Gaussian 09 GINC-KIMIK2024 CBGUSER 000254973 EM64L-G09RevD.01 13-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA)GFInput nosymm 365.6655999999998 0 1 AuxInfo=1/0/N:22,18,20,17,21,15,14,23,19,16,24,1,13,10,12,11,9,6,5,7,8,3,4,2/E:(20,21)/CRV:3.3,5.3,8.3,9.3,11.3,14.2,15.2,16.2,20.1,21.1/rA:38ClSOOOOO1O1NN2N2N2NCCCCCC3C3C3CC3C3HHHHHHHHHHHHHH/rB:;;s2;;;s2;s2;;;;;;s4;s5s14;s3s9s14;s3s15;s6s17;s9s11;s9s10;s10s19;s2;s12s13s21;s1s11s12;s14;s15;s16;s17;s18;s18;s5;s20;s6;s22;s22;s22;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13364.inp" -scrdir="/scratch/" chk=000254973.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 000254973 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 35 32 16 16 16 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 2 2 2 2 3 3 4 5 5 6 6 9 9 9 10 10 11 11 12 12 13 13 13 14 14 14 15 15 16 17 17 18 18 19 20 21 22 22 22 24 4 7 8 22 16 17 14 15 31 18 33 16 19 20 20 21 19 24 23 24 23 37 38 15 16 25 17 26 27 18 28 29 30 21 32 23 34 35 36 1.723 1.7349 1.4373 1.43 1.7197 1.427 1.4642 1.4124 1.4155 0.9825 1.4278 0.9847 1.4836 1.3973 1.4385 1.3353 1.4057 1.376 1.3642 1.3864 1.3661 1.3643 1.0104 1.0099 1.5526 1.5575 1.1205 1.544 1.1174 1.119 1.535 1.1125 1.1058 1.1088 1.4391 1.0838 1.4283 1.1156 1.1023 1.1015 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A68 A69 A70 4 4 4 7 7 8 16 2 15 18 16 16 19 20 19 23 23 23 37 4 4 4 15 15 16 5 5 5 14 14 17 3 3 3 9 9 14 3 3 3 15 15 18 6 6 6 17 17 29 9 9 11 9 9 10 10 10 19 2 2 2 34 34 35 12 12 13 1 1 11 2 2 2 2 2 2 3 4 5 6 9 9 9 10 11 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 7 8 22 8 22 22 17 14 31 33 19 20 20 21 24 24 37 38 38 15 16 25 16 25 25 14 17 26 17 26 26 9 14 27 14 27 27 15 18 28 18 28 28 17 29 30 29 30 30 11 21 21 10 32 32 19 23 23 34 35 36 35 36 36 13 21 21 11 12 12 104.3641 103.3489 100.2472 121.7519 112.2547 111.7096 111.7791 118.7633 112.2063 109.8163 125.2513 128.51 106.2144 106.0374 112.3675 118.1445 120.3251 120.8992 118.7679 108.7414 105.4509 111.7129 105.4148 111.3196 113.7977 112.0624 111.0719 102.7846 105.9413 111.2459 113.9049 105.7759 108.688 107.3617 111.3908 109.9422 113.3135 107.9043 105.8959 104.6321 113.509 112.9672 111.2173 109.8609 109.96 103.1796 111.6288 111.7514 110.1392 129.4824 105.7612 124.7554 111.9694 120.7741 127.2469 110.0127 132.7762 117.2109 113.2151 113.9906 114.1258 104.6698 104.4286 105.4181 118.2657 118.6807 123.0535 115.5015 115.6577 128.8406 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 7 8 22 4 4 4 7 7 7 8 8 8 17 17 17 16 16 16 2 2 2 31 31 31 33 33 33 19 19 19 20 20 20 16 16 20 20 16 16 19 19 21 21 20 20 24 24 19 19 24 24 23 23 37 37 38 38 4 4 4 16 16 16 25 25 25 4 4 4 15 15 15 25 25 25 5 5 5 14 14 14 26 26 26 3 3 3 15 15 15 28 28 28 9 9 11 11 10 10 19 19 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 19 19 19 19 21 21 21 21 4 4 4 22 22 22 22 22 22 22 22 22 16 16 16 17 17 17 14 14 14 15 15 15 18 18 18 16 16 16 16 16 16 19 19 19 19 20 20 20 20 20 20 21 21 19 19 24 24 23 23 24 24 23 23 23 23 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 21 21 21 21 23 23 23 23 14 14 14 34 35 36 34 35 36 34 35 36 9 14 27 15 18 28 15 16 25 14 17 26 17 29 30 3 14 27 3 14 27 11 21 11 21 10 32 10 32 9 32 19 23 9 21 1 12 13 21 1 11 12 21 12 21 5 17 26 5 17 26 5 17 26 3 9 27 3 9 27 3 9 27 3 18 28 3 18 28 3 18 28 6 29 30 6 29 30 6 29 30 10 23 10 23 12 13 12 13 -4.8884 -133.1371 111.444 -66.6021 52.9027 174.1119 43.6634 163.1682 -75.6226 -175.538 -56.0332 65.176 120.3705 0.6573 -122.2638 -3.773 118.0885 -124.3139 118.8451 -128.5116 -4.4091 -54.5692 63.7089 -174.1012 -64.6104 58.6289 176.0975 166.5667 -75.5123 50.9488 -11.3861 106.5349 -127.004 1.3385 -179.0149 179.6703 -0.683 178.9307 -0.0168 0.6717 -178.2758 -0.3458 178.5182 -0.1045 -179.9548 179.5072 -0.0789 -179.9815 0.1579 179.9976 0.1532 179.9368 -0.2028 179.6371 -0.5258 0.659 -179.5039 -130.8007 107.9187 -16.3595 116.5321 -4.7485 -129.0267 -7.3112 -128.5917 107.13 -112.2887 131.5605 6.972 2.6719 -113.4789 121.9326 124.933 8.7822 -115.8063 -116.6586 126.3138 -1.4927 5.2584 -111.7692 120.4244 127.8626 10.8349 -116.9715 74.0313 -48.2226 -172.0694 -167.7743 69.9718 -53.8751 -39.0671 -161.321 74.8322 0.5115 -179.612 -179.8204 0.056 179.7518 -0.0847 -0.0901 -179.9265 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 221 228 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= 16290 NPrTT= 82354 LenC2= 13736 LenP2D= 42274. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 1.54D-03 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 221 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00116 0.00327 0.00419 0.00521 0.00707 0.01095 0.01261 0.01401 0.01589 0.01682 0.01706 0.01817 0.01859 0.01979 0.02151 0.02164 0.02166 0.02398 0.03081 0.03442 0.03956 0.04081 0.04779 0.05013 0.05145 0.05439 0.05551 0.05789 0.05962 0.06254 0.06312 0.07017 0.07116 0.07312 0.07482 0.08051 0.08207 0.08907 0.10391 0.10925 0.11656 0.13728 0.14487 0.14625 0.15732 0.15905 0.15988 0.16002 0.16042 0.16140 0.16206 0.16558 0.16959 0.17477 0.18196 0.19266 0.19551 0.21530 0.22219 0.23032 0.23976 0.24788 0.24960 0.25004 0.25025 0.25063 0.25320 0.25604 0.26821 0.27305 0.27601 0.29490 0.31514 0.31599 0.31777 0.32128 0.32362 0.32535 0.32766 0.32850 0.33096 0.33402 0.33462 0.33670 0.34105 0.35076 0.35565 0.38355 0.38708 0.40196 0.40857 0.42181 0.43214 0.44382 0.45282 0.45938 0.45998 0.46242 0.49054 0.49541 0.50455 0.50673 0.51013 0.52129 0.55762 0.59936 0.70162 1.03517 RFO step: Lambda=-9.75407755D-08. 1 2 3 0.00127801 0.00000109 0.00000000 0.00000073 0.00000015 0.00000015 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 A62 A63 A64 A65 A66 A67 A68 A69 A70 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 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 3.44684 3.67342 3.06754 3.04150 3.58441 2.77618 2.85852 2.75585 2.76798 1.87498 2.76524 1.87667 2.77945 2.63641 2.66316 2.54222 2.65538 2.58602 2.56188 2.60276 2.54380 2.57462 1.92467 1.92465 2.94654 2.96447 2.09706 2.90646 2.07790 2.08988 2.90314 2.08319 2.09816 2.08439 2.68475 2.05248 2.69660 2.08485 2.07562 2.07732 1.85161 1.85234 1.70830 2.12179 1.92760 1.94990 1.88582 1.96388 1.91625 1.87744 2.17603 2.24810 1.85902 1.81906 1.93217 2.06049 2.09088 2.08270 2.10959 1.92726 1.88956 1.92849 1.82750 1.92213 1.96640 1.95195 1.96083 1.83263 1.80095 1.93492 1.98636 1.86888 1.86250 1.94502 2.00943 1.87929 1.89967 1.80631 1.89973 1.83146 2.01431 1.96927 1.92817 1.92670 1.94983 1.84386 1.92775 1.91898 1.89463 2.24178 1.83806 2.20334 1.96957 2.12235 2.18957 1.93904 2.31059 2.03351 1.82987 1.83835 1.85196 1.98298 1.97356 1.97034 2.07447 2.06684 2.14187 2.00174 2.01151 2.26994 -0.05690 -2.33611 1.93294 -1.05896 1.03819 3.13143 0.86958 2.96673 -1.22321 -2.99486 -0.89771 1.19553 2.45011 0.28957 -1.78213 -0.59192 1.55909 -2.65993 2.20813 -2.08379 0.07727 -1.18089 0.83491 3.00258 -0.87678 1.27557 -2.95065 2.76754 -1.44824 0.67400 -0.36411 1.70329 -2.45766 -0.00265 -3.13966 3.13086 -0.00615 3.13808 0.05577 0.00501 -3.07730 -0.00149 3.07811 -0.00260 -3.13404 -3.12796 0.00815 3.12915 -0.01241 -3.13788 0.00622 -3.13594 0.00562 3.14091 -0.00330 0.00422 -3.13999 -2.61232 1.55952 -0.57345 1.64058 -0.47076 -2.60374 -0.47772 -2.58906 1.56115 -1.93534 2.27689 0.16572 0.12085 -1.95011 2.22191 2.20974 