9.122194 9.199524 2.168098 0.000000 8.735991 9.131629 6.297092 4.831171 6.757835 6.203376 7.021543 8.905129 7.077801 0.000000 9.656326 9.707510 6.261912 6.283820 8.109415 4.826017 6.214611 9.447398 7.872403 2.165681 0.000000 2.722772 2.595289 2.430307 3.700284 3.069289 6.047604 4.593147 7.143675 6.787383 6.910970 7.458416 0.000000 3.119597 4.910101 4.902798 1.218617 1.214560 7.843915 7.026890 6.032638 5.059351 5.984969 7.297816 3.095068 0.000000 7.579639 6.520730 2.743900 6.617977 7.337279 1.218876 1.215625 9.322250 8.710993 6.027075 5.050243 4.911479 6.891833 0.000000 6.036880 8.495401 7.823995 5.090812 6.004906 9.133074 8.991223 1.216838 1.215505 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|31 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74103 1.22736 0.97781 1.00591 1.09241 0.82800 1.79625 1.79065 1.81061 0.21075 0.21145 0.20826 0.68002 0.61136 0.86564 0.45227 0.23646 0.79047 0.74106 1.22732 0.97791 1.00705 1.10283 0.82502 1.79592 1.79436 1.80636 0.21002 0.21041 0.20896 0.68307 0.66190 0.80916 0.36556 0.35971 0.80030 1.13226 0.85932 0.94922 0.88370 1.06439 1.15716 1.24441 0.21838 0.29634 0.40415 1.13260 0.85890 0.98051 0.92719 0.98081 1.12886 1.23940 0.23387 0.32655 0.35858 1.13262 0.85886 0.98407 0.91765 1.10609 0.98019 1.26147 0.31327 0.22422 0.36684 1.13260 0.85893 0.98212 0.90680 0.95242 1.23118 1.16739 0.20244 0.37488 0.36648 1.13262 0.85887 0.98637 0.90477 1.22577 0.96464 1.15583 0.33715 0.22159 0.35441 1.13261 0.85891 0.98432 0.90645 1.08452 1.31619 0.94638 0.34615 0.40109 0.18757 1.13261 0.85890 0.98479 0.90677 1.01349 1.19242 1.14089 0.30198 0.32587 0.30028 1.13260 0.85892 0.98290 0.90484 1.21877 1.14180 0.98960 0.35226 0.33358 0.25926 1.13260 0.85892 0.98297 0.90606 0.94266 1.23741 1.16959 0.18922 0.38991 0.36446 1.15970 0.83035 0.87757 0.75260 0.91585 1.11272 0.91380 -0.16208 0.26573 0.30235 1.15948 0.83052 0.89750 0.57349 0.98060 0.98317 1.02309 0.15321 0.16609 0.21105 1.15947 0.83053 0.89980 0.55238 0.98961 0.99356 1.00893 0.13497 0.15473 0.24647 1.15948 0.83052 0.90139 0.55212 0.98726 1.02259 0.97783 0.24240 0.19812 0.08937 1.15948 0.83052 0.90075 0.55415 0.98609 1.01332 0.98970 0.11472 0.22458 0.19327 1.17442 0.81385 0.78112 0.29680 0.90311 0.78941 0.85501 -0.05216 0.05415 0.12703 1.17432 0.81388 0.74485 0.63393 0.83049 0.86239 0.92746 0.17798 0.01908 0.22066 1.17433 0.81381 0.76509 0.35089 0.86596 0.92331 0.80015 0.09093 -0.32761 -0.00989 1.17427 0.81384 0.75519 0.41263 0.89439 0.88003 0.83574 -0.08012 0.01410 0.09878 1.17438 0.81391 0.77016 0.36950 0.85496 0.80321 0.92558 0.11825 -0.02732 -0.20780 1.17435 0.81394 0.75367 0.61219 0.79071 0.91761 0.91741 0.17775 0.18347 0.15650 1.17432 0.81393 0.76375 0.37321 0.90351 0.81900 0.87682 -0.18520 0.05335 0.01177 1.17435 0.81395 0.75389 0.60410 0.95421 0.84257 0.82603 0.17360 0.18575 0.17693 1.17438 0.81401 0.75801 0.53373 0.80068 0.91991 0.90037 0.21174 0.01962 0.03418 1.17429 0.81403 0.75329 0.51801 0.94382 0.87087 0.83828 0.14808 0.07788 0.09641 1.17439 0.81400 0.75941 0.56774 0.77102 0.90107 0.94170 0.17187 0.10778 0.16118 1.17440 0.81396 0.75843 0.58419 0.89181 0.86751 0.85025 0.07541 0.16507 0.17922 1.17435 0.81415 0.77902 0.19649 0.76648 0.90052 0.88780 -0.06929 0.05128 0.19263 1.17433 0.81409 0.77125 0.65360 0.90210 0.86260 0.85829 0.05639 0.21338 0.27693 1.17422 0.81420 0.74620 0.67364 0.84245 0.96418 0.87202 0.09217 0.19451 0.29018 0.49237 0.17834 0.49202 0.17660 0.50801 0.21252 0.50703 0.20535 0.50169 0.19826 0.49982 0.19682 0.50062 0.18432 -7.8669 4.3308 -1.1700 9.0561 -206.0337 -204.8553 -198.0163 1.8714 10.6387 7.6607 -3.0653 -1.8868 4.9521 1.8714 10.6387 7.6607 -116.5206 69.7533 -25.1918 -11.0542 -39.3937 -33.7524 -17.7836 0.0233 53.7728 74.4896 -10023.0847 -7097.0797 -2870.4271 -130.8569 -922.6284 -468.0468 -375.8777 -1079.5406 -240.2018 -2944.6029 -2104.2909 -1895.2498 138.2318 -505.2334 -77.6408 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 0 458.31859999999983 AuxInfo=1/0/N:28,27,26,25,24,22,31,23,21,20,19,17,18,29,30,12,16,15,14,13,10,11,8,9,6,7,4,5,3,2,1/E:(21,22)(23,24)(25,26)(27,28)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,21.1,22.1,23.1,24.1,25.1,26.1,27.1,28.1/rA:38SSOO1O1O1O1O1O1O1O1N2NNNNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;;;;;;;;s4s5;s6s7;s8s9;s10s11;s3;s1;s13s18;s14s17;s15;s19s21;s16;s20s23;s18;s17;s21s25;s23s26;s3s12;s1s2s12;s2s29;s22;s24;s25;s26;s27;s28;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.113264 0.000000 5.212884 3.964704 0.000000 4.642352 5.380788 5.021808 0.000000 3.019528 3.514682 4.825581 2.276260 0.000000 8.478272 7.930252 4.076821 7.633609 8.321206 0.000000 7.635961 6.351805 2.690314 7.348042 7.486203 2.283536 0.000000 6.779603 9.523320 9.283378 6.267547 7.127334 10.312969 10.989584 0.000000 6.866559 9.135649 8.545024 4.790700 6.227283 9.651305 10.315641 2.285086 0.000000 8.981540 9.112502 6.400361 4.978848 7.030047 6.317019 7.106668 8.516717 6.632870 0.000000 9.843728 9.803953 