Gaussian 09 GINC-KIMIK2073 CBGUSER 000234693 EM64L-G09RevD.01 18-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 200.14859999999993 0 1 AuxInfo=1/0/N:16,9,6,7,13,14,11,12,5,15,4,10,8,3,2,1/E:(3,4)(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,10.3,12.3/rA:36OOCCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s2s3;s3;s3;s1s2;s4;s8;s10;s10;s11;s12;s13s14;s15;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s9;s9;s9;s11;s12;s13;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-373.inp" -scrdir="/scratch/" chk=000234693.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000234693 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 2 2 3 3 3 3 4 4 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 16 16 16 4 8 5 8 4 5 6 7 9 17 18 19 20 21 22 23 24 25 10 26 27 28 29 11 12 13 30 14 31 15 32 15 33 16 34 35 36 1.4566 1.4332 1.4411 1.44 1.5597 1.5525 1.5308 1.5337 1.5202 1.113 1.1043 1.1024 1.0937 1.0938 1.1021 1.0964 1.0946 1.0962 1.5059 1.1086 1.0937 1.1005 1.0971 1.4017 1.4016 1.3956 1.0891 1.3956 1.0927 1.405 1.0874 1.4042 1.0876 1.4945 1.0979 1.1004 1.0982 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 5 4 4 4 5 5 6 1 1 1 3 3 9 2 2 2 3 3 18 3 3 3 20 20 21 3 3 3 23 23 24 1 1 1 2 2 10 4 4 4 27 27 28 8 8 11 10 10 13 10 10 14 11 11 15 12 12 15 13 13 14 15 15 15 34 34 35 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 8 8 5 6 7 6 7 7 3 9 17 9 17 17 3 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 2 10 26 10 26 26 27 28 29 28 29 29 11 12 12 13 30 30 14 31 31 15 32 32 15 33 33 14 16 16 34 35 36 35 36 36 114.4071 113.7593 106.6674 111.1881 109.8999 109.2303 108.8313 110.9025 108.7611 103.0364 107.6939 115.5823 110.1372 111.114 110.9333 102.0439 108.9744 112.3841 112.4289 109.5532 112.1063 111.9638 109.5595 107.7103 107.6813 107.6259 111.2134 112.4156 111.2633 107.3857 106.7433 107.5425 108.9639 106.2894 109.9458 106.8314 109.2802 115.3257 111.9969 110.6214 110.9047 108.2997 108.5607 106.2474 119.6094 120.4293 119.9596 119.9693 120.264 119.7654 120.0735 119.1282 120.7967 120.2642 119.735 120.0006 120.1819 119.74 120.0778 119.5489 120.2277 120.2185 112.4352 110.5508 112.254 107.1751 106.977 107.1518 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 4 4 4 8 8 8 5 5 5 5 5 5 6 6 6 7 7 7 4 4 4 6 6 6 7 7 7 4 4 4 5 5 5 7 7 7 4 4 4 5 5 5 6 6 6 1 1 1 3 3 3 17 17 17 1 1 2 2 26 26 8 8 12 12 8 8 11 11 10 10 30 30 10 10 31 31 11 11 32 32 12 12 33 33 13 13 13 14 14 14 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 4 4 4 8 8 8 5 5 5 8 8 8 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 3 9 17 2 10 26 3 18 19 1 10 26 1 9 17 1 9 17 1 9 17 2 18 19 2 18 19 2 18 19 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 27 28 29 27 28 29 27 28 29 11 12 11 12 11 12 13 30 13 30 14 31 14 31 15 32 15 32 15 33 15 33 14 16 14 16 13 16 13 16 34 35 36 34 35 36 59.7171 -177.1387 -59.6237 -59.2541 -174.0503 60.4895 -57.92 -177.8219 66.3778 57.5777 172.0223 -62.5775 -54.3562 -169.6167 63.4471 64.6428 -50.6177 -177.5539 -172.1775 72.5621 -54.3742 54.4919 168.0173 -67.8184 -65.7741 47.7513 171.9156 173.0145 -73.4602 50.7042 64.9114 -173.9005 -54.5745 -177.6364 -56.4483 62.8777 -57.6917 63.4964 -177.1776 -64.4423 56.0101 176.6995 179.0874 -60.4601 60.2293 58.9049 179.3574 -59.9532 -168.1942 -47.2746 70.3538 -49.7137 71.2059 -171.1658 76.7291 -162.3513 -44.723 -94.1569 85.3664 149.604 -30.8726 27.9485 -152.5281 179.9445 0.3503 0.4189 -179.1754 179.8632 0.3082 -0.6152 179.8298 0.0015 -179.8198 179.5979 -0.2235 0.3902 -179.8164 179.9377 -0.2689 -0.2259 -179.4265 179.595 0.3944 0.0297 179.2304 -179.7629 -0.5623 -28.1046 91.6295 -148.7866 152.7002 -87.5658 32.0182 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 208 216 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9316 NPrTT= 46756 LenC2= 8482 LenP2D= 27894. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 7.33D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Using GEDIIS/GDIIS optimizer. local minimum Step number 34 out of a maximum of 208 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00118 0.00163 0.00238 0.00322 0.00683 0.00774 0.01132 0.01526 0.01717 0.01929 0.01995 0.02075 0.02092 0.02116 0.02177 0.02331 0.02497 0.03449 0.03999 0.04563 0.04600 0.05184 0.05366 0.05434 0.05500 0.05530 0.05561 0.05628 0.05742 0.06189 0.06705 0.07151 0.07236 0.07284 0.08540 0.09621 0.09811 0.11701 0.12375 0.14439 0.14984 0.15454 0.15552 0.15766 0.15870 0.15933 0.15957 0.15979 0.15996 0.16004 0.16013 0.16023 0.16025 0.16096 0.16134 0.16190 0.16270 0.17591 0.21118 0.21426 0.22002 0.22634 0.23021 0.23926 0.24789 0.25400 0.27388 0.28998 0.29385 0.30472 0.32139 0.32283 0.32674 0.33111 0.33198 0.33291 0.33433 0.33568 0.33640 0.33712 0.33923 0.33953 0.34062 0.34108 0.34123 0.34200 0.34340 0.34432 0.34454 0.34624 0.35035 0.35103 0.35114 0.36261 0.38291 0.39190 0.41733 0.42684 0.44949 0.45229 0.45755 0.47134 RFO step: Lambda=-2.86943934D-08. 1 2 3 0.00208292 0.00000239 0.00000000 0.00000151 0.00000011 0.00000011 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 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 2.81367 2.75957 2.78639 2.76891 2.96214 2.94191 2.92277 2.92512 2.88915 2.11249 2.08420 2.10717 2.08797 2.09061 2.08406 2.08699 2.09298 2.09101 2.86096 2.11935 2.08612 2.08386 2.08561 2.67264 2.67462 2.66856 2.06737 2.66646 2.06774 2.68019 2.07313 2.68204 2.07340 2.87139 2.08656 2.09307 2.08774 1.93711 1.91028 1.85510 1.95015 1.92192 1.91488 1.88263 1.93624 1.91647 1.84369 1.87923 2.03369 1.87133 1.91458 1.95666 1.83760 1.90796 1.93932 1.91560 1.90477 1.94475 1.92459 1.92993 1.87798 1.89600 1.88889 1.94299 1.95044 1.92848 1.88454 1.87370 1.88070 1.94442 1.90961 1.87770 1.90483 1.87229 1.95519 1.94139 1.93425 1.91410 1.90054 1.88939 1.88267 2.10404 2.09712 2.08126 2.09750 2.07887 2.10673 2.09798 2.07898 2.10610 2.11540 2.08540 2.08238 2.11497 2.08530 2.08291 2.05926 2.11343 2.11029 1.94655 1.93768 1.94671 1.87314 1.88586 1.87037 1.03483 -3.04197 -0.99711 -1.07167 3.10375 0.97580 -1.03473 3.13768 1.09349 1.05222 -3.12040 -0.99853 -0.96480 -3.05907 1.07211 1.12364 -0.97063 -3.12264 -2.99950 1.18942 -0.96259 0.98617 3.03713 -1.13768 -1.12509 0.92587 3.03424 3.04704 -1.18519 0.92319 1.13080 -3.06812 -0.97975 -3.09952 -1.01526 1.07311 -1.02115 1.06311 -3.13171 -1.20418 0.90468 2.99869 3.06159 -1.11274 0.98127 0.96393 3.07279 -1.11639 3.13492 -1.03127 1.04542 -1.01543 1.10157 -3.10493 1.11406 -3.05213 -0.97544 -0.48516 2.69908 -2.61683 0.56741 1.59554 -1.50341 -3.09875 0.05657 0.00058 -3.12728 3.09888 -0.05903 -0.00062 3.12465 -0.00088 -3.14033 3.12676 -0.01269 0.00095 3.14011 -3.12406 0.01510 0.00118 -3.11858 3.14063 0.02088 -0.00121 3.11858 -3.14038 -0.02058 -0.42413 1.66395 -2.53457 2.73994 -1.45517 0.62950 -0.00001 -0.00003 -0.00001 -0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 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0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00008 -0.00007 -0.00006 -0.00009 0.00004 0.00001 -0.00001 -0.00003 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00001 0.00001 -0.00004 0.00000 0.00001 0.00002 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00005 -0.00005 -0.00001 0.00000 -0.00004 -0.00003 0.00009 0.00000 -0.00005 0.00003 0.00008 0.00001 -0.00001 -0.00005 -0.00002 0.00001 0.00004 -0.00001 0.00002 -0.00004 0.00004 -0.00003 0.00003 -0.00002 -0.00003 -0.00001 0.00000 0.00001 0.00002 -0.00007 0.00000 0.00003 0.00010 -0.00004 -0.00001 