0.13877 -1.97240 -1.46122 2.74848 0.50868 0.64408 -1.42941 2.61397 2.74217 0.66868 -1.57113 0.99538 -1.16974 3.02291 3.01636 0.85124 -1.23930 -1.00681 3.11125 1.02072 0.00560 3.13881 -3.13155 0.00167 3.12181 -0.01717 -0.00920 3.13500 -0.00002 -0.00001 0.00003 0.00000 -0.00003 0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00002 0.00000 0.00002 0.00002 -0.00002 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00003 0.00005 0.00001 0.00001 -0.00002 -0.00001 0.00000 -0.00004 -0.00001 0.00008 -0.00008 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00004 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00001 0.00001 0.00002 0.00002 0.00000 0.00002 0.00001 -0.00002 -0.00002 0.00000 -0.00002 -0.00001 0.00000 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0.00026 0.00028 0.00025 0.00021 0.00023 0.00027 0.00023 0.00025 -0.00063 -0.00056 -0.00052 -0.00066 -0.00059 -0.00055 -0.00066 -0.00059 -0.00055 0.00017 0.00000 0.00003 0.00028 0.00011 0.00014 0.00022 0.00005 0.00007 0.00010 0.00004 0.00015 0.00010 0.00004 0.00016 0.00007 0.00000 0.00012 0.00004 0.00005 0.00002 0.00003 -0.00006 -0.00001 -0.00007 -0.00002 -0.00016 -0.00018 0.00009 0.00004 -0.00009 -0.00011 0.00000 0.00008 0.00002 0.00001 -0.00003 0.00000 0.00001 0.00002 -0.00004 0.00004 -0.00001 -0.00006 0.00004 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00004 0.00000 0.00002 0.00005 0.00003 0.00002 -0.00003 0.00001 0.00002 0.00001 0.00000 -0.00001 0.00001 0.00004 -0.00001 0.00000 -0.00007 0.00000 0.00015 -0.00003 0.00010 -0.00012 0.00004 0.00000 -0.00019 -0.00009 0.00015 -0.00016 0.00001 -0.00002 0.00002 0.00003 0.00001 -0.00002 0.00001 -0.00022 0.00014 -0.00009 0.00004 0.00016 -0.00003 0.00017 -0.00007 -0.00007 0.00005 -0.00012 0.00005 0.00005 0.00006 -0.00007 -0.00005 0.00000 0.00001 0.00009 -0.00009 0.00009 -0.00009 -0.00010 0.00012 0.00000 -0.00007 -0.00007 0.00013 -0.00004 0.00003 0.00000 -0.00001 0.00001 0.00001 0.00002 -0.00004 0.00002 -0.00001 0.00000 0.00006 0.00001 -0.00004 0.00013 -0.00010 -0.00005 -0.00001 -0.00001 0.00002 -0.00003 0.00007 -0.00004 -0.00006 0.00002 0.00009 -0.00113 -0.00096 -0.00103 -0.00111 -0.00094 -0.00100 -0.00117 -0.00100 -0.00106 -0.00010 -0.00010 -0.00011 0.00029 0.00019 0.00033 0.00047 0.00048 0.00047 0.00246 0.00259 0.00255 0.00073 0.00084 0.00081 -0.00052 -0.00044 -0.00047 -0.00083 -0.00075 -0.00078 -0.00024 0.00046 0.00001 0.00071 -0.00006 0.00022 -0.00033 -0.00005 -0.00021 -0.00050 0.00067 0.00028 0.00069 -0.00014 0.00006 0.00008 0.00009 -0.00003 0.00002 0.00000 -0.00007 0.00006 -0.00005 0.00007 0.00042 0.00038 0.00036 0.00034 0.00030 0.00028 0.00027 0.00024 0.00021 0.00004 -0.00003 0.00000 -0.00012 -0.00020 -0.00017 0.00008 0.00001 0.00004 -0.00057 -0.00047 -0.00046 -0.00036 -0.00026 -0.00025 -0.00045 -0.00035 -0.00034 0.00072 0.00071 0.00062 0.00072 0.00071 0.00061 0.00060 0.00060 0.00050 -0.00088 -0.00055 -0.00020 0.00013 0.00039 0.00026 -0.00003 -0.00015 -0.00022 -0.00024 0.00011 0.00003 -0.00019 -0.00008 0.00000 0.00017 0.00014 0.00001 0.00003 0.00001 -0.00001 0.00010 -0.00010 0.00003 0.00000 -0.00008 0.00008 -0.00003 -0.00002 0.00000 0.00000 0.00001 -0.00001 0.00005 -0.00003 0.00004 -0.00002 0.00001 -0.00002 -0.00001 0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00001 -0.00003 0.00007 0.00019 -0.00011 0.00019 -0.00024 -0.00006 0.00006 -0.00020 -0.00011 0.00019 -0.00020 0.00002 -0.00004 0.00001 0.00006 0.00004 -0.00006 0.00001 -0.00026 0.00020 -0.00009 0.00004 0.00018 -0.00006 0.00027 -0.00008 -0.00011 0.00005 -0.00017 0.00005 0.00000 -0.00001 0.00011 0.00001 0.00000 -0.00011 -0.00004 0.00008 0.00005 0.00000 -0.00016 0.00008 0.00003 -0.00002 0.00001 0.00011 -0.00013 0.00000 0.00001 -0.00006 0.00005 0.00003 0.00010 -0.00013 0.00005 -0.00002 -0.00002 -0.00003 -0.00004 -0.00008 0.00023 -0.00010 0.00000 -0.00003 -0.00001 0.00004 0.00004 0.00004 -0.00008 0.00046 0.00057 0.00073 -0.00131 -0.00109 -0.00115 -0.00120 -0.00098 -0.00104 -0.00142 -0.00119 -0.00125 0.00077 0.00076 0.00083 -0.00043 -0.00040 -0.00025 0.00134 0.00135 0.00135 0.00262 0.00281 0.00275 0.00117 0.00132 0.00131 -0.00077 -0.00078 -0.00090 -0.00123 -0.00123 -0.00136 -0.00038 0.00029 -0.00001 0.00066 0.00010 0.00010 -0.00029 -0.00029 -0.00022 -0.00021 0.00065 0.00025 0.00075 -0.00006 0.00015 -0.00011 0.00003 -0.00004 -0.00010 0.00016 -0.00010 -0.00002 0.00005 0.00012 0.00072 0.00064 0.00064 0.00059 0.00052 0.00051 0.00054 0.00047 0.00047 -0.00059 -0.00059 -0.00052 -0.00078 -0.00078 -0.00072 -0.00057 -0.00058 -0.00051 -0.00040 -0.00047 -0.00043 -0.00008 -0.00015 -0.00012 -0.00023 -0.00031 -0.00027 0.00082 0.00075 0.00077 0.00082 0.00075 0.00077 0.00067 0.00060 0.00062 -0.00084 -0.00050 -0.00018 0.00016 0.00033 0.00026 -0.00010 -0.00017 3.44662 3.67319 3.06765 3.04153 3.58422 2.77610 2.85852 2.75602 2.76812 1.87499 2.76527 1.87668 2.77944 2.63652 2.66306 2.54225 2.65538 2.58594 2.56197 2.60273 2.54378 2.57462 1.92467 1.92466 2.94653 2.96453 2.09703 2.90650 2.07787 2.08989 2.90313 2.08317 2.09818 2.08439 2.68473 2.05248 2.69659 2.08487 2.07561 2.07733 1.85158 1.85241 1.70849 2.12168 1.92779 1.94967 1.88576 1.96394 1.91605 1.87734 2.17622 2.24790 1.85904 1.81903 1.93218 2.06055 2.09093 2.08265 2.10960 1.92700 1.88976 1.92840 1.82754 1.92231 1.96634 1.95222 1.96075 1.83252 1.80100 1.93474 1.98641 1.86888 1.86249 1.94513 2.00945 1.87929 1.89956 1.80626 1.89981 1.83151 2.01431 1.96911 1.92825 1.92672 1.94981 1.84387 1.92785 1.91886 1.89463 2.24179 1.83800 2.20338 1.96961 2.12245 2.18944 1.93909 2.31057 2.03349 1.82984 1.83831 1.85188 1.98321 1.97346 1.97033 2.07444 2.06683 2.14191 2.00178 2.01155 2.26985 -0.05644 -2.33554 1.93368 -1.06027 1.03710 3.13028 0.86838 2.96575 -1.22425 -2.99627 -0.89890 1.19428 2.45088 0.29033 -1.78130 -0.59235 1.55868 -2.66018 2.20947 -2.08243 0.07863 -1.17827 0.83772 3.00533 -0.87560 1.27689 -2.94934 2.76677 -1.44902 0.67309 -0.36534 1.70206 -2.45902 -0.00303 -3.13937 3.13085 -0.00548 3.13818 0.05587 0.00472 -3.07759 -0.00171 3.07790 -0.00194 -3.13380 -3.12721 0.00809 3.12930 -0.01252 -3.13785 0.00617 -3.13603 0.00579 3.14082 -0.00332 0.00427 -3.13987 -2.61160 1.56017 -0.57281 1.64117 -0.47025 -2.60322 -0.47718 -2.58859 1.56161 -1.93593 2.27630 0.16519 0.12007 -1.95089 2.22119 2.20916 0.13820 -1.97291 -1.46161 2.74801 0.50824 0.64400 -1.42956 2.61386 2.74193 0.66837 -1.57140 0.99620 -1.16899 3.02368 3.01718 0.85199 -1.23853 -1.00614 3.11185 1.02133 0.00476 3.13831 -3.13173 0.00183 3.12214 -0.01691 -0.00929 3.13483 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000079 0.000014 0.005868 0.001278 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.917121e-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 R40 1 2 2 2 2 3 3 4 5 5 6 6 9 9 9 10 10 11 11 12 12 13 13 13 14 14 14 15 15 16 17 17 18 18 19 20 21 22 22 22 24 4 7 8 22 16 17 14 15 31 18 33 16 19 20 20 21 19 24 23 24 23 37 38 15 16 25 17 26 27 18 28 29 30 21 32 23 34 35 36 1.824 1.9439 1.6233 1.6095 1.8968 1.4691 1.5127 1.4583 1.4648 0.9922 1.4633 0.9931 1.4708 1.3951 1.4093 1.3453 1.4052 1.3685 1.3557 1.3773 1.3461 1.3624 1.0185 1.0185 1.5592 1.5687 1.1097 1.538 1.0996 1.1059 1.5363 1.1024 1.1103 1.103 1.4207 1.0861 1.427 1.1033 1.0984 1.0993 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A68 A69 A70 4 4 4 7 7 8 16 2 