6.383602 6.579628 8.386530 4.882205 6.197326 9.492892 7.951822 2.283759 0.000000 2.803596 2.671532 2.430932 3.901167 3.062500 5.897206 4.935182 7.602246 7.145278 7.058473 7.575071 0.000000 3.396523 4.476274 4.890457 1.292839 1.288728 7.889598 7.409400 6.069069 5.017876 6.142061 7.546630 3.208661 0.000000 7.639510 6.796336 2.881980 6.837709 7.336872 1.292414 1.286059 10.183916 9.433246 6.088577 5.045633 4.934694 7.043175 0.000000 6.130976 8.676442 8.362675 5.024592 6.054166 9.604266 10.180531 1.289574 1.288131 7.421644 8.561465 6.734929 4.930393 9.377186 0.000000 8.847369 8.826289 5.688550 5.344912 7.193663 5.084135 6.027209 8.784440 7.130172 1.290379 1.290047 6.666192 6.361674 4.949498 7.753311 0.000000 5.783146 4.974766 1.397658 4.439365 4.888268 3.632827 2.933859 8.814669 7.826698 5.022179 5.025616 3.040301 4.651712 2.550348 7.825102 4.291776 0.000000 1.832754 4.544601 5.546730 3.673001 2.914052 8.286980 7.902723 5.037449 5.039420 7.926292 8.926163 3.237037 2.558510 7.603172 4.310745 7.922162 5.686774 0.000000 2.943878 4.996953 5.427020 2.374881 2.385212 8.054012 7.808765 4.795651 4.175736 6.731907 7.962220 3.431121 1.481410 7.365856 3.779637 6.881295 5.247591 1.424137 0.000000 6.973226 6.296009 2.422756 5.482426 6.223901 2.366796 2.384156 9.271696 8.291635 4.793059 4.170703 4.259455 5.835653 1.484592 8.351252 3.772437 1.425563 6.739955 6.284922 0.000000 4.645148 7.228249 7.229109 4.124998 4.769840 8.942513 9.235058 2.374430 2.378468 7.322111 8.447974 5.398653 3.741216 8.567004 1.487341 7.542500 6.863566 2.823412 2.421751 7.563491 0.000000 4.225987 6.386816 6.329671 2.727679 3.591712 8.379478 8.493195 3.637215 2.765163 6.369209 7.681027 4.590510 2.446101 7.860709 2.487758 6.650372 5.897079 2.469047 1.411147 6.721836 1.401960 0.000000 7.656768 7.441138 4.205768 4.619667 6.161057 4.161366 4.752398 8.555777 7.091159 2.374480 2.377346 5.302372 5.458918 3.757356 7.506520 1.482893 2.808885 6.934803 6.028742 2.419135 7.025348 6.066585 0.000000 7.823764 7.419201 3.717560 5.560859 6.770023 2.774062 3.572074 9.140356 7.947357 3.639901 2.765024 5.255240 6.178299 2.464370 8.196129 2.486691 2.460795 7.298453 6.624855 1.406389 7.631241 6.793534 1.405471 0.000000 2.722766 5.712653 6.571068 4.801790 4.309514 8.851352 8.704133 4.175821 4.797939 8.687705 9.571052 4.335768 3.827700 8.332682 3.781648 8.663976 6.689509 1.420523 2.438811 7.578255 2.419861 2.821463 7.774056 8.073880 0.000000 5.594975 5.057576 2.467814 3.206675 4.042700 4.783501 4.317013 8.211105 6.955301 4.177656 4.802722 3.174217 3.675338 3.830525 7.104298 3.781463 1.415758 5.243065 4.498648 2.450421 6.195577 5.058175 2.425851 2.833516 6.349733 0.000000 4.069795 6.965853 7.362558 5.003324 5.081876 9.189005 9.357464 2.772886 3.652873 8.445910 9.379921 5.320441 4.305033 8.810933 2.502553 8.520903 7.243088 2.466225 2.827364 7.981833 1.411787 2.458953 7.841783 8.252891 1.404000 6.788495 0.000000 6.624174 6.393180 3.741518 3.329336 4.831379 5.005339 5.070596 8.074041 6.549571 2.775812 3.653462 4.418985 4.191511 4.309275 6.930959 2.500258 2.448455 5.946245 4.963025 2.825658 6.285857 5.156998 1.412861 2.462518 6.939928 1.402566 7.113714 0.000000 3.993506 2.611905 1.401208 4.542164 3.781091 5.385561 3.995960 8.882184 8.254761 7.046343 7.386217 1.397741 4.100953 4.245494 7.964239 6.535279 2.425379 4.602310 4.649386 3.692053 6.684498 5.770096 5.081340 4.866146 5.733317 2.891877 6.695892 4.283947 0.000000 1.806125 1.829591 3.544727 4.245272 2.696627 7.171583 6.061230 7.763228 7.466360 8.092882 8.795719 1.318540 3.237946 6.188944 6.945944 7.822471 4.277687 2.884053 3.405939 5.550739 5.502930 4.754169 6.496769 6.542620 4.043166 4.256125 5.238329 5.483267 2.233930 0.000000 4.253552 1.790790 2.433136 5.314902 4.072086 6.437452 4.700766 9.917224 9.314466 8.110749 8.534430 2.372077 4.759656 5.230385 8.997945 7.658099 3.568529 5.276636 5.445173 4.813250 7.646154 6.701327 6.214115 6.018325 6.468675 3.943749 7.571905 5.338440 1.382865 2.492120 0.000000 5.117984 6.944858 6.562584 2.381184 3.873465 8.437751 8.653594 3.983462 2.441671 5.589953 7.108092 5.118510 2.629367 7.936144 2.705209 6.038673 5.925842 3.458211 2.177546 6.679418 2.175808 1.093164 5.642640 6.553417 3.914592 4.909431 3.449827 4.739019 6.139458 5.412368 7.095372 0.000000 8.772236 8.408990 4.594910 6.566183 7.839300 2.476722 3.851340 9.685269 8.541080 3.985966 2.443136 6.216243 7.204578 2.658840 8.814550 2.706218 3.452429 8.208595 7.562496 2.174095 8.366677 7.631152 2.179104 1.092927 8.883070 3.926363 8.983550 3.453237 5.821240 7.522170 6.965591 7.373818 0.000000 2.762107 5.800000 6.948088 5.774728 5.006974 9.224212 8.990305 4.835402 5.768882 9.640609 10.391586 4.688624 4.720258 8.721375 4.663427 9.532060 7.245515 2.170269 3.428574 8.120887 3.414107 3.915075 8.570448 8.736416 1.094227 7.071663 2.164703 7.777454 6.058422 4.252011 6.685073 5.008062 9.518274 0.000000 4.910928 4.306491 2.724514 2.571330 3.045640 5.749305 5.021865 8.096026 6.854574 4.829849 5.768547 