0.00004 -0.00004 -0.00004 0.00001 0.00007 -0.00010 0.00004 -0.00002 0.00000 -0.00026 0.00022 0.00003 0.00001 -0.00001 0.00000 -0.00005 -0.00001 0.00006 -0.00002 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0.00070 0.00067 0.00029 0.00026 -0.00052 -0.00045 -0.00010 -0.00003 -0.00026 -0.00014 -0.00023 -0.00011 -0.00011 0.00000 -0.00019 -0.00007 0.00005 -0.00005 -0.00007 -0.00017 0.00014 0.00024 0.00003 0.00013 0.00041 0.00049 0.00044 0.00031 0.00039 0.00035 2.81365 2.75948 2.78634 2.76886 2.96214 2.94197 2.92276 2.92507 2.88915 2.11251 2.08420 2.10718 2.08798 2.09062 2.08406 2.08700 2.09299 2.09100 2.86097 2.11940 2.08611 2.08386 2.08563 2.67267 2.67460 2.66854 2.06739 2.66648 2.06773 2.68018 2.07314 2.68203 2.07341 2.87138 2.08656 2.09307 2.08775 1.93713 1.91022 1.85510 1.95020 1.92191 1.91480 1.88272 1.93618 1.91648 1.84370 1.87930 2.03360 1.87130 1.91465 1.95660 1.83769 1.90796 1.93932 1.91558 1.90476 1.94484 1.92450 1.92997 1.87796 1.89596 1.88888 1.94300 1.95045 1.92848 1.88448 1.87370 1.88073 1.94441 1.90966 1.87768 1.90489 1.87228 1.95513 1.94139 1.93434 1.91394 1.90060 1.88937 1.88270 2.10387 2.09728 2.08124 2.09752 2.07885 2.10674 2.09797 2.07906 2.10604 2.11541 2.08535 2.08243 2.11501 2.08528 2.08289 2.05923 2.11353 2.11022 1.94659 1.93774 1.94664 1.87316 1.88585 1.87034 1.03474 -3.04216 -0.99719 -1.07173 3.10360 0.97571 -1.03489 3.13750 1.09327 1.05241 -3.12012 -0.99829 -0.96471 -3.05893 1.07225 1.12366 -0.97056 -3.12256 -2.99951 1.18945 -0.96255 0.98621 3.03725 -1.13759 -1.12507 0.92596 3.03431 3.04712 -1.18503 0.92332 1.13134 -3.06760 -0.97926 -3.09900 -1.01475 1.07359 -1.02061 1.06364 -3.13121 -1.20325 0.90554 2.99960 3.06246 -1.11193 0.98212 0.96488 3.07367 -1.11546 3.13295 -1.03311 1.04357 -1.01745 1.09968 -3.10682 1.11198 -3.05408 -0.97740 -0.48839 2.69627 -2.62012 0.56454 1.59226 -1.50626 -3.09805 0.05724 0.00087 -3.12703 3.09836 -0.05948 -0.00072 3.12462 -0.00115 -3.14048 3.12653 -0.01280 0.00084 3.14011 -3.12425 0.01503 0.00122 -3.11863 3.14056 0.02071 -0.00107 3.11882 -3.14035 -0.02045 -0.42372 1.66443 -2.53412 2.74025 -1.45478 0.62985 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000007 0.009187 0.002083 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.039810e-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 1 1 2 2 3 3 3 3 4 4 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 16 16 16 4 8 5 8 4 5 6 7 9 17 18 19 20 21 22 23 24 25 10 26 27 28 29 11 12 13 30 14 31 15 32 15 33 16 34 35 36 1.4889 1.4603 1.4745 1.4652 1.5675 1.5568 1.5467 1.5479 1.5289 1.1179 1.1029 1.1151 1.1049 1.1063 1.1028 1.1044 1.1076 1.1065 1.514 1.1215 1.1039 1.1027 1.1037 1.4143 1.4153 1.4121 1.094 1.411 1.0942 1.4183 1.0971 1.4193 1.0972 1.5195 1.1042 1.1076 1.1048 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 5 4 4 4 5 5 6 1 1 1 3 3 9 2 2 2 3 3 18 3 3 3 20 20 21 3 3 3 23 23 24 1 1 1 2 2 10 4 4 4 27 27 28 8 8 11 10 10 13 10 10 14 11 11 15 12 12 15 13 13 14 15 15 15 34 34 35 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 8 8 5 6 7 6 7 7 3 9 17 9 17 17 3 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 2 10 26 10 26 26 27 28 29 28 29 29 11 12 12 13 30 30 14 31 31 15 32 32 15 33 33 14 16 16 34 35 36 35 36 36 110.9885 109.4509 106.2892 111.7354 110.1177 109.7144 107.8668 110.9381 109.8058 105.6359 107.6722 116.522 107.2194 109.6972 112.1084 105.2867 109.3181 111.1147 109.7555 109.1352 111.4257 110.2707 110.5767 107.6005 108.6328 108.2252 111.3252 111.752 110.4936 107.9764 107.355 107.7561 111.4073 109.4126 107.5843 109.1384 107.2742 112.0243 111.2336 110.8243 109.6699 108.8927 108.2538 107.8689 120.5524 120.1558 119.2473 120.1778 119.1106 120.7069 120.2056 119.117 120.6707 121.2034 119.4846 119.3118 121.179 