15 18 16 16 19 20 19 23 23 23 37 4 4 4 15 15 16 5 5 5 14 14 17 3 3 3 9 9 14 3 3 3 15 15 18 6 6 6 17 17 29 9 9 11 9 9 10 10 10 19 2 2 2 34 34 35 12 12 13 1 1 11 2 2 2 2 2 2 3 4 5 6 9 9 9 10 11 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 7 8 22 8 22 22 17 14 31 33 19 20 20 21 24 24 37 38 38 15 16 25 16 25 25 14 17 26 17 26 26 9 14 27 14 27 27 15 18 28 18 28 28 17 29 30 29 30 30 11 21 21 10 32 32 19 23 23 34 35 36 35 36 36 13 21 21 11 12 12 106.0894 106.131 97.8782 121.5695 110.4434 111.7213 108.0495 112.5218 109.7928 107.5696 124.6774 128.8068 106.5139 104.2247 110.7055 118.0573 119.7988 119.3302 120.8704 110.424 108.2637 110.4946 104.7082 110.1302 112.6663 111.8387 112.3471 105.0022 103.1868 110.8626 113.81 107.079 106.7134 111.4413 115.1321 107.6754 108.8429 103.4937 108.8465 104.9347 115.4112 112.8306 110.4761 110.3917 111.7172 105.6456 110.4517 109.9497 108.5545 128.4447 105.3129 126.2418 112.8483 121.6017 125.4529 111.0989 132.3873 116.5115 104.8437 105.3295 106.1093 113.6165 113.0768 112.8921 118.8585 118.4214 122.7199 114.6913 115.2509 130.0578 -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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 7 8 22 4 4 4 7 7 7 8 8 8 17 17 17 16 16 16 2 2 2 31 31 31 33 33 33 19 19 19 20 20 20 16 16 20 20 16 16 19 19 21 21 20 20 24 24 19 19 24 24 23 23 37 37 38 38 4 4 4 16 16 16 25 25 25 4 4 4 15 15 15 25 25 25 5 5 5 14 14 14 26 26 26 3 3 3 15 15 15 28 28 28 9 9 11 11 10 10 19 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 19 19 19 19 21 21 21 4 4 4 22 22 22 22 22 22 22 22 22 16 16 16 17 17 17 14 14 14 15 15 15 18 18 18 16 16 16 16 16 16 19 19 19 19 20 20 20 20 20 20 21 21 19 19 24 24 23 23 24 24 23 23 23 23 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 21 21 21 21 23 23 23 14 14 14 34 35 36 34 35 36 34 35 36 9 14 27 15 18 28 15 16 25 14 17 26 17 29 30 3 14 27 3 14 27 11 21 11 21 10 32 10 32 9 32 19 23 9 21 1 12 13 21 1 11 12 21 12 21 5 17 26 5 17 26 5 17 26 3 9 27 3 9 27 3 9 27 3 18 28 3 18 28 3 18 28 6 29 30 6 29 30 6 29 30 10 23 10 23 12 13 12 -3.2604 -133.8494 110.7496 -60.674 59.4838 179.4178 49.8233 169.9811 -70.0849 -171.5928 -51.4351 68.4989 140.3811 16.5911 -102.1085 -33.9146 89.329 -152.4028 126.5167 -119.3921 4.4275 -67.6601 47.8371 172.0352 -50.2357 73.0846 -169.0597 158.5686 -82.9781 38.6171 -20.8619 97.5914 -140.8134 -0.1518 -179.8892 179.3853 -0.3521 179.7985 3.1954 0.287 -176.3161 -0.0855 176.3626 -0.1488 -179.5674 -179.2191 0.4669 179.2872 -0.711 -179.7872 0.3562 -179.676 0.3221 179.961 -0.1889 0.2418 -179.9081 -149.6749 89.354 -32.8562 93.9982 -26.9728 -149.1831 -27.3715 -148.3425 89.4472 -110.8866 130.4561 9.4949 6.9243 -111.733 127.3058 126.6085 7.9512 -113.01 -83.7215 157.4763 29.1449 36.9033 -81.8989 149.7697 157.1146 38.3124 -90.019 57.0313 -67.021 173.1999 172.8246 48.7722 -71.0068 -57.6859 178.2617 58.4827 0.3207 179.8408 -179.4243 0.0958 178.8668 -0.9839 -0.527 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 365.6655999999998 AuxInfo=1/0/N:22,18,20,17,21,15,14,23,19,16,24,1,13,10,12,11,9,6,5,7,8,3,4,2/E:(20,21)/CRV:3.3,5.3,8.3,9.3,11.3,14.2,15.2,16.2,20.1,21.1/rA:38ClSOOOOO1O1NN2N2N2NCCCCCC3C3C3CC3C3HHHHHHHHHHHHHH/rB:;;s2;;;s2;s2;;;;;;s4;s5s14;s3s9s14;s3s15;s6s17;s9s11;s9s10;s10s19;s2;s12s13s21;s1s11s12;s14;s15;s16;s17;s18;s18;s5;s20;s6;s22;s22;s22;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.068233 0.000000 7.021940 4.927308 0.000000 5.657101 1.734872 3.285304 0.000000 7.835311 4.464581 3.406272 3.499247 0.000000 9.826853 6.891578 2.933862 5.185669 4.643912 0.000000 4.853354 1.437274 5.171998 2.512513 4.077303 7.372617 0.000000 6.308826 1.429984 5.735786 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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 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 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 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 0.74383 1.22402 0.97465 1.00945 1.09727 0.90089 1.80370 1.78387 1.80095 0.22661 0.22810 0.22743 0.94246 0.69076 0.90092 0.93597 0.54157 0.92333 0.74092 1.22756 0.97459 1.00713 1.17746 0.31683 1.80100 1.79810 1.80041 0.20748 0.20887 0.20791 0.76283 0.72260 0.75440 0.26051 0.44201 0.32819 1.13230 0.85942 0.93676 0.91809 1.09359 1.10591 1.24617 0.28689 0.30040 0.41316 1.13240 0.85929 0.93780 0.95605 1.27338 0.95031 1.20150 0.48526 0.24034 0.44956 1.13228 0.85950 0.94419 0.89669 1.12899 1.29657 1.04324 0.32616 0.47453 0.29744 1.13230 0.85953 0.94475 0.89145 1.15985 1.06947 1.23095 0.37432 0.33257 0.42484 1.13253 0.85904 0.95981 1.02284 1.19377 1.18450 1.03659 0.42286 0.44139 0.29531 1.13255 0.85899 0.96470 1.00819 1.00929 1.15544 1.24566 0.28679 0.40487 0.44560 1.15927 0.83089 0.83121 0.72586 0.98310 0.98260 1.10323 0.12327 0.10224 0.37443 1.15979 0.83029 0.88619 0.76812 0.97664 1.02524 0.90959 0.03725 0.18070 0.29162 1.15967 0.83038 0.87611 0.74026 1.03575 0.96112 0.95048 0.11538 0.04203 0.31122 1.15970 0.83041 0.88080 0.72960 1.07842 0.94751 0.91473 0.19171 0.00544 0.25605 1.15904 0.83134 0.82212 0.73583 0.98902 1.01640 1.15855 0.20978 0.21005 0.47044 1.17441 0.81396 0.74698 0.59439 0.89295 0.78383 0.89757 0.07724 -0.00547 0.15470 1.17441 0.81401 0.74522 0.55780 0.93734 0.89142 0.74092 0.21787 0.06064 0.02036 1.17451 0.81395 0.75703 0.57639 0.76233 0.80203 0.95483 0.02176 0.03292 0.17110 1.17448 0.81388 0.75378 0.55664 0.76207 0.93759 0.84974 0.00749 0.15509 0.09818 1.17438 0.81418 0.74777 0.61060 0.93415 0.76893 0.89959 0.16742 0.07335 0.17402 1.17428 0.81408 0.76703 0.26283 0.86422 0.87898 0.84488 0.03614 -0.01777 0.19804 1.17446 0.81415 0.78158 0.45043 0.88323 0.85785 0.80764 0.11494 0.12280 0.19828 1.17420 0.81404 0.75082 0.39036 0.91295 0.84717 0.87942 0.00831 0.09476 0.23631 1.17401 0.81426 0.72693 0.80678 0.94630 0.97038 0.90131 0.16478 0.21511 0.13888 1.17443 0.81408 0.77948 0.24794 0.88783 0.87221 0.78238 0.09979 0.01190 0.14331 1.17434 0.81428 0.77398 0.48877 0.88367 0.84069 0.83660 0.28695 0.00890 0.22258 0.49549 0.17886 0.50542 0.19972 0.50506 0.21279 0.50949 0.21663 0.51291 0.27144 0.51197 0.26198 0.49183 0.17122 0.50840 0.20052 0.48871 0.16092 0.48015 0.17289 0.49434 0.21581 0.49551 0.20456 0.48970 0.16091 0.48909 0.16920 -4.5498 -2.1283 1.8814 5.3638 -163.0544 -161.8217 -155.8212 6.6045 11.4637 12.8189 -2.8220 -1.5893 4.4113 6.6045 11.4637 12.8189 -275.5081 -124.6903 50.9403 -75.6854 -109.0634 -31.5897 -41.6347 -67.0623 30.9124 15.3111 -6406.7557 -4447.1182 -820.4851 748.7939 130.3488 413.1374 129.0784 -38.2391 13.0638 -2384.0383 -1335.6252 -873.1404 131.7867 -53.9683 141.0056 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 0 365.6655999999998 AuxInfo=1/0/N:22,18,20,17,21,15,14,23,19,16,24,1,13,10,12,11,9,6,5,7,8,3,4,2/E:(20,21)/CRV:3.3,5.3,8.3,9.3,11.3,14.2,15.2,16.2,20.1,21.1/rA:38ClSOOOOO1O1NN2N2N2NCCCCCC3C3C3CC3C3HHHHHHHHHHHHHH/rB:;;s2;;;s2;s2;;;;;;s4;s5s14;s3s9s14;s3s15;s6s17;s9s11;s9s10;s10s19;s2;s12s13s21;s1s11s12;s14;s15;s16;s17;s18;s18;s5;s20;s6;s22;s22;s22;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.162445 0.000000 7.040952 5.102839 0.000000 5.855197 1.943893 3.358702 0.000000 8.149374 4.877603 3.091175 3.708378 0.000000 8.886211 6.353558 2.866837 4.430910 4.946026 0.000000 5.028821 1.623273 5.304502 2.857048 4.506411 7.143405 0.000000 