2.763831 2.881092 4.722398 6.953862 4.657556 2.177942 4.678426 3.929048 3.443486 5.921265 4.687245 3.415989 3.925946 5.923033 1.092445 6.476057 2.159760 2.603060 3.595365 3.449997 4.597557 5.018795 6.650378 0.000000 4.903575 7.881087 8.255207 6.062103 6.159118 9.813028 10.110058 2.435924 3.983160 9.243485 10.077418 6.251877 5.396725 9.538665 2.705673 9.298252 8.148606 3.463248 3.919963 8.794474 2.172504 3.440229 8.682043 9.037606 2.185943 7.767462 1.092806 8.051983 7.629648 6.163470 8.513888 4.340779 9.694192 2.519005 7.514202 0.000000 6.825708 6.773978 4.639027 2.852652 4.676194 6.067416 6.145063 7.846323 6.103683 2.445928 3.989552 4.950998 3.953860 5.401231 6.636316 2.710027 3.443445 5.996744 4.830576 3.917992 6.091014 4.881121 2.176259 3.445783 7.006139 2.176291 7.071947 1.092481 4.960793 5.855029 5.918780 4.274909 4.347280 7.932057 2.500419 8.029973 0.000000 5.295367 2.534104 2.818447 6.129478 4.957818 6.601556 4.621790 10.968361 10.293030 8.533395 8.849541 3.412970 5.689543 5.349747 10.027936 8.031219 3.964890 6.357422 6.477521 5.079403 8.697299 7.713262 6.593635 6.310589 7.554660 4.451491 8.653664 5.805161 2.226503 3.563488 1.086391 8.042200 7.204280 7.754123 4.051424 9.596088 6.420352 0.000000 0.1369504 0.0973575 0.0676936 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= 315 315 315 315 315 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 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= 21736 NPrTT= 113245 LenC2= 16817 LenP2D= 50564. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 340 RedAO= T EigKep= 3.62D-04 NBF= 340 NBsUse= 340 1.00D-06 EigRej= -1.00D+00 NBFU= 340 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= 314 315 315 315 315 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -2319.34218005455 -2318.73178660663 0.610393447922 -2316.38185468259 2.349931924038 -2319.81974760690 -3.437892924312 -2319.93028522983 -0.110537622933 -2320.11383004617 -0.183544816331 -2320.24404367101 -0.130213624844 -2320.25779197006 -0.013748299052 -2320.25912156981 -0.001329599751 -2320.26066068401 -0.001539114195 -2320.26082731889 -0.000166634885 -2320.26085307384 -0.000025754944 -2320.26085407126 -0.000000997422 -2320.26085796961 -0.000003898348 -2320.26066923288 0.000188736728 -2320.26067521160 -0.000005978718 -2320.26067098793 0.000004223662 -2320.26067554437 -0.000004556432 -2320.26067600718 -0.000000462819 -2320.26067602132 -0.000000014134 -2320.26067602213 -0.000000000812 -2320.26067602220 -0.000000000069 -2320.26067602232 -0.000000000120 -2320.26067602242 -0.000000000095 -2320.26067602 24 2.314652868850e+03 -1.225736560767e+04 4.223236433566e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 369506 IEndB= 369506 NGot= 939524096 MDV= 939287171 LenX= 939287171 LenY= 939171130 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. -3.09509637e+00 1.70386811e+00 -4.60302238e-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 8 8 8 8 8 8 8 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 -0.047006095 0.023782744 -0.011645718 -0.042621300 0.032923724 0.000701673 -0.018884178 0.006111673 0.005420122 0.069897819 -0.049523944 0.042204923 -0.045527297 0.068850077 0.047615547 0.089512473 -0.035749378 -0.029527937 -0.032909641 0.083361289 -0.039717117 -0.026754736 -0.024433141 -0.090990210 0.047394849 -0.057421546 0.065469518 -0.049861279 -0.049322568 0.069479931 0.091392966 -0.019663285 -0.031451820 0.014664102 0.001758113 0.001081097 -0.015095161 -0.026820773 -0.066138389 -0.033967405 -0.037692953 0.049895014 -0.016788736 0.067747584 0.021550044 -0.032322746 0.055549822 -0.031218580 0.011388803 0.004351505 -0.006551885 0.004615372 -0.002130368 0.005740800 0.002750966 -0.009009215 -0.010392621 -0.006307449 -0.016888259 0.017122294 -0.002370714 0.011151817 0.004181130 0.007110606 -0.008860571 0.009479543 -0.012826183 0.011211254 -0.003098215 0.016058105 -0.001478341 -0.007237392 -0.003661733 -0.002608124 -0.011303352 -0.010204494 0.005757114 -0.000044867 -0.003644660 -0.006885467 -0.013137625 0.003480963 -0.014869100 0.011341350 -0.002781934 -0.016923594 -0.001952142 0.026613800 -0.004989138 0.001536124 0.019983849 -0.001037170 0.001287658 -0.003205249 0.003942016 -0.003794570 -0.007227352 0.001818092 0.002216301 0.001281074 0.000495773 0.002957078 0.002803098 0.000518605 -0.001256290 0.001588327 0.000247315 0.003904760 0.002969180 0.003236058 -0.003866991 0.000461991 0.003492359 0.000140813 0.091392966 0.030878241 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -2320.33193022487 -2320.33233969450 -0.000409469627 -2320.33230271389 0.000036980611 -2320.33234386275 -0.000041148865 -2320.33253632583 -0.000192463075 -2320.33252544832 0.000010877504 -2320.33253643133 -0.000010983011 -2320.33252790304 0.000008528294 -2320.33254129280 -0.000013389755 -2320.33254212662 -0.000000833828 -2320.33254213686 -0.000000010240 -2320.33254213762 -0.000000000758 -2320.33254213780 -0.000000000175 -2320.33254213772 0.000000000071 -2320.33254213771 