119.4788 119.342 117.9868 121.0904 120.9108 111.5293 111.021 111.5382 107.3232 108.0519 107.1643 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 8 4 4 4 8 8 8 5 5 5 5 5 5 6 6 6 7 7 7 4 4 4 6 6 6 7 7 7 4 4 4 5 5 5 7 7 7 4 4 4 5 5 5 6 6 6 1 1 1 3 3 3 17 17 17 1 1 2 2 26 26 8 8 12 12 8 8 11 11 10 10 30 30 10 10 31 31 11 11 32 32 12 12 33 33 13 13 13 14 14 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 4 4 4 8 8 8 5 5 5 8 8 8 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 3 9 17 2 10 26 3 18 19 1 10 26 1 9 17 1 9 17 1 9 17 2 18 19 2 18 19 2 18 19 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 27 28 29 27 28 29 27 28 29 11 12 11 12 11 12 13 30 13 30 14 31 14 31 15 32 15 32 15 33 15 33 14 16 14 16 13 16 13 16 34 35 36 34 35 59.2913 -174.2922 -57.1301 -61.4022 177.832 55.9093 -59.2857 179.7758 62.6523 60.2879 -178.7857 -57.2113 -55.2788 -175.2717 61.4272 64.3799 -55.613 -178.9141 -171.8586 68.1485 -55.1525 56.5036 174.0149 -65.1843 -64.4631 53.0482 173.849 174.5825 -67.9061 52.8947 64.7902 -175.7902 -56.1355 -177.5897 -58.17 61.4846 -58.5078 60.9118 -179.4335 -68.9942 51.8346 171.8121 175.4161 -63.7551 56.2224 55.2292 176.058 -63.9645 179.6178 -59.0873 59.8982 -58.1796 63.1153 -177.8991 63.8308 -174.8742 -55.8887 -27.7975 154.6461 -149.9336 32.51 91.4175 -86.1389 -177.5452 3.2414 0.0333 -179.1802 177.5529 -3.3823 -0.0353 179.0295 -0.0505 -179.9279 179.1502 -0.7272 0.0546 179.9153 -178.9955 0.8652 0.0673 -178.6814 179.945 1.1962 -0.0694 178.6817 -179.9303 -1.1791 -24.3008 95.3371 -145.2199 156.9871 -83.3751 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 200.14859999999993 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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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.13237 0.85930 0.94438 0.91323 0.99854 1.11145 1.32167 0.21800 0.29276 0.45172 1.13232 0.85937 0.94046 0.90511 1.01796 1.20149 1.22295 0.22858 0.35548 0.38284 1.17434 0.81404 0.72958 0.44695 0.86270 0.85888 0.86667 -0.02299 -0.00204 -0.07037 1.17446 0.81396 0.74330 0.56323 0.70567 0.91354 0.92414 -0.01049 0.06866 0.12701 1.17440 0.81402 0.74457 0.62480 0.71244 0.91989 0.96312 0.05916 0.14678 0.24967 1.17420 0.81425 0.72287 0.70992 0.94107 0.92317 0.86527 0.24989 0.21225 0.13699 1.17421 0.81426 0.72352 0.71146 0.87654 0.92682 0.92383 0.14734 0.24084 0.23392 1.17450 0.81389 0.76134 0.59008 0.89212 0.72231 0.89924 0.05134 0.06183 0.20113 1.17419 0.81425 0.72608 0.69906 0.92811 0.87101 0.93622 0.22470 0.15067 0.24876 1.17431 0.81388 0.75636 0.39319 0.89199 0.80501 0.92195 -0.16154 0.17665 -0.24867 1.17436 0.81399 0.75235 0.54477 0.92501 0.77275 0.93227 0.08851 0.23883 0.19906 1.17436 0.81395 0.75427 0.54169 0.93757 0.76177 0.92536 0.08741 0.21779 0.12518 1.17435 0.81403 0.75104 0.53255 0.92723 0.78506 0.91993 0.15626 0.24563 0.10491 1.17435 0.81401 0.75054 0.53854 0.92144 0.78269 0.92876 0.06630 0.24079 0.18782 1.17439 0.81403 0.76068 0.35979 0.90606 0.76665 0.91722 -0.13259 0.17548 -0.21263 1.17416 0.81430 0.72477 0.72146 0.88792 0.92782 0.93366 0.15763 0.23466 0.24852 0.51757 0.28428 0.51611 0.25549 0.51901 0.28447 0.51656 0.25910 0.51523 0.27798 0.50833 0.23532 0.51428 0.26405 0.51539 0.26845 0.51351 0.26471 0.51957 0.27096 0.51489 0.27429 0.50934 0.24128 0.51233 0.25435 0.51997 0.24771 0.51345 0.23019 0.52079 0.24462 0.52049 0.24454 0.51322 0.26190 0.50979 0.25434 0.51284 0.26124 -1.5428 -0.0097 0.7215 1.7032 -81.6163 -101.1792 -90.5739 -2.6946 -1.7110 -0.5155 9.5068 -10.0561 0.5493 -2.6946 -1.7110 -0.5155 53.0071 -5.0473 5.4874 -3.7797 -6.2518 -2.7259 17.9637 2.6179 -2.2956 -3.1718 -4939.0094 -643.3829 -592.0345 -25.3568 22.9582 -6.1676 44.6355 15.6077 34.5906 -963.4932 -924.8888 -205.9432 -1.6852 9.9093 -5.7867 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 0 200.14859999999993 AuxInfo=1/0/N:16,9,6,7,13,14,11,12,5,15,4,10,8,3,2,1/E:(3,4)(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,10.3,12.3/rA:36OOCCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s2s3;s3;s3;s1s2;s4;s8;s10;s10;s11;s12;s13s14;s15;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s9;s9;s9;s11;s12;s13;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.416894 0.000000 2.501109 2.515071 0.000000 1.488929 2.893243 1.567495 0.000000 2.846759 1.474492 1.556792 2.499911 0.000000 3.046426 3.034203 1.546662 2.577751 2.537762 0.000000 3.858622 3.838556 1.547905 2.553845 2.509636 2.549366 0.000000 1.460301 1.465245 2.906468 2.430424 2.399990 3.613573 4.264338 0.000000 2.404464 4.302992 2.633396 1.528875 3.924021 3.112005 3.201047 3.727916 0.000000 2.427788 2.427664 4.303339 3.764628 3.737677 4.693491 5.735960 1.513954 4.824161 0.000000 2.793090 3.698588 5.128797 4.250840 4.891727 5.411611 6.559278 2.543450 4.934838 1.414300 0.000000 3.713051 2.806341 5.153207 4.932198 4.241810 5.450924 6.554957 2.539317 6.112596 1.415350 2.441202 0.000000 4.187401 4.833422 6.478655 5.656745 6.145677 6.639706 7.937311 3.839793 6.276855 2.449958 1.412140 2.815708 0.000000 4.846796 4.192094 6.497109 6.182483 5.643245 6.670935 7.932872 3.836428 7.235435 2.450248 2.816281 1.411029 2.432102 0.000000 5.063155 5.057501 7.091772 6.511925 6.486181 7.214032 8.567194 4.371177 7.330673 2.857889 2.465956 2.465548 1.418293 1.419275 0.000000 6.538628 6.530664 8.588575 8.002639 7.976189 8.630622 10.075600 5.890623 8.748635 4.377179 3.860834 3.858829 2.558528 2.557108 1.519476 0.000000 2.115921 3.228201 2.178108 1.117881 2.701745 3.518323 2.718094 2.635498 2.176975 4.023542 4.551136 5.150487 5.953176 6.420537 6.785376 8.282650 0.000000 3.832995 2.061081 2.208410 3.483033 1.102913 2.739933 2.826459 3.325267 4.796480 4.486686 5.722582 4.728190 6.887089 6.088409 7.067839 8.507871 3.742998 0.000000 3.259770 2.122570 2.200109 2.769923 1.115064 3.505535 2.684713 2.667458 4.233916 4.048891 5.197298 4.544719 6.460351 5.949150 6.803422 8.297641 2.496072 1.807222 0.000000 3.518975 4.050181 2.204880 2.882176 3.513629 1.104906 2.803855 4.401013 2.839723 5.452381 5.962854 6.341614 7.191647 7.506801 7.904733 9.293192 3.870345 3.765257 4.368725 0.000000 4.012855 3.393681 2.191276 3.537412 2.765514 1.106302 2.806075 4.313707 4.156161 5.356451 6.223136 5.889716 7.389132 7.110913 7.803218 9.190448 4.349971 2.506740 3.761066 1.784364 0.000000 2.686261 2.711453 2.192578 2.799037 2.796041 1.102838 3.511191 3.197304 3.375025 3.985293 4.631249 4.705758 5.759968 5.819191 6.299096 7.668707 3.816812 3.074874 3.837657 1.793242 1.789781 0.000000 4.274136 4.695243 2.204320 2.886630 3.490541 2.776910 1.104387 4.974818 2.970014 6.402312 7.058997 7.337726 8.443767 8.676401 9.191613 10.685319 3.182615 3.812985 3.738167 2.576112 3.117485 3.796987 0.000000 4.105151 4.139965 2.212094 2.755148 2.799939 3.523531 1.107555 4.382883 3.483088 5.896525 6.717602 6.729479 8.110347 8.119250 8.753952 10.273409 2.449608 3.261144 2.510346 3.811541 3.840412 4.374248 1.789232 0.000000 4.672092 4.129133 2.195377 3.519023 2.717411 2.834928 1.106513 4.869819 4.239001 6.298332 7.258916 6.930802 8.593410 8.318253 9.086573 10.579955 3.701784 2.582388 2.953181 3.199690 2.640776 3.840020 1.781313 1.788446 0.000000 2.092801 2.093002 3.220301 2.617180 2.589990 4.290864 4.289774 1.121511 3.971828 2.196196 3.109295 3.066928 4.361240 4.330575 4.880872 6.374799 2.322313 3.580998 2.359771 5.046900 4.961137 4.096095 5.069522 4.119801 4.935758 0.000000 3.390311 4.994758 2.900651 2.186007 4.314090 3.451313 2.896674 4.587998 1.103925 5.808394 6.002731 