6.482485 1.609492 6.184553 2.847401 5.661637 6.896792 2.821539 0.000000 5.172156 4.618260 2.364474 3.620612 3.772752 5.079417 4.310797 6.096958 0.000000 5.895775 6.534343 4.150199 5.820566 4.995529 6.925784 5.796857 8.069426 2.295252 0.000000 2.689002 4.044797 4.439879 3.973871 5.675499 6.619181 3.817397 5.622668 2.488613 3.648811 0.000000 2.689568 6.107909 6.382402 6.331118 7.370846 8.798259 5.444936 7.671800 4.090702 3.773327 2.449251 0.000000 5.040971 7.796784 6.940602 7.743432 7.696947 9.608359 6.874532 9.389962 4.686660 3.112640 4.233291 2.358945 0.000000 6.020843 2.842030 2.438170 1.458331 2.505179 4.345582 2.961145 3.973847 2.565952 4.630451 3.691441 5.851287 6.874044 0.000000 7.569026 4.003538 2.395713 2.478907 1.464751 3.862059 4.110147 4.731996 3.498461 5.294541 5.155292 7.204079 7.917879 1.559241 0.000000 5.660681 3.915321 1.469089 2.453886 3.271185 3.854336 4.060316 5.204216 1.470824 3.719457 3.085898 5.204961 6.109148 1.568731 2.476737 0.000000 7.995406 4.999487 1.512663 3.148916 2.494830 2.463329 5.342200 5.744636 3.574368 5.383611 5.482599 7.570318 8.204668 2.427129 1.538035 2.413181 0.000000 8.321626 5.136087 2.479853 3.219050 3.849607 1.463301 5.905203 5.607645 4.560811 6.582322 6.040809 8.322046 9.239150 3.186566 2.598759 3.176347 1.536277 0.000000 3.923650 4.629618 3.681929 4.152145 4.902428 6.220556 4.185494 6.220355 1.395130 2.330274 1.368465 2.717379 3.697435 3.394818 4.626658 2.538640 4.865450 5.701856 0.000000 6.162298 5.852209 2.838091 4.833761 3.888390 5.648954 5.318133 7.302315 1.409283 1.345283 3.588153 4.514216 4.360575 3.571719 4.072765 2.597583 4.047817 5.274030 2.247267 0.000000 4.514142 5.874883 4.526255 5.467638 5.508244 7.218412 5.163697 7.471986 2.238681 1.405167 2.487949 2.409186 2.448317 4.526578 5.557211 3.667804 5.778568 6.793482 1.420707 2.171012 0.000000 3.768699 1.896787 5.586034 2.896084 6.240256 6.736535 2.895460 2.906534 4.783270 6.649656 3.357049 5.361385 7.416686 3.843124 5.253503 4.259345 5.872887 5.816724 4.400540 6.150365 5.700565 0.000000 3.986637 6.523968 5.893154 6.455180 6.798443 8.504517 5.728156 8.126920 3.572629 2.591188 2.871937 1.377324 1.362431 5.682127 6.840696 4.921177 7.140375 8.081144 2.421689 3.582990 1.426979 6.091796 0.000000 1.823991 4.965243 5.718127 5.226855 6.829991 7.929365 4.551681 6.507518 3.597996 4.073516 1.355690 1.346121 3.576087 4.972849 6.435150 4.408543 6.810543 7.393533 2.241086 4.420995 2.690500 4.059639 2.335205 0.000000 5.720707 2.701572 3.255402 2.119297 2.568755 5.427860 2.212246 3.966107 2.643990 4.360066 3.503102 5.397174 6.356199 1.109716 2.203110 2.243681 3.352255 4.265026 3.195320 3.522565 4.175124 3.854716 5.219952 4.628139 0.000000 8.125838 3.913551 3.369545 2.571886 2.046556 4.192702 4.198439 4.263962 4.506050 6.341353 5.893246 8.014438 8.858849 2.204874 1.099576 3.399149 2.222633 2.778978 5.532207 5.151267 6.528117 5.383351 7.753838 7.162757 2.749978 0.000000 5.155113 3.804651 2.137542 2.415061 4.277999 3.813271 4.278080 5.068652 2.091444 4.323288 2.819695 5.120131 6.348470 2.191945 3.267124 1.105919 3.038807 3.300136 2.701743 3.368269 3.997476 3.703354 5.078551 4.147519 2.919110 4.011817 0.000000 8.938736 6.019093 2.088751 4.216272 2.612897 2.710523 6.234391 6.717977 4.202943 5.669735 6.351125 8.284940 8.657400 3.375138 2.212806 3.285395 1.102375 2.181799 5.571735 4.336434 6.296916 6.958347 7.705536 7.643399 4.158076 2.802049 3.998144 0.000000 7.548218 4.314655 2.791200 2.458884 4.215743 2.139249 5.292608 4.764420 4.431748 6.630767 5.470241 7.855055 9.031819 2.869887 2.790243 2.966947 2.187450 1.110301 5.373762 5.400374 6.608775 4.842522 7.792121 6.808769 3.961762 2.882858 2.800167 3.103544 0.000000 9.222055 5.554186 3.440655 3.756909 4.097277 2.056322 6.364735 5.744048 5.517505 7.499408 6.992057 9.293269 10.203391 3.837185 2.947154 4.137324 2.175572 1.103013 6.672333 6.174310 7.755766 6.440058 9.053065 8.347236 4.844548 2.745829 4.321004 2.510774 1.796888 0.000000 7.984818 5.354838 2.759528 4.136932 0.992197 4.994315 4.880970 6.332603 3.253025 4.183059 5.408485 6.921323 7.021692 2.758112 2.028347 3.057600 2.608247 4.116506 4.444688 3.080165 4.869440 6.509749 6.206057 6.514156 2.789180 2.883111 4.146425 2.594214 4.542274 4.542351 0.000000 7.201937 6.394379 2.592793 5.150507 3.542126 5.271734 5.929228 7.729826 2.184015 2.164369 4.578965 5.595010 5.275754 3.810251 3.883796 2.909167 3.655877 4.986750 3.279489 1.086128 3.229305 6.872515 4.618061 5.486799 3.910732 4.971611 3.797171 3.681028 5.334482 5.808573 2.620594 0.000000 8.311035 6.349381 2.385755 4.451112 4.991364 0.993092 7.040514 7.101046 4.458231 6.208656 6.015661 8.086761 8.833999 4.222255 3.980988 3.389377 2.551160 2.001204 5.560545 4.989230 6.495475 6.549791 7.760181 7.282065 5.264612 4.534367 3.293504 2.856095 2.473456 2.871415 4.864931 4.665841 0.000000 3.014303 2.426347 5.040589 2.969139 5.975195 6.512308 2.983384 3.772112 3.924730 5.684654 2.273312 4.348278 6.390816 3.557584 5.080441 3.637878 5.590874 5.707428 3.386594 5.279398 4.675536 1.103253 5.051546 3.030251 3.535412 5.433502 3.064965 6.645900 4.823801 6.476534 6.080279 6.081506 6.174686 0.000000 4.455363 2.430182 5.650093 2.962863 6.593810 6.325324 3.767527 3.021107 5.239951 7.266452 4.021836 6.151075 8.211216 4.153816 5.427113 4.480932 5.843621 5.502312 5.018934 6.644269 6.387282 1.098373 6.862293 4.813154 4.430192 5.475311 3.754340 6.945984 4.441585 6.084191 6.904302 7.278704 6.205758 1.842418 0.000000 3.629579 2.441986 6.626130 3.870697 7.063826 7.829191 3.162390 3.165323 5.632479 7.310144 3.918711 5.545412 7.698658 4.770455 6.176329 5.259234 6.907264 6.882374 5.070308 6.951795 6.253646 1.099271 6.434712 4.307203 4.605409 6.247929 4.749291 7.982529 5.904699 7.459950 7.352812 7.737508 7.648560 1.837469 1.831442 0.000000 5.972421 8.286933 6.909484 8.072053 7.567063 9.625968 7.318230 9.875527 4.792204 2.828095 4.846090 3.284254 1.018490 7.057717 7.934390 6.259408 8.166479 9.302069 4.055542 4.166163 2.658840 8.072557 2.067055 4.397654 6.556270 8.916459 6.631504 8.494741 9.215487 10.245532 6.808365 4.939110 8.847619 7.048424 8.847025 8.432309 0.000000 5.059163 8.353292 7.874068 8.467846 8.619471 10.499095 7.418753 9.927532 5.587034 4.127720 4.789047 2.546072 1.018479 7.693319 8.810324 6.971038 9.136178 10.123008 4.483941 5.357169 3.360443 7.840660 2.062264 3.883638 7.138922 9.718823 7.127382 9.629108 9.853056 11.093825 7.980028 6.289067 9.718240 6.836728 8.660788 8.001581 1.771752 0.000000 0.2489989 0.1571096 0.1153436 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= 266 267 268 268 268 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 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= 16290 NPrTT= 82354 LenC2= 13742 LenP2D= 42216. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 1.51D-03 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 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= 266 267 268 268 268 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -2008.30335230234 -2008.23789806619 0.065454236144 -2008.75577441131 -0.517876345118 -2008.61258418030 0.143190231008 -2008.91835564343 -0.305771463125 -2008.95458015011 -0.036224506682 -2008.96232597885 -0.007745828745 -2008.96350653610 -0.001180557245 -2008.96357694756 -0.000070411463 -2008.96358505897 -0.000008111407 -2008.96346434684 0.000120712131 -2008.96346343733 0.000000909506 -2008.96346535700 -0.000001919664 -2008.96346562977 -0.000000272771 -2008.96346573698 -0.000000107211 -2008.96346574143 -0.000000004454 -2008.96346574215 -0.000000000719 -2008.96346574211 0.000000000045 -2008.96346574208 0.000000000029 -2008.96346574 19 2.003606460971e+03 -9.902263938353e+03 3.304381419809e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=830769107. IVT= 264002 IEndB= 264002 NGot= 939524096 MDV= 120329410 LenX= 120329410 LenY= 120248313 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 40470 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.79002702e+00 -8.37355826e-01 7.40183952e-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 17 16 8 8 8 8 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.004531295 0.038856349 0.009273193 -0.055148964 -0.039769820 0.101632220 -0.006137979 -0.009255940 0.009248529 0.017016977 -0.017519528 0.033372905 0.005726432 -0.003169210 -0.034002090 0.003820358 -0.023900653 0.011167412 -0.095775166 -0.019255030 -0.173839964 0.179761189 0.091592312 0.009582877 -0.014973098 -0.002638421 -0.000719104 -0.008678768 -0.003874812 -0.003937650 0.002976006 -0.005582973 -0.000831678 0.006588117 -0.003901288 0.000401523 0.004442960 -0.000805264 0.000687759 -0.003875192 -0.013913808 0.005613317 0.003247372 0.000396229 0.003736893 -0.014793770 -0.003022361 0.001880955 0.014630723 0.002720011 0.004969300 0.009565199 0.000403049 -0.011594394 -0.013238950 0.001363679 -0.003823974 0.006805570 0.019562258 0.006423634 0.013074419 0.002176219 0.004380718 -0.062681399 0.026487590 0.062997606 0.001498540 0.007748931 0.002870094 0.000946743 -0.046133831 -0.011502295 0.004383496 -0.002179144 0.006195951 -0.010435979 -0.003868429 0.006124043 -0.003212846 0.003596762 -0.012185953 0.009603304 0.004635612 -0.000641684 -0.001541227 0.007712317 -0.003812948 -0.004396924 0.004705051 -0.001070301 -0.005698279 -0.003475463 -0.001340456 -0.000328964 -0.001686554 0.000335146 -0.004192551 -0.000659620 0.002587964 0.010224825 -0.005214579 -0.009243932 0.009829966 -0.003516820 -0.005513501 0.007381465 0.001612119 -0.009016844 0.002767356 -0.007403281 -0.001112627 -0.004649667 0.007178342 0.000707354 0.179761189 0.031830953 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2009.06515378076 -2009.06516658583 -0.000012805071 -2009.06516480305 0.000001782775 -2009.06516683823 -0.000002035181 -2009.06516686378 -0.000000025551 -2009.06516689130 -0.000000027517 -2009.06516689343 -0.000000002129 -2009.06516689369 -0.000000000256 -2009.06516689362 0.000000000070 -2009.06516689363 -0.000000000017 -2009.06516689 10 2.001819717361e+03 -9.839407910968e+03 3.274338057944e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=830769107. IVT= 264002 IEndB= 264002 NGot= 939524096 MDV= 120329410 LenX= 120329410 LenY= 120248313 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 40470 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 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 -100.718804 -88.324443 -18.818880 -18.818521 -18.805168 -18.802831 -18.791401 -18.769814 -14.099444 -14.053974 -14.043206 -14.033253 -14.032759 -10.041595 -10.034876 -10.030326 -10.010455 -9.998083 -9.991243 -9.989322 -9.985075 -9.967051 -9.966708 -9.961934 -9.197812 -7.915872 -7.023713 -7.010122 -7.009120 -5.936011 -5.933941 -5.932831 -1.015229 -1.007853 -0.983110 -0.958695 -0.946431 -0.941131 -0.936506 -0.918191 -0.899155 -0.855976 -0.834193 -0.790946 -0.746421 -0.734797 -0.722404 -0.715047 -0.652158 -0.642347 -0.616171 -0.613069 -0.590915 -0.577589 -0.565835 -0.546609 -0.531930 -0.508901 -0.497680 -0.492677 -0.481270 -0.476210 -0.468381 -0.456992 -0.454079 -0.451616 -0.441552 -0.432210 -0.428798 -0.420940 -0.415872 -0.409862 -0.407149 -0.406030 -0.391265 -0.384744 -0.368945 -0.362760 -0.351699 -0.340716 -0.312181 -0.305578 -0.303050 -0.295185 -0.291811 -0.288919 -0.287920 -0.278895 -0.276719 -0.273677 -0.270769 -0.267753 -0.264687 -0.260936 -0.243291 -0.238576 -0.227784 -0.226433 -0.145806 -0.091751 -0.085304 -0.068330 -0.041482 -0.031646 -0.024382 -0.008805 0.000822 0.017926 0.033437 0.037401 0.044452 0.053639 0.069418 0.073378 0.086935 0.088073 0.091191 0.105548 0.108150 0.110516 0.119453 0.122413 0.128477 0.134958 0.143146 0.150051 0.157750 0.164639 0.167013 0.174750 0.176373 0.184288 0.193528 0.198012 0.205385 0.217809 0.219360 0.226455 0.230701 0.233906 0.241007 0.248022 0.264277 0.269512 0.277087 0.283851 0.297880 0.305435 0.307428 0.315443 0.325172 0.328190 0.339870 0.343722 0.347904 0.354525 0.356951 0.367090 0.377305 0.379378 0.386918 0.388417 0.394281 0.411819 0.412903 0.419129 0.432689 0.437673 0.452283 0.461763 0.470351 0.479509 0.486365 0.488466 0.508606 0.520092 0.528839 0.552406 0.560115 0.564871 0.570956 0.574955 0.588674 0.597342 0.612210 0.618194 0.625440 0.629514 0.642047 0.656341 0.663974 0.675392 0.686720 0.688622 0.702601 0.715866 0.722833 0.729926 0.737576 0.759716 0.766959 0.770602 0.778721 0.784588 0.789026 0.801083 0.804080 0.815189 0.834495 0.847208 0.876925 0.892922 0.898758 0.906940 0.917190 0.925172 0.929753 0.952108 0.963503 0.975705 0.989460 0.992911 1.013671 1.029459 1.051121 1.060504 1.065356 1.075350 1.081857 1.095930 1.104028 1.116848 1.137244 1.158478 1.180353 1.191419 1.207823 1.252375 1.268338 1.289075 1.324893 1.369377 1.382236 1.405063 1.441986 1.447464 1.447690 1.539283 1.646939 1.742992 1.754561 1.775103 5.018383 5.044237 5.081311 5.864828 5.891723 5.908821 7.237189 8.811248 22.318890 22.380638 22.411036 22.466251 22.488898 22.508703 22.532420 22.555628 22.589807 22.616861 22.681380 31.428752 31.458673 31.496343 31.513703 31.539698 41.365843 41.385563 41.468717 41.500607 41.506190 41.519303 191.455277 217.715199 137.016811 121.098220 29.117451 29.118430 29.118718 29.118406 29.117772 29.118743 22.043731 22.045585 22.045594 22.047135 22.045586 15.957560 15.959200 15.956527 15.952667 15.955335 15.957059 15.958286 15.957381 15.953052 15.950957 15.958621 21.398085 18.406434 20.478722 20.497210 20.498127 17.468218 17.475190 17.476875 2.459243 2.233994 1.963908 2.543700 1.943934 2.626189 2.569471 2.878812 1.970728 2.088788 2.149408 2.618800 1.956908 1.837099 2.111976 1.894430 1.749765 1.777638 2.115245 2.117683 1.969203 1.665994 1.636355 1.530162 1.520440 1.587192 1.870760 1.683718 1.650268 1.577032 1.559018 1.392791 1.999593 1.706531 1.534672 1.636580 1.708900 1.347041 1.526253 1.537917 1.775438 1.844837 1.679743 1.457490 1.564505 1.415531 1.985773 2.164936 2.173380 2.073670 1.837971 2.236444 2.169092 2.276837 2.270767 2.206432 2.158888 2.175314 2.329324 2.319834 1.952183 2.039158 2.246925 2.023341 2.072060 1.944158 3.311862 1.855451 3.089845 1.958152 1.961804 2.980966 2.639799 2.135174 2.762838 2.008105 1.939453 1.679452 1.747236 1.744910 1.936053 1.961952 1.484100 1.548536 1.389509 1.748266 1.547621 1.716489 1.769296 1.526757 1.749894 1.646945 1.733730 1.824904 1.981925 1.819283 1.885086 2.051359 1.864758 1.836005 1.748966 1.903608 1.665540 1.502071 1.814831 1.874738 1.826863 1.493724 2.097475 1.731671 1.509168 1.609861 1.331459 1.792808 1.741318 2.288923 2.263033 2.006763 1.922184 2.072846 1.983084 1.850501 1.810864 1.937340 2.016940 2.413433 2.159466 2.189057 1.819835 2.097856 