0.000000000015 -2320.33254214 15 2.312002900928e+03 -1.211479211214e+04 4.153704676075e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 369506 IEndB= 369506 NGot= 939524096 MDV= 939287171 LenX= 939287171 LenY= 939171130 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. (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 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-88.174544 -18.866242 -18.844802 -18.842048 -18.832222 -18.832176 -18.818231 -18.816276 -18.815006 -18.814898 -14.253799 -14.243475 -14.230372 -14.226793 -14.068826 -10.048256 -10.042770 -10.041927 -10.033153 -10.028326 -10.021170 -10.009788 -10.000681 -9.990905 -9.987580 -9.986149 -9.984669 -9.973314 -9.968766 -9.964310 -7.781419 -7.775459 -5.803322 -5.799322 -5.798751 -5.793216 -5.792921 -5.784355 -1.153775 -1.142615 -1.128090 -1.125159 -1.058011 -0.997649 -0.988182 -0.972118 -0.970169 -0.952832 -0.880474 -0.857234 -0.816951 -0.796889 -0.793189 -0.787901 -0.767631 -0.758691 -0.721973 -0.699748 -0.682428 -0.678656 -0.658798 -0.618710 -0.617712 -0.596401 -0.584539 -0.568303 -0.549219 -0.539949 -0.531554 -0.521098 -0.510303 -0.509453 -0.506372 -0.505708 -0.500880 -0.499684 -0.487932 -0.485129 -0.478108 -0.477705 -0.462702 -0.459617 -0.456780 -0.452279 -0.447794 -0.445820 -0.432034 -0.424986 -0.419456 -0.416770 -0.403089 -0.396834 -0.392509 -0.387947 -0.374361 -0.366505 -0.351732 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|31 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74109 1.22727 0.97893 1.00568 1.10251 0.82332 1.79820 1.78883 1.80729 0.21046 0.21196 0.20884 0.70263 0.58280 0.82162 0.55910 0.28948 0.73204 0.74112 1.22724 0.97896 1.00659 1.11079 0.83570 1.79536 1.79656 1.80194 0.21035 0.21032 0.20991 0.67211 0.68463 0.74801 0.40869 0.47683 0.68754 1.13227 0.85936 0.94577 0.89557 1.03659 1.14410 1.27296 0.19986 0.30571 0.42837 1.13275 0.85882 0.98869 0.94750 0.96912 1.15265 1.16519 0.28189 0.35251 0.35128 1.13278 0.85878 0.99208 0.94088 1.08095 0.92030 1.28135 0.34857 0.21305 0.40901 1.13278 0.85880 0.99350 0.93208 0.98876 1.27309 1.01785 0.28339 0.39480 0.31247 1.13279 0.85877 0.99628 0.92874 1.19804 0.88429 1.19410 0.38830 0.18190 0.40157 1.13278 0.85880 0.99371 0.93087 1.05293 1.28334 0.94495 0.35864 0.40021 0.23204 1.13278 0.85879 0.99444 0.93131 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19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 S S O O O O O O O O O N N N N N C C C C C C C C C C C C C C C H H H H H H H 0.407955 0.397356 -0.220567 -0.200391 -0.177728 -0.187527 -0.164779 -0.188273 -0.181524 -0.194109 -0.193601 0.099105 0.005845 0.011380 0.025451 0.021378 0.250709 -0.352749 0.578226 0.282371 0.428759 -0.474239 0.425281 -0.478254 -0.179881 -0.258705 -0.367983 -0.365976 0.290695 -0.566071 -0.625796 0.338021 0.333167 0.273208 0.287879 0.304063 0.310440 0.306861 0.00000 -3.17548557e+00 1.99262472e+00 -4.88751806e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -8.0713 5.0647 -1.2423 9.6094 -207.8483 -215.7682 -191.6354 -5.0041 13.2027 10.8662 -2.7643 -10.6842 13.4486 -5.0041 13.2027 10.8662 -119.9754 87.4480 -15.0713 -28.6307 -43.2296 -24.3471 -19.6861 -14.2428 62.7238 66.3892 -10504.1312 -8291.6475 -2450.9520 -404.4660 -961.9317 -958.2465 -341.0378 -1084.5736 -266.1295 -3338.1080 -2079.2920 -1865.9543 99.4535 -564.4361 -128.9000 0 -2320.3325421 5.085E-9 3.198E-5 -2.0552217,-7.94347,9.9986918,-3.7203919,9.8158898,8.0787614 C01 [X(C15H7N5O9S2)] -3.1754856 1.9926247 -0.4887518 @ -0.000001095 -0.000006807 0.000003191 -0.000005488 0.000002925 -0.000000014 -0.000023909 -0.000081196 0.000008640 0.000064992 -0.000054882 0.000050412 0.000024466 -0.000069060 -0.000025817 0.000015287 0.000001555 0.000001889 -0.000020592 0.000044956 0.000029494 -0.000011637 -0.000011589 -0.000029370 0.000026941 -0.000036577 0.000053640 -0.000010620 -0.000012654 0.000017081 0.000072225 -0.000010351 -0.000017995 0.000019671 -0.000048184 -0.000011761 -0.000073417 0.000139888 0.000014196 0.000004075 -0.000044770 -0.000044191 -0.000004590 0.000046716 -0.000034385 -0.000066432 0.000027349 -0.000015327 -0.000000013 0.000077851 -0.000026647 -0.000025451 0.000042479 -0.000037688 -0.000002312 -0.000072038 -0.000021606 0.000007161 -0.000013247 0.000022981 0.000000962 -0.000011401 0.000009334 -0.000003087 0.000041866 -0.000008589 0.000047755 -0.000030738 0.000002333 -0.000051404 0.000016183 0.000014692 0.000016534 -0.000021769 0.000020542 0.000012841 -0.000014447 -0.000003886 -0.000000081 0.000004429 -0.000017798 -0.000032503 0.000002251 0.000005555 0.000037571 0.000064882 0.000014415 -0.000017735 0.000028682 0.000003407 0.000017193 -0.000023484 0.000009637 -0.000001735 -0.000000176 0.000003772 0.000003608 0.000003415 -0.000003432 -0.000008649 0.000001008 0.000001645 -0.000005107 0.000000762 0.000001226 -0.000002704 0.000003588 -0.000000206 0.000004209 0.000000731 0.000003010 -0.000006933 0.000011854 0.000007620 458.31859999999983 