7.053028 7.360082 8.235265 8.393934 9.827765 2.554690 5.084402 4.518702 3.003258 4.353532 3.999004 2.367517 3.111253 3.935205 4.695436 0.000000 2.644313 4.494152 2.931027 2.179951 4.275619 2.824300 3.677066 4.041878 1.102730 4.952641 4.975412 6.201965 6.229545 7.242689 7.278650 8.639833 3.100038 5.024370 4.823137 2.331203 3.883492 2.922547 3.345526 4.218841 4.580479 4.547378 1.795272 0.000000 2.634179 4.853296 3.566799 2.165976 4.664736 4.126729 4.152041 3.967679 1.103659 4.875110 4.720072 6.252338 6.001185 7.263270 7.180945 8.543328 2.479185 5.634692 4.834919 3.888519 5.197754 4.225167 3.953848 4.233521 5.227217 4.090500 1.788843 1.783522 0.000000 2.435399 4.045811 4.928728 3.800967 5.003621 5.244641 6.280398 2.739035 4.204158 2.168536 1.094003 3.429040 2.183750 3.910202 3.458096 4.740756 4.120188 5.935134 5.287965 5.621031 6.183379 4.557254 6.639375 6.420729 7.099942 3.224607 5.279221 4.262737 3.830027 0.000000 4.066218 2.465319 4.972710 5.052806 3.809293 5.314730 6.271668 2.732046 6.381653 2.169712 3.429084 1.094202 3.909806 2.182528 3.457865 4.738172 5.223111 4.098802 4.085999 6.311555 5.572912 4.688784 7.154070 6.442429 6.492040 3.152517 7.222378 6.515696 6.667841 4.326314 0.000000 4.819695 5.800797 7.224520 6.261219 7.050441 7.341588 8.660303 4.714806 6.662521 3.440016 2.173168 3.912740 1.097053 3.428602 2.176819 2.761695 6.567179 7.838218 7.360957 7.771772 8.159070 6.457769 9.070698 8.829265 9.386054 5.197873 7.750919 6.568011 6.246173 2.510818 5.006811 0.000000 5.818662 4.829431 7.254009 7.092735 6.256382 7.391853 8.653033 4.709977 8.215583 3.440475 3.913456 2.172227 3.428781 1.097199 2.178149 2.759512 7.310613 6.553626 6.547322 8.286309 7.705351 6.551729 9.454207 8.843868 8.932873 5.152034 9.188321 8.215094 8.299377 5.007351 2.509198 4.338733 0.000000 6.883857 7.204120 9.104403 8.350864 8.607046 9.193236 10.574692 6.382685 8.965333 4.896860 4.103454 4.627388 2.704850 3.447113 2.181598 1.104162 8.592518 9.233038 8.881039 9.775181 9.845109 8.244459 11.124501 10.728047 11.166260 6.799681 10.051808 8.874698 8.629513 4.806916 5.587350 2.481033 3.781906 0.000000 6.929133 6.867620 8.887002 8.402725 8.330297 8.737245 10.411243 6.367442 9.089421 4.873385 4.384180 4.321566 3.129829 3.043327 2.177842 1.107604 8.808639 8.778834 8.777946 9.367624 9.240650 7.713211 10.981521 10.716693 10.867163 6.995876 10.177323 8.851368 8.954563 5.233054 5.139731 3.266629 3.117482 1.781647 0.000000 7.208153 6.922401 9.139487 8.629971 8.365404 9.264974 10.590062 6.380696 9.498862 4.897905 4.602868 4.132654 3.412269 2.749610 2.182183 1.104783 8.823462 8.837461 8.606598 10.007105 9.755930 8.339842 11.279551 10.732081 11.036671 6.756394 10.554249 9.460425 9.319745 5.550897 4.851723 3.724483 2.566856 1.787662 1.780328 0.000000 1.3950264 0.2502266 0.2271045 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= 196 196 196 196 196 MxSgAt= 36 MxSgA2= 36. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F 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= 9316 NPrTT= 46756 LenC2= 8424 LenP2D= 27595. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 8.05D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 194 194 194 194 194 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -694.656747148413 -694.766533967398 -0.109786818985 -694.985992098534 -0.219458131137 -694.991761599825 -0.005769501291 -694.996113557993 -0.004351958167 -694.996382714597 -0.000269156604 -694.996400225386 -0.000017510789 -694.996404541062 -0.000004315677 -694.996390598182 0.000013942880 -694.996390910354 -0.000000312172 -694.996390858768 0.000000051586 -694.996391014840 -0.000000156073 -694.996391017129 -0.000000002289 -694.996391017373 -0.000000000244 -694.996391017434 -0.000000000062 -694.996391017444 -0.000000000009 -694.996391017 16 6.921733305754e+02 -3.894465722332e+03 1.369610653236e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216272. IVT= 141022 IEndB= 141022 NGot= 402653184 MDV= 200497113 LenX= 200497113 LenY= 200456672 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.06966144e-01 -3.80238473e-03 2.83874514e-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 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.011592380 -0.020008611 0.001318401 0.015945238 0.014171629 -0.007185175 -0.007360144 0.005165347 0.005996626 -0.002109429 -0.001635698 -0.003131250 -0.003045710 0.001765140 -0.006206017 0.009477854 -0.003839800 -0.002241734 -0.002363395 -0.000963198 -0.001699808 0.004128403 0.002497175 -0.010566600 -0.003353687 -0.005580752 -0.000082966 -0.005308522 0.004742247 0.012334819 -0.003518747 -0.000437209 0.004380830 -0.008847951 0.001741183 -0.007595718 0.002548235 -0.001685436 0.001806149 -0.001472866 -0.000116458 -0.001918128 0.007383026 0.000668719 0.000101748 0.011241350 -0.001543139 -0.003061374 -0.004915689 0.002628906 0.000818576 -0.007809754 -0.000570805 0.001771872 -0.005923308 0.000509305 0.006660231 -0.004366839 -0.005526201 -0.001083979 -0.003511971 0.006589083 -0.003069212 0.001076900 -0.000504952 -0.001288658 -0.002847781 -0.004731694 -0.001229599 -0.000303499 0.002125081 0.008072235 -0.001689700 0.005382273 -0.003844778 0.001567943 0.000685876 0.006254203 -0.006950344 -0.001338487 0.000587836 0.000713217 0.002143924 -0.002185772 0.000877801 -0.001161983 0.004414058 -0.002360084 0.000032668 0.004834806 -0.000471261 0.001327396 0.000377363 0.004938112 -0.001226414 0.003543497 0.002712819 0.000924391 -0.005324251 0.001954427 -0.000023337 0.004109964 0.002079509 -0.004383555 -0.001805354 0.000293465 0.002177386 -0.003862844 0.020008611 0.005136956 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -695.006755119196 -695.007134548184 -0.000379428987 -695.007134684637 -0.000000136453 -695.007135594722 -0.000000910085 -695.007230268049 -0.000094673327 -695.007230603175 -0.000000335125 -695.007230535053 0.000000068121 -695.007230659437 -0.000000124383 -695.007230663058 -0.000000003622 -695.007230663163 -0.000000000105 -695.007230663182 -0.000000000019 -695.007230663 11 6.914132691835e+02 -3.858574567673e+03 1.352115446286e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216272. IVT= 141022 IEndB= 141022 NGot= 402653184 MDV= 200497113 LenX= 200497113 LenY= 200456672 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.765383 -18.763989 -9.992661 -9.953058 -9.943123 -9.918508 -9.907370 -9.903695 -9.893737 -9.893591 -9.893271 -9.893265 -9.893103 -9.886394 -9.886392 -9.876574 -0.969009 -0.905786 -0.772433 -0.751901 -0.700875 -0.671741 -0.662434 -0.642565 -0.619162 -0.606671 -0.567836 -0.565506 -0.535773 -0.507513 -0.488320 -0.455036 -0.448736 -0.427600 -0.419398 -0.405744 -0.398932 -0.397650 -0.379677 -0.368271 -0.365463 -0.361343 -0.350465 -0.350102 -0.341115 -0.337607 -0.331850 -0.329678 -0.314563 -0.306563 -0.302337 -0.295383 -0.290707 -0.286777 -0.270751 -0.265442 -0.218886 -0.214994 -0.207873 -0.205012 -0.029488 -0.026997 0.058198 0.066513 0.075632 0.094269 0.099056 0.102140 0.107158 0.112384 0.113428 0.120722 0.132320 0.136645 0.141443 0.146851 0.151892 0.159656 0.160774 0.165218 0.167333 0.171467 0.172155 0.173920 0.186994 0.192693 0.193584 0.203714 0.208962 0.212613 0.217796 0.222003 0.223398 0.235546 0.244191 0.252795 0.256622 0.260870 0.266224 0.274903 0.287158 0.288021 0.302923 0.317011 0.326200 0.330841 0.337228 0.347061 0.356683 0.359550 0.362743 0.369626 0.373499 0.389948 0.393889 0.397789 0.402524 0.406723 0.413201 0.419307 0.424570 0.431604 0.434595 0.446049 0.453072 