2.225545 2.262475 2.119925 1.961230 2.372786 2.873253 2.448896 2.262405 2.071165 2.166351 2.182397 2.419463 2.286293 2.937038 2.144033 3.129959 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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 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 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 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 0.74385 1.22399 0.97492 1.00979 1.09599 0.91028 1.80348 1.78572 1.79800 0.22699 0.22864 0.22797 0.93526 0.70562 0.85947 0.95635 0.64307 0.88703 0.74109 1.22730 0.97825 1.00517 1.16979 0.53187 1.79648 1.79639 1.79692 0.20841 0.21020 0.20901 0.70142 0.67620 0.69979 0.30772 0.50052 0.38772 1.13244 0.85929 0.94551 0.93798 1.01191 1.07214 1.31049 0.25518 0.30575 0.47270 1.13269 0.85904 0.96361 0.96324 1.23409 0.91164 1.16332 0.47615 0.28858 0.43481 1.13237 0.85941 0.94862 0.91590 1.15789 1.20011 1.07482 0.35683 0.40153 0.36806 1.13237 0.85947 0.94874 0.90479 1.08271 1.18328 1.16804 0.30681 0.42348 0.41869 1.13289 0.85886 0.98399 1.02152 1.09393 1.16241 0.99415 0.43037 0.47226 0.35974 1.13291 0.85883 0.98744 1.01652 0.93792 1.05669 1.25435 0.33719 0.40785 0.49465 1.15921 0.83093 0.83097 0.70804 0.98297 1.01224 1.09418 0.11006 0.13121 0.32666 1.15984 0.83024 0.88899 0.78221 0.97872 0.98711 0.93309 0.05105 0.17303 0.28999 1.15966 0.83038 0.87685 0.73895 1.04812 0.94357 0.96236 0.12250 0.04889 0.28111 1.15964 0.83046 0.87880 0.71396 1.08488 0.96313 0.91372 0.16401 0.06455 0.19016 1.15905 0.83133 0.82187 0.74367 0.98305 1.04053 1.13275 0.20554 0.25848 0.42696 1.17444 0.81395 0.74472 0.60168 0.87345 0.80056 0.88283 0.09956 0.02317 0.13309 1.17445 0.81402 0.74536 0.55907 0.92357 0.86790 0.76070 0.21406 0.03681 0.04520 1.17448 0.81399 0.75227 0.57513 0.77259 0.79137 0.95845 0.01250 0.04137 0.19082 1.17451 0.81391 0.75195 0.57260 0.69994 0.94956 0.88729 0.00345 0.21362 0.10918 1.17438 0.81424 0.74366 0.61321 0.94833 0.85709 0.79295 0.18593 0.11447 0.09082 1.17425 0.81405 0.76859 0.24368 0.86854 0.87200 0.86205 0.04498 -0.00408 0.17376 1.17442 0.81416 0.78097 0.44112 0.88123 0.87563 0.80499 0.11419 0.13614 0.18443 1.17418 0.81402 0.75196 0.38049 0.91639 0.85835 0.87507 0.01370 0.10243 0.22329 1.17433 0.81414 0.74067 0.83544 0.90568 0.97951 0.79718 0.16765 0.21950 0.12266 1.17441 0.81406 0.78012 0.24177 0.89219 0.86256 0.79431 0.09282 0.05119 0.11120 1.17439 0.81428 0.76519 0.53099 0.88433 0.81553 0.82659 0.28458 0.04284 0.18135 0.49802 0.15952 0.51107 0.20298 0.51026 0.21104 0.51236 0.19692 0.51099 0.25547 0.51303 0.25338 0.48799 0.16303 0.50860 0.20515 0.48279 0.16514 0.48727 0.16139 0.50000 0.21515 0.49959 0.20950 0.48457 0.16125 0.48453 0.17063 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 Cl S O O O O O O N N N N N C C C C C C C C C C C H H H H H H H H H H H H H H -0.016408 1.055750 -0.303385 -0.427166 -0.415531 -0.428378 -0.510136 -0.484344 -0.186483 -0.074248 -0.012401 0.036686 -0.603235 -0.147452 -0.141139 -0.082968 -0.176020 -0.335070 0.182185 -0.207287 -0.109865 -0.756762 0.185369 -0.320075 0.342455 0.285956 0.278692 0.290722 0.233535 0.233593 0.348977 0.286248 0.352070 0.351343 0.284844 0.290915 0.354173 0.344842 0.00000 -1.57940631e+00 -9.71975944e-01 3.65637252e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.0145 -2.4705 0.9294 4.8045 -155.1055 -162.0601 -164.8074 4.0129 8.3463 13.9025 5.5521 -1.4024 -4.1497 4.0129 8.3463 13.9025 -256.5365 -150.8223 27.0592 -51.1853 -113.2239 -73.0424 -63.8474 -45.6190 15.6701 39.1735 -6003.4726 -4138.3016 -1282.3732 483.5222 143.3382 219.3328 14.8243 -13.1709 -136.9551 -2200.9758 -1466.3197 -926.4666 92.7562 -27.4650 204.2004 0 -2009.0651669 5.439E-9 2.018E-5 4.1278804,-1.0426809,-3.0851994,2.983488,6.205267,10.336182 C01 [X(C11H14Cl1N5O6S1)] -1.5794063 -0.9719759 0.3656373 @ 0.000002444 -0.000017343 -0.000007238 -0.000016111 0.000006224 0.000049264 -0.000023293 -0.000006928 0.000018679 0.000043072 0.000021398 -0.000016274 0.000062878 -0.000018571 -0.000013969 0.000017152 0.000016535 0.000006216 -0.000015749 -0.000020393 -0.000018088 -0.000000069 0.000000431 0.000013015 -0.000006531 0.000044835 0.000042858 -0.000013511 0.000028303 -0.000034760 -0.000012772 -0.000014105 -0.000008820 0.000008382 0.000002924 -0.000007713 -0.000008047 -0.000004290 -0.000012078 -0.000016646 -0.000030850 0.000008655 -0.000025693 0.000017826 0.000031450 -0.000015933 -0.000025877 -0.000057446 0.000036139 -0.000020659 0.000001860 -0.000047199 0.000005037 -0.000020467 0.000026512 0.000015771 -0.000040078 0.000031978 -0.000027939 -0.000006570 -0.000001962 -0.000025592 0.000033265 0.000030319 -0.000002068 -0.000001189 -0.000009191 -0.000004303 -0.000006655 -0.000025051 0.000002384 0.000025742 -0.000010934 0.000017647 -0.000002933 0.000005122 0.000029449 -0.000010084 0.000011825 -0.000002032 0.000018412 -0.000002545 -0.000006895 -0.000009960 0.000009581 0.000000242 0.000021531 0.000004487 -0.000006442 0.000003068 -0.000026018 0.000022844 0.000017379 0.000003986 0.000008491 0.000004263 -0.000005095 -0.000009584 -0.000016880 -0.000026046 0.000007600 -0.000017266 -0.000004663 -0.000004838 0.000005587 0.000008960 0.000000694 0.000014666 0.000005353 0.000003878 -0.000002320 0.000004867 -0.000003802 -0.000005123 365.6655999999998 AuxInfo=1/0/N:22,18,20,17,21,15,14,23,19,16,24,1,13,10,12,11,9,6,5,7,8,3,4,2/E:(20,21)/CRV:3.3,5.3,8.3,9.3,11.3,14.2,15.2,16.2,20.1,21.1/rA:38ClSOOOOO1O1NN2N2N2NCCCCCC3C3C3CC3C3HHHHHHHHHHHHHH/rB:;;s2;;;s2;s2;;;;;;s4;s5s14;s3s9s14;s3s15;s6s17;s9s11;s9s10;s10s19;s2;s12s13s21;s1s11s12;s14;s15;s16;s17;s18;s18;s5;s20;s6;s22;s22;s22;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000254973 EM64L-G09RevD.01 13-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C11H14ClN5O6S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 365.6655999999998 0 1 AuxInfo=1/0/N:22,18,20,17,21,15,14,23,19,16,24,1,13,10,12,11,9,6,5,7,8,3,4,2/E:(20,21)/CRV:3.3,5.3,8.3,9.3,11.3,14.2,15.2,16.2,20.1,21.1/rA:38ClSOOOOO1O1NN2N2N2NCCCCCC3C3C3CC3C3HHHHHHHHHHHHHH/rB:;;s2;;;s2;s2;;;;;;s4;s5s14;s3s9s14;s3s15;s6s17;s9s11;s9s10;s10s19;s2;s12s13s21;s1s11s12;s14;s15;s16;s17;s18;s18;s5;s20;s6;s22;s22;s22;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13295.inp" -scrdir="/scratch/" chk=000254973-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 000254973 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 35 32 16 16 16 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000357 0.000081 0.078152 0.027029 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.137970e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2554.1850019773 284 656 284 98 98 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 0 365.6655999999998 AuxInfo=1/0/N:22,18,20,17,21,15,14,23,19,16,24,1,13,10,12,11,9,6,5,7,8,3,4,2/E:(20,21)/CRV:3.3,5.3,8.3,9.3,11.3,14.2,15.2,16.2,20.1,21.1/rA:38ClSOOOOO1O1NN2N2N2NCCCCCC3C3C3CC3C3HHHHHHHHHHHHHH/rB:;;s2;;;s2;s2;;;;;;s4;s5s14;s3s9s14;s3s15;s6s17;s9s11;s9s10;s10s19;s2;s12s13s21;s1s11s12;s14;s15;s16;s17;s18;s18;s5;s20;s6;s22;s22;s22;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.162446 0.000000 7.040953 5.102839 0.000000 5.855198 1.943893 3.358702 0.000000 8.149374 4.877603 3.091175 3.708378 0.000000 8.886211 6.353558 2.866837 4.430910 4.946025 0.000000 5.028822 