AuxInfo=1/0/N:28,27,26,25,24,22,31,23,21,20,19,17,18,29,30,12,16,15,14,13,10,11,8,9,6,7,4,5,3,2,1/E:(21,22)(23,24)(25,26)(27,28)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,21.1,22.1,23.1,24.1,25.1,26.1,27.1,28.1/rA:38SSOO1O1O1O1O1O1O1O1N2NNNNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;;;;;;;;s4s5;s6s7;s8s9;s10s11;s3;s1;s13s18;s14s17;s15;s19s21;s16;s20s23;s18;s17;s21s25;s23s26;s3s12;s1s2s12;s2s29;s22;s24;s25;s26;s27;s28;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000235685 EM64L-G09RevD.01 17-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C15H7N5O9S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 458.31859999999983 0 1 AuxInfo=1/0/N:28,27,26,25,24,22,31,23,21,20,19,17,18,29,30,12,16,15,14,13,10,11,8,9,6,7,4,5,3,2,1/E:(21,22)(23,24)(25,26)(27,28)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,21.1,22.1,23.1,24.1,25.1,26.1,27.1,28.1/rA:38SSOO1O1O1O1O1O1O1O1N2NNNNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;;;;;;;;s4s5;s6s7;s8s9;s10s11;s3;s1;s13s18;s14s17;s15;s19s21;s16;s20s23;s18;s17;s21s25;s23s26;s3s12;s1s2s12;s2s29;s22;s24;s25;s26;s27;s28;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26017.inp" -scrdir="/scratch/" chk=000235685-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 000235685 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 16 16 16 16 16 16 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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| 0.000149 0.000050 0.074648 0.028057 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.319585e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 3328.7520473705 340 796 340 118 118 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 0 458.31859999999983 AuxInfo=1/0/N:28,27,26,25,24,22,31,23,21,20,19,17,18,29,30,12,16,15,14,13,10,11,8,9,6,7,4,5,3,2,1/E:(21,22)(23,24)(25,26)(27,28)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,21.1,22.1,23.1,24.1,25.1,26.1,27.1,28.1/rA:38SSOO1O1O1O1O1O1O1O1N2NNNNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;;;;;;;;s4s5;s6s7;s8s9;s10s11;s3;s1;s13s18;s14s17;s15;s19s21;s16;s20s23;s18;s17;s21s25;s23s26;s3s12;s1s2s12;s2s29;s22;s24;s25;s26;s27;s28;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.113264 0.000000 5.212883 3.964705 0.000000 4.642352 5.380789 5.021808 0.000000 3.019527 3.514682 4.825581 2.276260 0.000000 8.478271 7.930252 4.076821 7.633609 8.321205 0.000000 7.635961 6.351806 2.690314 7.348043 7.486203 2.283536 0.000000 6.779603 9.523320 9.283378 6.267547 7.127334 10.312969 10.989584 0.000000 6.866559 9.135649 8.545024 4.790699 6.227283 9.651305 10.315641 2.285086 0.000000 8.981540 9.112502 6.400362 4.978849 7.030047 6.317019 7.106669 8.516718 6.632870 0.000000 9.843727 9.803953 6.383602 6.579628 8.386529 4.882205 6.197325 9.492892 7.951821 2.283759 0.000000 2.803596 2.671532 2.430932 3.901167 3.062499 5.897206 4.935183 7.602246 7.145278 7.058474 7.575071 0.000000 3.396523 4.476273 4.890457 1.292839 1.288728 7.889598 7.409400 6.069070 5.017876 6.142062 7.546630 3.208661 0.000000 7.639510 6.796337 2.881980 6.837710 7.336872 1.292414 1.286059 10.183916 9.433246 6.088577 5.045632 4.934695 7.043175 0.000000 6.130975 8.676441 8.362675 5.024591 6.054166 9.604265 10.180531 1.289575 1.288131 7.421643 8.561464 6.734929 4.930392 9.377186 0.000000 8.847368 8.826289 5.688550 5.344913 7.193663 5.084134 6.027209 8.784441 7.130172 1.290379 1.290046 6.666192 6.361674 4.949497 7.753311 0.000000 5.783145 4.974766 1.397657 4.439365 4.888267 3.632827 2.933859 8.814669 7.826698 5.022179 5.025616 3.040301 4.651712 2.550348 7.825101 4.291777 0.000000 1.832754 4.544601 5.546730 3.673001 2.914052 8.286980 7.902723 5.037449 5.039421 7.926293 8.926162 3.237037 2.558511 7.603173 4.310745 7.922163 5.686774 0.000000 2.943878 4.996954 5.427020 2.374881 2.385212 8.054011 7.808765 4.795651 4.175736 6.731907 7.962219 3.431121 1.481410 7.365855 3.779636 6.881294 5.247591 1.424138 0.000000 6.973226 6.296009 2.422755 5.482427 6.223900 2.366797 2.384157 9.271696 8.291635 4.793059 4.170702 4.259454 5.835653 1.484592 8.351251 3.772438 1.425562 6.739955 6.284922 0.000000 4.645147 7.228248 7.229108 4.124997 4.769839 8.942512 9.235058 2.374430 2.378468 7.322110 8.447973 5.398653 3.741216 8.567004 1.487341 7.542500 6.863565 2.823412 2.421751 7.563490 0.000000 4.225987 6.386816 6.329671 2.727678 3.591711 8.379478 8.493195 3.637215 2.765163 6.369210 7.681026 4.590509 2.446101 7.860709 2.487758 6.650372 5.897078 2.469047 1.411146 6.721836 1.401960 0.000000 7.656768 7.441138 4.205769 4.619668 6.161056 4.161366 4.752399 8.555777 7.091159 2.374480 2.377345 5.302372 5.458918 3.757356 7.506519 1.482893 2.808885 6.934803 6.028741 2.419135 7.025347 6.066584 0.000000 7.823764 7.419201 3.717560 5.560860 6.770023 2.774061 3.572074 9.140356 7.947357 3.639901 2.765024 5.255241 6.178299 2.464370 8.196129 2.486691 2.460795 7.298454 6.624855 1.406389 7.631241 6.793534 1.405471 0.000000 2.722766 5.712652 6.571067 4.801790 4.309514 8.851352 8.704133 4.175821 