1.623272 5.304502 2.857047 4.506411 7.143404 0.000000 6.482485 1.609491 6.184553 2.847400 5.661636 6.896792 2.821539 0.000000 5.172157 4.618260 2.364474 3.620612 3.772753 5.079417 4.310797 6.096957 0.000000 5.895776 6.534343 4.150198 5.820567 4.995529 6.925784 5.796857 8.069426 2.295252 0.000000 2.689003 4.044798 4.439878 3.973871 5.675498 6.619181 3.817397 5.622668 2.488612 3.648811 0.000000 2.689568 6.107910 6.382402 6.331118 7.370846 8.798259 5.444936 7.671800 4.090702 3.773327 2.449252 0.000000 5.040971 7.796784 6.940601 7.743432 7.696947 9.608358 6.874532 9.389961 4.686659 3.112640 4.233291 2.358945 0.000000 6.020843 2.842031 2.438169 1.458332 2.505179 4.345581 2.961145 3.973847 2.565952 4.630451 3.691441 5.851288 6.874043 0.000000 7.569027 4.003539 2.395713 2.478908 1.464750 3.862059 4.110147 4.731996 3.498462 5.294541 5.155291 7.204080 7.917879 1.559241 0.000000 5.660682 3.915321 1.469089 2.453887 3.271185 3.854336 4.060316 5.204216 1.470823 3.719457 3.085897 5.204961 6.109147 1.568730 2.476737 0.000000 7.995407 4.999488 1.512663 3.148917 2.494830 2.463328 5.342200 5.744636 3.574368 5.383611 5.482599 7.570319 8.204668 2.427129 1.538035 2.413181 0.000000 8.321627 5.136087 2.479853 3.219050 3.849606 1.463302 5.905202 5.607645 4.560811 6.582321 6.040808 8.322046 9.239149 3.186566 2.598759 3.176347 1.536276 0.000000 3.923651 4.629618 3.681929 4.152146 4.902428 6.220556 4.185494 6.220355 1.395130 2.330274 1.368465 2.717379 3.697434 3.394818 4.626659 2.538641 4.865451 5.701856 0.000000 6.162299 5.852210 2.838091 4.833761 3.888390 5.648954 5.318133 7.302314 1.409283 1.345283 3.588152 4.514217 4.360575 3.571718 4.072765 2.597583 4.047817 5.274029 2.247267 0.000000 4.514142 5.874883 4.526255 5.467639 5.508244 7.218411 5.163697 7.471986 2.238680 1.405168 2.487949 2.409186 2.448316 4.526578 5.557211 3.667803 5.778568 6.793481 1.420707 2.171013 0.000000 3.768699 1.896787 5.586033 2.896084 6.240255 6.736535 2.895460 2.906535 4.783270 6.649655 3.357049 5.361385 7.416685 3.843125 5.253503 4.259344 5.872887 5.816724 4.400540 6.150365 5.700564 0.000000 3.986637 6.523968 5.893154 6.455180 6.798443 8.504516 5.728155 8.126920 3.572629 2.591188 2.871936 1.377323 1.362431 5.682126 6.840696 4.921176 7.140375 8.081143 2.421688 3.582990 1.426979 6.091795 0.000000 1.823991 4.965243 5.718127 5.226855 6.829991 7.929365 4.551681 6.507517 3.597996 4.073516 1.355690 1.346122 3.576087 4.972849 6.435150 4.408543 6.810543 7.393533 2.241086 4.420995 2.690500 4.059638 2.335205 0.000000 5.720707 2.701573 3.255402 2.119297 2.568755 5.427860 2.212245 3.966107 2.643990 4.360066 3.503102 5.397174 6.356198 1.109717 2.203110 2.243681 3.352255 4.265026 3.195320 3.522565 4.175124 3.854716 5.219951 4.628139 0.000000 8.125839 3.913551 3.369545 2.571886 2.046555 4.192701 4.198439 4.263962 4.506050 6.341352 5.893246 8.014438 8.858848 2.204873 1.099576 3.399149 2.222633 2.778977 5.532207 5.151266 6.528117 5.383351 7.753838 7.162757 2.749978 0.000000 5.155114 3.804652 2.137541 2.415062 4.277999 3.813270 4.278080 5.068652 2.091444 4.323288 2.819696 5.120132 6.348470 2.191945 3.267125 1.105919 3.038807 3.300136 2.701744 3.368269 3.997476 3.703354 5.078552 4.147520 2.919110 4.011816 0.000000 8.938737 6.019094 2.088751 4.216273 2.612897 2.710523 6.234391 6.717977 4.202943 5.669735 6.351125 8.284940 8.657400 3.375138 2.212806 3.285395 1.102376 2.181799 5.571735 4.336433 6.296916 6.958347 7.705536 7.643399 4.158076 2.802049 3.998144 0.000000 7.548219 4.314656 2.791200 2.458885 4.215743 2.139249 5.292608 4.764420 4.431748 6.630767 5.470241 7.855055 9.031818 2.869886 2.790243 2.966947 2.187450 1.110300 5.373763 5.400374 6.608775 4.842523 7.792121 6.808769 3.961763 2.882858 2.800167 3.103544 0.000000 9.222056 5.554187 3.440656 3.756910 4.097276 2.056322 6.364734 5.744048 5.517505 7.499408 6.992056 9.293270 10.203391 3.837185 2.947154 4.137325 2.175572 1.103013 6.672334 6.174310 7.755767 6.440058 9.053064 8.347236 4.844549 2.745829 4.321004 2.510775 1.796888 0.000000 7.984819 5.354838 2.759527 4.136932 0.992197 4.994315 4.880970 6.332603 3.253026 4.183059 5.408484 6.921324 7.021691 2.758112 2.028347 3.057600 2.608247 4.116505 4.444688 3.080164 4.869440 6.509749 6.206057 6.514156 2.789180 2.883111 4.146425 2.594214 4.542274 4.542351 0.000000 7.201937 6.394379 2.592792 5.150507 3.542127 5.271734 5.929228 7.729826 2.184015 2.164369 4.578964 5.595010 5.275754 3.810250 3.883796 2.909167 3.655877 4.986749 3.279489 1.086128 3.229305 6.872514 4.618061 5.486798 3.910732 4.971610 3.797171 3.681028 5.334481 5.808572 2.620594 0.000000 8.311035 6.349382 2.385756 4.451113 4.991363 0.993092 7.040513 7.101045 4.458231 6.208656 6.015661 8.086762 8.833999 4.222255 3.980988 3.389377 2.551159 2.001204 5.560545 4.989229 6.495475 6.549790 7.760181 7.282065 5.264612 4.534366 3.293503 2.856095 2.473455 2.871415 4.864931 4.665841 0.000000 3.014304 2.426348 5.040589 2.969140 5.975195 6.512308 2.983384 3.772112 3.924729 5.684654 2.273312 4.348279 6.390815 3.557585 5.080442 3.637878 5.590874 5.707428 3.386594 5.279398 4.675535 1.103253 5.051546 3.030250 3.535413 5.433502 3.064965 6.645901 4.823802 6.476534 6.080280 6.081506 6.174686 0.000000 4.455363 2.430182 5.650094 2.962863 6.593810 6.325324 3.767526 3.021106 5.239951 7.266452 4.021836 6.151076 8.211216 4.153816 5.427114 4.480932 5.843622 5.502312 5.018935 6.644270 6.387282 1.098373 6.862292 4.813154 4.430192 5.475311 3.754341 6.945985 4.441586 6.084192 6.904302 7.278704 6.205758 1.842418 0.000000 3.629580 2.441986 6.626129 3.870696 7.063825 7.829190 3.162390 3.165323 5.632479 7.310144 3.918711 5.545412 7.698657 4.770455 6.176329 5.259233 6.907263 6.882373 5.070308 6.951795 6.253645 1.099271 6.434711 4.307203 4.605409 6.247929 4.749291 7.982529 5.904699 7.459950 7.352812 7.737508 7.648560 1.837469 1.831441 0.000000 5.972421 8.286933 6.909484 8.072054 7.567063 9.625968 7.318231 9.875527 4.792204 2.828095 4.846090 3.284254 1.018491 7.057718 7.934390 6.259408 8.166480 9.302069 4.055542 4.166163 2.658840 8.072557 2.067056 4.397654 6.556270 8.916460 6.631505 8.494741 9.215487 10.245532 6.808365 4.939110 8.847620 7.048424 8.847026 8.432309 0.000000 5.059163 8.353292 7.874068 8.467847 8.619472 10.499095 7.418753 9.927532 5.587034 4.127720 4.789047 2.546072 1.018479 7.693320 8.810325 6.971038 9.136178 10.123008 4.483941 5.357169 3.360443 7.840660 2.062265 3.883639 7.138922 9.718823 7.127383 9.629108 9.853056 11.093825 7.980028 6.289067 9.718240 6.836728 8.660788 8.001581 1.771752 0.000000 C11H14ClN5O6S 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 0 365.6655999999998 AuxInfo=1/0/N:22,18,20,17,21,15,14,23,19,16,24,1,13,10,12,11,9,6,5,7,8,3,4,2/E:(20,21)/CRV:3.3,5.3,8.3,9.3,11.3,14.2,15.2,16.2,20.1,21.1/rA:38ClSOOOOO1O1NN2N2N2NCCCCCC3C3C3CC3C3HHHHHHHHHHHHHH/rB:;;s2;;;s2;s2;;;;;;s4;s5s14;s3s9s14;s3s15;s6s17;s9s11;s9s10;s10s19;s2;s12s13s21;s1s11s12;s14;s15;s16;s17;s18;s18;s5;s20;s6;s22;s22;s22;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2489989 0.1571096 0.1153436 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= 16290 NPrTT= 82354 LenC2= 13742 LenP2D= 42216. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 1.51D-03 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 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= 266 267 268 268 268 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -2008.37013069155 -2008.49654258934 -0.126411897789 -2008.42075350248 0.075789086855 -2007.52042299487 0.900330507618 -2007.52057530412 -0.000152309252 -2007.96618821323 -0.445612909110 -2005.58957588475 2.376612328478 -2007.81269645538 -2.223120570627 -2008.72418235779 -0.911485902411 -2008.67659213123 0.047590226557 -2008.97492903604 -0.298336904811 -2009.04954381525 -0.074614779205 -2009.05480749545 -0.005263680200 -2009.06361643116 -0.008808935713 -2009.06446621927 -0.000849788104 -2009.06490952096 -0.000443301690 -2009.06506993656 -0.000160415607 -2009.06512303375 -0.000053097190 -2009.06513202885 -0.000008995102 -2009.06513430354 -0.000002274689 -2009.06513438613 -0.000000082582 -2009.06513440782 -0.000000021695 -2009.06513440859 -0.000000000770 -2009.06513440874 -0.000000000151 -2009.06513440879 -0.000000000045 -2009.06513441 25 2.001819722283e+03 -9.839408038637e+03 3.274338179967e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=830769571. IVT= 264466 IEndB= 264466 NGot= 939524096 MDV= 120328946 LenX= 120328946 LenY= 120247849 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 40470 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 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= 939523428 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=830516586. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 40470 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.82D-14 1.00D-09 XBig12= 5.49D+02 1.18D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.82D-14 1.00D-09 XBig12= 3.66D+02 3.40D+00. 114 vectors produced by pass 2 Test12= 1.82D-14 1.00D-09 XBig12= 1.40D+00 2.15D-01. 114 vectors produced by pass 3 Test12= 1.82D-14 1.00D-09 XBig12= 2.08D-03 3.95D-03. 100 vectors produced by pass 4 Test12= 1.82D-14 1.00D-09 XBig12= 6.76D-07 8.26D-05. 21 vectors produced by pass 5 Test12= 1.82D-14 1.00D-09 XBig12= 6.20D-11 5.47D-07. 3 vectors produced by pass 6 Test12= 1.82D-14 1.00D-09 XBig12= 9.96D-15 1.44D-08. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 580 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 214.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 258.487 -5.034 243.132 7.928 23.693 142.750 500.263 12.464 496.812 48.957 62.318 292.505 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4754.500S 2018-02-13T20:06:41.000+01:00 -100.71880 -88.32445 -18.81888 -18.81853 -18.80516 -18.80283 -18.79140 -18.76981 -14.09945 -14.05397 -14.04319 -14.03326 -14.03275 -10.04159 -10.03488 -10.03032 -10.01044 -9.99808 -9.99125 -9.98932 -9.98508 -9.96706 -9.96670 -9.96193 -9.19781 -7.91588 -7.02371 -7.01012 -7.00911 -5.93602 -5.93395 -5.93284 -1.01523 -1.00786 -0.98311 -0.95870 -0.94643 -0.94113 -0.93651 -0.91819 -0.89915 -0.85598 -0.83419 -0.79094 -0.74642 -0.73480 -0.72240 -0.71504 -0.65216 -0.64235 -0.61617 -0.61307 -0.59091 -0.57759 -0.56583 -0.54661 -0.53193 -0.50890 -0.49768 -0.49268 -0.48127 -0.47621 -0.46838 -0.45699 -0.45408 -0.45162 -0.44155 -0.43221 -0.42880 -0.42094 -0.41587 -0.40986 -0.40715 -0.40603 -0.39126 -0.38474 -0.36895 -0.36276 -0.35170 -0.34072 -0.31218 -0.30557 -0.30305 -0.29518 -0.29181 -0.28891 -0.28792 -0.27890 -0.27672 -0.27367 -0.27077 -0.26776 -0.26468 -0.26093 -0.24329 -0.23857 -0.22778 -0.22643 -0.14581 -0.09175 -0.08531 -0.06833 -0.04148 -0.03164 -0.02439 -0.00880 0.00081 0.01792 0.03342 0.03739 0.04445 0.05364 0.06942 0.07338 0.08693 0.08807 0.09119 0.10554 0.10814 0.11050 0.11945 0.12241 0.12846 0.13495 0.14314 0.15003 0.15775 0.16465 0.16702 0.17475 0.17638 0.18430 0.19352 0.19801 0.20541 0.21781 0.21938 0.22645 0.23070 0.23392 0.24102 0.24800 0.26427 0.26953 0.27711 0.28385 0.29786 0.30544 0.30742 0.31545 0.32520 0.32817 0.33986 0.34370 0.34792 0.35450 0.35695 0.36711 0.37730 0.37939 0.38689 0.38842 0.39428 0.41182 0.41290 0.41917 0.43272 0.43766 0.45229 0.46177 0.47038 0.47949 0.48637 0.48842 0.50857 0.52010 0.52887 0.55241 0.56011 0.56490 0.57098 0.57496 0.58867 0.59735 0.61222 0.61821 0.62547 0.62952 0.64207 0.65633 0.66398 0.67539 0.68672 0.68863 0.70261 0.71584 0.72287 0.72994 0.73756 0.75970 0.76696 0.77061 0.77874 0.78459 0.78900 0.80107 0.80407 0.81515 0.83452 0.84722 0.87692 0.89292 0.89872 0.90694 0.91717 0.92515 0.92974 0.95211 0.96351 0.97570 0.98946 0.99289 1.01369 1.02945 1.05112 1.06051 1.06538 1.07534 1.08183 1.09594 1.10401 1.11683 1.13723 1.15848 1.18033 1.19142 1.20784 1.25236 1.26834 1.28905 1.32488 1.36936 1.38222 1.40506 1.44195 1.44744 1.44769 1.53929 1.64694 1.74296 1.75457 1.77511 5.01838 5.04423 5.08130 5.86481 5.89174 5.90881 7.23718 8.81124 22.31890 22.38064 22.41104 22.46625 22.48890 22.50869 22.53243 22.55563 22.58981 22.61686 22.68139 31.42875 31.45867 31.49635 31.51370 31.53970 41.36584 41.38556 41.46872 41.50060 41.50619 41.51930 191.45527 217.71520 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 Cl S O O O O O O N N N N N C C C C C C C C C C C H H H H H H H H H H H H H H -0.016360 1.055784 -0.303429 -0.427015 -0.415569 -0.428399 -0.510102 -0.484360 -0.186465 -0.074176 -0.012501 0.036580 -0.603267 -0.147911 -0.140703 -0.083079 -0.176318 -0.334881 0.182456 -0.207293 -0.110014 -0.756828 0.185521 -0.320160 0.342524 0.285899 0.278787 0.290747 0.233507 0.233576 0.348969 0.286241 0.352059 0.351349 0.284867 0.290940 0.354180 0.344845 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 Cl S O O O O O O N N N N N C C C C C C C C C C C -0.016360 1.055784 -0.303429 -0.427015 -0.066601 -0.076340 -0.510102 -0.484360 -0.186465 -0.074176 -0.012501 0.036580 0.095757 0.194613 0.145197 0.195708 0.114428 0.132201 0.182456 0.078948 -0.110014 0.170327 0.185521 -0.320160 0.00000 -1.29846572e+00 -1.27208606e+00 5.18510461e-01 2.58486732e+02 -5.03419340e+00 2.43132271e+02 7.92844432e+00 2.36927986e+01 1.42749886e+02 -8.9064 -4.6606 -2.8108 -0.0013 -0.0013 -0.0012 11.0209 29.8343 40.3188 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 10.7252 29.8023 40.2938 49.8256 62.9273 74.8117 87.2506 105.6739 113.8018 126.3096 133.4331 160.9034 173.0920 191.8163 212.0790 215.2939 232.0018 241.8586 253.7329 263.5690 279.6146 300.7409 304.0963 318.5898 336.0754 347.4960 351.1732 363.0765 378.7833 417.1045 435.6550 447.5087 507.6627 520.2794 554.1036 554.6448 555.8216 579.6726 598.5093 631.9113 641.9682 659.6377 663.0255 674.6530 732.6742 746.4723 786.6228 792.7340 830.6782 836.3055 837.1751 876.1622 929.0457 931.4670 938.5828 947.4318 966.7309 982.0789 988.5065 994.0778 1005.1184 1024.0769 1034.9737 1063.3202 1065.6100 1084.1187 1143.3995 1152.6625 1176.0184 1188.1236 1196.5139 1219.0860 1245.9597 1264.9677 1273.4207 1287.4326 1297.7189 1300.5400 1326.7921 1336.5522 1337.5674 1354.6877 1359.8480 1375.0395 1383.2427 1394.4487 1415.4422 1423.2921 1437.7968 1461.8806 1470.2153 1540.1694 1580.8665 1638.6608 2968.1679 2978.5248 2982.1947 3022.7166 3072.4082 3085.1346 3110.1038 3138.0932 3184.3279 3256.2144 3530.6092 3534.9386 3543.4044 3687.5574 9.6225 8.6905 8.2976 5.9442 7.5662 5.6919 4.9287 6.1666 10.4211 5.6487 5.5387 6.6856 4.1417 7.2989 4.2757 4.8920 3.4621 4.0843 3.5391 1.4697 6.7320 1.1936 6.3987 4.8564 7.1352 7.8364 7.7053 18.2893 6.1429 5.3307 1.9237 2.2053 5.1906 8.5918 1.3406 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