4.797940 8.687706 9.571052 4.335768 3.827700 8.332682 3.781648 8.663977 6.689508 1.420523 2.438811 7.578255 2.419862 2.821463 7.774056 8.073881 0.000000 5.594974 5.057576 2.467814 3.206675 4.042700 4.783500 4.317013 8.211105 6.955300 4.177656 4.802721 3.174217 3.675338 3.830525 7.104297 3.781463 1.415758 5.243065 4.498648 2.450420 6.195576 5.058175 2.425851 2.833516 6.349733 0.000000 4.069795 6.965852 7.362557 5.003324 5.081876 9.189004 9.357464 2.772886 3.652874 8.445911 9.379921 5.320441 4.305034 8.810933 2.502553 8.520904 7.243088 2.466225 2.827364 7.981833 1.411788 2.458954 7.841783 8.252892 1.404000 6.788495 0.000000 6.624174 6.393180 3.741518 3.329336 4.831379 5.005339 5.070597 8.074041 6.549571 2.775812 3.653461 4.418985 4.191511 4.309275 6.930958 2.500257 2.448455 5.946245 4.963024 2.825657 6.285856 5.156998 1.412860 2.462519 6.939928 1.402567 7.113714 0.000000 3.993506 2.611906 1.401208 4.542165 3.781091 5.385561 3.995960 8.882185 8.254761 7.046344 7.386216 1.397742 4.100954 4.245493 7.964239 6.535279 2.425379 4.602311 4.649386 3.692053 6.684498 5.770096 5.081339 4.866147 5.733317 2.891877 6.695892 4.283947 0.000000 1.806124 1.829591 3.544727 4.245272 2.696627 7.171583 6.061230 7.763228 7.466360 8.092882 8.795719 1.318540 3.237946 6.188944 6.945943 7.822471 4.277687 2.884053 3.405940 5.550739 5.502930 4.754169 6.496769 6.542621 4.043166 4.256125 5.238328 5.483268 2.233931 0.000000 4.253552 1.790790 2.433136 5.314902 4.072086 6.437453 4.700767 9.917223 9.314466 8.110749 8.534430 2.372077 4.759656 5.230386 8.997944 7.658099 3.568528 5.276636 5.445173 4.813249 7.646153 6.701327 6.214115 6.018326 6.468674 3.943749 7.571904 5.338440 1.382865 2.492120 0.000000 5.117984 6.944858 6.562584 2.381184 3.873465 8.437750 8.653594 3.983462 2.441671 5.589953 7.108091 5.118510 2.629367 7.936143 2.705208 6.038673 5.925841 3.458211 2.177546 6.679417 2.175808 1.093164 5.642640 6.553417 3.914592 4.909431 3.449828 4.739019 6.139458 5.412368 7.095372 0.000000 8.772236 8.408990 4.594910 6.566183 7.839299 2.476721 3.851340 9.685270 8.541080 3.985966 2.443136 6.216243 7.204579 2.658839 8.814550 2.706218 3.452430 8.208595 7.562496 2.174096 8.366677 7.631153 2.179104 1.092926 8.883071 3.926363 8.983550 3.453237 5.821240 7.522170 6.965591 7.373818 0.000000 2.762108 5.800000 6.948088 5.774727 5.006974 9.224211 8.990305 4.835401 5.768881 9.640609 10.391585 4.688624 4.720258 8.721375 4.663427 9.532060 7.245515 2.170269 3.428574 8.120886 3.414106 3.915075 8.570447 8.736416 1.094227 7.071662 2.164702 7.777454 6.058422 4.252011 6.685072 5.008062 9.518274 0.000000 4.910928 4.306491 2.724514 2.571331 3.045639 5.749305 5.021866 8.096026 6.854574 4.829849 5.768547 2.763831 2.881092 4.722398 6.953861 4.657556 2.177942 4.678426 3.929047 3.443486 5.921264 4.687244 3.415989 3.925946 5.923033 1.092446 6.476057 2.159760 2.603060 3.595365 3.449997 4.597556 5.018795 6.650378 0.000000 4.903575 7.881086 8.255207 6.062103 6.159118 9.813028 10.110058 2.435924 3.983160 9.243486 10.077418 6.251877 5.396725 9.538665 2.705674 9.298253 8.148606 3.463248 3.919963 8.794475 2.172505 3.440230 8.682043 9.037607 2.185943 7.767462 1.092806 8.051983 7.629649 6.163469 8.513888 4.340779 9.694193 2.519004 7.514202 0.000000 6.825707 6.773977 4.639027 2.852652 4.676193 6.067416 6.145063 7.846323 6.103683 2.445929 3.989552 4.950997 3.953859 5.401231 6.636316 2.710028 3.443445 5.996744 4.830575 3.917991 6.091014 4.881121 2.176259 3.445783 7.006139 2.176291 7.071947 1.092481 4.960793 5.855029 5.918779 4.274909 4.347280 7.932057 2.500419 8.029974 0.000000 5.295365 2.534103 2.818447 6.129478 4.957817 6.601556 4.621790 10.968361 10.293029 8.533396 8.849541 3.412969 5.689542 5.349747 10.027934 8.031219 3.964890 6.357421 6.477521 5.079402 8.697298 7.713261 6.593635 6.310589 7.554659 4.451491 8.653664 5.805161 2.226503 3.563488 1.086391 8.042199 7.204280 7.754122 4.051424 9.596087 6.420352 0.000000 C15H7N5O9S2 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 0 458.31859999999983 AuxInfo=1/0/N:28,27,26,25,24,22,31,23,21,20,19,17,18,29,30,12,16,15,14,13,10,11,8,9,6,7,4,5,3,2,1/E:(21,22)(23,24)(25,26)(27,28)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,21.1,22.1,23.1,24.1,25.1,26.1,27.1,28.1/rA:38SSOO1O1O1O1O1O1O1O1N2NNNNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;;;;;;;;s4s5;s6s7;s8s9;s10s11;s3;s1;s13s18;s14s17;s15;s19s21;s16;s20s23;s18;s17;s21s25;s23s26;s3s12;s1s2s12;s2s29;s22;s24;s25;s26;s27;s28;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1369504 0.0973575 0.0676936 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= 21736 NPrTT= 113245 LenC2= 16817 LenP2D= 50564. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 340 RedAO= T EigKep= 3.62D-04 NBF= 340 NBsUse= 340 1.00D-06 EigRej= -1.00D+00 NBFU= 340 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= 314 314 315 315 315 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -2319.31655789600 -2318.41633100097 0.900226895029 -2312.50815683158 5.908174169394 -2317.70339886219 -5.195242030616 -2313.99535287828 3.708045983910 -2320.16155955982 -6.166206681536 -2319.98146661180 0.180092948019 -2317.93854462791 2.042921983891 -2317.93840898300 0.000135644908 -2313.86706497679 4.071344006210 -2313.05568433312 0.811380643671 -2293.17379155465 19.881892778470 -2316.61672486750 -23.442933312846 -2313.46956651805 3.147158349450 -2319.09985927369 -5.630292755640 -2319.85945012877 -0.759590855079 -2319.93912919232 -0.079679063559 -2320.17862898078 -0.239499788458 -2320.29087606408 -0.112247083294 -2320.31436874682 -0.023492682746 -2320.32813333830 -0.013764591479 -2320.33194494755 -0.003811609247 -2320.33214618167 -0.000201234117 -2320.33239669578 -0.000250514111 -2320.33244693370 -0.000050237926 -2320.33247811390 -0.000031180200 -2320.33249745354 -0.000019339637 -2320.33251902151 -0.000021567970 -2320.33252782150 -0.000008799992 -2320.33253344459 -0.000005623087 -2320.33253398899 -0.000000544399 -2320.33253408444 -0.000000095451 -2320.33253410248 -0.000000018035 -2320.33253410663 -0.000000004149 -2320.33253410723 -0.000000000608 -2320.33253410727 -0.000000000033 -2320.33253410735 -0.000000000086 -2320.33253411 37 2.312002908669e+03 -1.211479235564e+04 4.153704865492e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 370054 IEndB= 370054 NGot= 939524096 MDV= 939286623 LenX= 939286623 LenY= 939170582 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= 939523372 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= 650000000 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= 2.62D-14 1.00D-09 XBig12= 1.78D+03 1.65D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 2.62D-14 1.00D-09 XBig12= 1.82D+03 1.06D+01. 114 vectors produced by pass 2 Test12= 2.62D-14 1.00D-09 XBig12= 4.15D+00 1.68D-01. 114 vectors produced by pass 3 Test12= 2.62D-14 1.00D-09 XBig12= 1.13D-02 1.05D-02. 114 vectors produced by pass 4 Test12= 2.62D-14 1.00D-09 XBig12= 7.87D-06 1.72D-04. 50 vectors produced by pass 5 Test12= 2.62D-14 1.00D-09 XBig12= 1.34D-09 2.61D-06. 3 vectors produced by pass 6 Test12= 2.62D-14 1.00D-09 XBig12= 2.25D-13 3.49D-08. 2 vectors produced by pass 7 Test12= 2.62D-14 1.00D-09 XBig12= 5.42D-16 1.69D-09. InvSVY: IOpt=1 It= 1 EMax= 8.53D-14 Solved reduced A of dimension 625 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 301.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 300.341 -17.890 398.810 -12.392 4.595 204.433 578.911 -7.0391017 .138 -23.471 18.692 527.528 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7197.800S 2017-12-17T06:09:48.000+01:00 -88.18056 -88.17454 -18.86624 -18.84480 -18.84206 -18.83222 -18.83217 -18.81824 -18.81628 -18.81501 -18.81491 -14.25381 -14.24347 -14.23038 -14.22680 -14.06879 -10.04825 -10.04275 -10.04193 -10.03316 -10.02833 -10.02117 -10.00979 -10.00069 -9.99090 -9.98758 -9.98615 -9.98466 -9.97332 -9.96878 -9.96432 -7.78141 -7.77546 -5.80331 -5.79932 -5.79874 -5.79321 -5.79291 -5.78435 -1.15378 -1.14261 -1.12809 -1.12516 -1.05801 -0.99765 -0.98818 -0.97212 -0.97017 -0.95282 -0.88047 -0.85725 -0.81695 -0.79689 -0.79318 -0.78790 -0.76763 -0.75869 -0.72197 -0.69975 -0.68243 -0.67866 -0.65880 -0.61871 -0.61771 -0.59640 -0.58454 -0.56830 -0.54922 -0.53995 -0.53155 -0.52110 -0.51031 -0.50946 -0.50637 -0.50571 -0.50088 -0.49968 -0.48793 -0.48513 -0.47811 -0.47771 -0.46270 -0.45962 -0.45678 -0.45228 -0.44779 -0.44582 -0.43203 -0.42498 -0.41945 -0.41677 -0.40309 -0.39683 -0.39251 -0.38795 -0.37436 -0.36650 -0.35173 -0.33082 -0.31468 -0.31274 -0.30628 -0.30227 -0.29790 -0.29579 -0.29193 -0.29017 -0.28730 -0.28257 -0.28118 -0.27591 -0.27308 -0.26984 -0.26869 -0.26544 -0.25287 -0.25192 -0.24363 -0.18228 -0.17155 -0.15460 -0.15180 -0.11582 -0.10462 -0.09536 -0.08656 -0.07113 -0.06996 -0.06317 -0.04338 -0.02737 0.00396 0.01563 0.02952 0.03372 0.03981 0.05145 0.05342 0.07000 0.07846 0.08590 0.08925 0.10420 0.11102 0.11203 0.12081 0.12357 0.12917 0.13350 0.14103 0.14321 0.14831 0.16002 0.16709 0.17179 0.17715 0.18302 0.19398 0.19929 0.20444 0.20920 0.21723 0.22589 0.23208 0.23847 0.25496 0.25725 0.25906 0.26358 0.26540 0.27143 0.27275 0.27737 0.28445 0.29048 0.29165 0.30082 0.30232 0.30347 0.30979 0.31839 0.32336 0.32609 0.32928 0.33181 0.33459 0.33749 0.33776 0.34503 0.34843 0.34969 0.35813 0.36367 0.37135 0.38156 0.38651 0.39563 0.40139 0.40736 0.41503 0.42746 0.42939 0.43309 0.44461 0.45365 0.46208 0.46932 0.47733 0.47865 0.48988 0.49778 0.50232 0.50847 0.51025 0.51784 0.51827 0.52707 0.53086 0.53503 0.54021 0.54327 0.55124 0.55591 0.55944 0.56889 0.57411 0.59113 0.59971 0.60204 0.60724 0.61141 0.61719 0.63181 0.63896 0.64260 0.65039 0.65782 0.66726 0.66987 0.67904 0.68314 0.68923 0.70457 0.71302 0.71659 0.72113 0.74230 0.74850 0.75533 0.77064 0.77407 0.78658 0.78898 0.79455 0.80174 0.80974 0.81960 0.83402 0.84012 0.84881 0.86014 0.87343 0.88789 0.91168 0.91579 0.91869 0.94233 0.94354 0.94903 0.96835 0.98139 0.99868 1.00230 1.02391 1.04831 1.06255 1.07218 1.08592 1.10566 1.16886 1.18929 1.21794 1.22669 1.25645 1.27820 1.31216 1.32068 1.35030 1.36971 1.39103 1.41213 1.43880 1.51954 1.53231 1.55180 1.56143 1.69594 1.70935 1.73192 1.74562 1.77066 5.03391 5.04019 5.07064 5.09426 5.14676 5.21102 7.30060 7.46805 22.19014 22.20776 22.32453 22.42160 22.48408 22.49834 22.50631 22.55013 22.57848 22.59001 22.60642 22.62174 22.65921 22.70340 22.72624 31.29596 31.30813 31.32231 31.33700 31.47635 41.41536 41.42313 41.43301 41.43614 41.50449 41.51196 41.52803 41.53014 41.54705 191.54332 191.74129 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 O O O O O O O O O N N N N N C C C C C C C C C C C C C C C H H H H H H H 0.407811 0.397243 -0.220576 -0.200351 -0.177724 -0.187478 -0.164770 -0.188286 -0.181546 -0.194079 -0.193575 0.098943 0.005757 0.011341 0.025428 0.021379 0.250747 -0.352655 0.578183 0.282530 0.428859 -0.474368 0.425150 -0.478354 -0.179859 -0.258877 -0.368050 -0.365959 0.290659 -0.565670 -0.625678 0.338057 0.333202 0.273210 0.287948 0.304085 0.310463 0.306860 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 27 28 29 30 31 S S O O O O O O O O O N N N N N C C C C C C C C C C C C C C C 0.407811 0.397243 -0.220576 -0.200351 -0.177724 -0.187478 -0.164770 -0.188286 -0.181546 -0.194079 -0.193575 0.098943 0.005757 0.011341 0.025428 0.021379 0.250747 -0.352655 0.578183 0.282530 0.428859 -0.136310 0.425150 -0.145152 0.093351 0.029071 -0.063965 -0.055496 0.290659 -0.565670 -0.318818 0.00000 -2.28917833e+00 -2.99363228e+00 -2.99286300e-01 3.00341255e+02 -1.78902778e+01 3.98809700e+02 -1.23924823e+01 4.59547002e+00 2.04433298e+02 -6.0546 -2.1791 0.0010 0.0015 0.0018 1.7614 6.1159 11.2094 27.2323 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 5.3407 11.1853 27.2305 30.6016 38.0104 46.2596 50.0661 54.9544 66.6098 76.3731 85.8165 107.3406 143.4455 151.1699 154.0552 155.5869 176.3202 186.8928 198.0747 208.9998 242.2178 265.4627 287.4788 305.8168 308.5153 333.8237 342.9643 350.6821 359.9417 393.7911 428.3176 430.9029 444.3379 479.7882 491.6347 493.3328 507.6433 511.1244 515.8775 552.7606 588.4901 597.1479 622.6344 637.7263 644.0501 650.5741 658.1576 668.7890 694.8178 700.1964 712.7137 714.3869 736.6281 742.3784 749.4563 755.1814 757.7254 762.6108 814.7191 848.4557 857.2683 868.9588 876.8050 922.2404 946.5406 951.3153 962.6465 992.4183 997.7916 1023.8729 1052.6040 1085.2192 1110.2374 1115.8084 1127.0942 1142.7746 1143.3001 1199.4589 1203.2078 1211.0726 1215.4408 1224.1567 1249.6329 1251.4539 1261.1345 1355.2385 1362.7869 1370.2356 1376.4115 1395.4974 1405.9645 1408.5623 1423.6215 1435.0421 1450.3786 1459.7915 1502.1854 1579.5278 1592.8822 1594.3840 1606.1517 3161.0175 3177.4814 3186.5262 3189.3405 3191.2812 3196.5373 3261.4589 12.6006 12.2434 12.4965 11.0909 14.8559 11.6850 13.9555 15.4796 11.2456 12.3778 9.8285 9.0958 14.7312 7.2086 8.5995 6.0709 12.3212 14.1704 11.8004 12.3755 9.0507 8.9628 8.5537 8.8997 9.2332 13.1499 11.2074 11.9414 13.4189 9.9326 4.0592 4.5681 7.6757 8.0795 6.8072 7.6971 6.7715 6.5671 5.3440 9.1511 7.7280 7.0745 9.3989 8.9973 7.8534 8.7465 8.0104 7.6358 9.9080 4.5514 5.3927 6.0187 5.6136 4.7940 3.1952 4.5835 11.8261 3.3018 5.1233 1.4442 1.3845 8.6571 7.8284 10.3930 4.9594 1.5146 1.4819 1.3388 1.3667 6.0702 2.2289 1.6529 3.3605 6.4369 1.8886 1.3362 1.4168 10.7166 9.2856 9.2863 7.4044 3.9255 1.7065 1.4318 4.2510 4.7110 6.8605 9.6657 12.0205 10.8874 10.0469 7.0996 6.2617 8.2439 2.8202 3.0566 7.8127 8.8483 9.2674 7.1353 7.4504 1.0908 1.0898 1.0921 1.0924 1.0961 1.0964 1.0972 0.0002 0.0009 0.0055 0.0061 0.0126 0.0147 0.0206 0.0275 0.0294 0.0425 0.0426 0.0617 0.1786 0.0971 0.1202 0.0866 0.2257 0.2916 0.2728 0.3185 0.3129 0.3721 0.4165 0.4904 0.5178 0.8634 0.7767 0.8652 1.0243 0.9075 0.4388 0.4997 0.8929 1.0958 0.9694 1.1037 1.0281 1.0108 0.8379 1.6474 1.5769 1.4863 2.1468 2.1559 1.9193 2.1811 2.0444 2.0122 2.8182 1.3147 1.6139 1.8098 1.7947 1.5567 1.0574 1.5401 4.0005 1.1314 2.0036 0.6125 0.5995 3.8514 3.5459 5.2081 2.6179 0.8076 0.8091 0.7769 0.8017 3.7492 1.4550 1.1469 2.4406 4.7218 1.4136 1.0282 1.0912 9.0840 7.9203 8.0248 6.4448 3.4659 1.5701 1.3211 3.9835 5.0979 7.5069 10.6923 13.4175 12.4920 11.7013 8.2992 7.4771 10.0026 3.4954 3.8377 10.3871 13.0066 13.8540 10.6867 11.3241 6.4219 6.4828 6.5334 6.5468 6.5772 6.6006 6.8761 0.3832 0.1343 0.1668 1.7518 0.8508 0.4655 0.0509 0.1288 1.8813 1.3953 1.8487 3.7068 3.5241 2.4363 5.3228 1.6136 1.1704 0.6187 1.8661 9.9001 0.1635 2.4177 0.3947 1.0230 0.0740 1.7337 0.0500 1.2843 1.0936 1.5891 1.3148 0.6821 0.9961 1.9510 5.8979 16.3107 6.5376 4.7068 3.0299 3.1292 0.6204 10.9540 11.2423 1.9911 18.6335 6.6919 11.7354 18.1813 10.0353 24.7540 9.9977 14.6939 1.2819 3.5149 29.7493 27.3936 16.1976 18.2968 6.6365 41.9173 28.2247 31.0070 24.3642 82.0250 86.1096 31.9556 29.2315 0.5708 0.7284 33.0217 46.3859 15.1915 8.5712 2.8836 37.2969 48.0007 40.0689 287.7504 284.0033 129.4559 472.4264 196.4083 5.7985 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