0.460858 0.493695 0.497683 0.507315 0.511790 0.518925 0.532938 0.538448 0.566497 0.600102 0.622447 0.644372 0.655350 0.669864 0.706632 0.729354 0.758204 0.767683 0.812030 0.842707 0.875981 0.896130 0.906655 0.917163 0.924237 0.940940 0.953522 0.965355 0.974491 0.996328 1.008114 1.029332 1.038189 1.052930 1.058981 1.062844 1.069910 1.085906 1.093587 1.104086 1.112731 1.133082 1.148318 1.163228 1.169012 1.194119 1.221113 1.227385 1.245040 1.261190 1.274968 1.303890 1.333941 1.361628 1.380643 1.455237 1.484015 1.777398 1.832851 22.343586 22.463630 22.532424 22.581547 22.586804 22.591672 22.618099 22.641909 22.655850 22.663028 22.673008 22.689992 22.726479 22.799320 41.550499 41.572232 29.116866 29.116612 15.959871 15.959518 15.957781 15.959485 15.956671 15.953565 15.954078 15.954680 15.954901 15.955041 15.956426 15.955586 15.956125 15.956246 2.308203 2.671246 1.477543 1.447568 1.568353 1.496702 1.602574 1.533372 1.330206 1.563299 1.472712 1.720623 1.452572 1.486525 1.312178 1.253224 1.472585 1.215831 1.065716 1.210182 1.320175 1.300079 1.265186 1.300087 0.954911 1.205874 1.262440 1.145427 1.231675 1.307239 1.131548 1.257355 1.305245 1.413506 1.095783 1.476450 1.357304 1.383290 1.838348 2.026518 2.119261 1.186466 2.285340 1.252465 1.480822 1.366601 1.804738 1.995143 1.282860 1.213168 1.494535 1.203588 1.256358 1.341251 1.323055 1.174028 1.203041 1.272431 1.357582 1.062649 1.437685 1.345257 1.265644 1.339377 1.283588 1.146648 1.081137 1.155671 1.146599 1.444483 1.411227 1.565804 1.181794 1.604930 1.356998 1.325015 1.540779 1.438073 1.438779 1.681865 1.669889 1.279028 1.237222 1.290918 1.252748 1.268640 1.379932 1.279698 2.009783 1.608508 1.297561 1.700691 2.030814 1.480805 1.597585 1.781131 1.813802 2.004446 2.324669 2.088938 1.939350 1.927140 1.666018 1.993858 1.912133 1.943354 2.491600 1.650204 2.118652 1.782102 1.840030 2.002938 1.992873 1.739565 2.001304 2.092742 1.959801 1.956335 2.159281 2.283005 3.452871 2.548303 2.155588 1.868703 2.202753 2.357216 2.356401 2.542449 2.801516 2.757920 3.103084 3.150220 2.936418 2.839223 2.947937 2.998370 3.049957 3.027365 2.900363 3.003646 2.907900 2.903515 2.786878 2.872132 2.622893 2.660680 2.699067 2.787275 2.784168 2.646258 2.706988 2.855938 2.756331 2.797265 2.632067 2.797581 2.766131 2.756505 2.811584 2.627879 2.977140 2.790583 3.163868 2.806095 3.005511 2.964939 5.320771 5.191956 57.406322 57.414235 57.411387 57.405782 57.404271 57.407733 57.393657 57.393186 57.392251 57.396007 57.384089 57.384259 57.397374 57.382242 105.843172 105.845714 6.914132691835D+02 PT8630.900S 2017-12-18T10:35:04.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 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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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.13242 0.85928 0.94550 0.93198 0.99484 1.08194 1.32729 0.24191 0.29128 0.46403 1.13242 0.85929 0.94833 0.91383 1.00384 1.25294 1.14761 0.24595 0.40962 0.33022 1.17438 0.81405 0.72814 0.45768 0.85306 0.85659 0.86072 -0.02766 -0.00871 -0.03092 1.17450 0.81394 0.74049 0.57659 0.70190 0.91751 0.90316 -0.00344 0.08390 0.09553 1.17444 0.81402 0.74234 0.63905 0.71295 0.90687 0.95631 0.05853 0.13404 0.25339 1.17423 0.81428 0.72254 0.71165 0.94025 0.90329 0.86787 0.25113 0.18845 0.15191 1.17425 0.81428 0.72204 0.72060 0.87241 0.91973 0.91569 0.15387 0.23904 0.22607 1.17454 0.81392 0.75807 0.56739 0.88826 0.75849 0.84303 0.02525 0.09415 0.13246 1.17420 0.81427 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15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O O C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.270472 -0.244043 0.322683 -0.004078 -0.391934 -0.725576 -0.757995 -0.055558 -0.771104 0.357578 -0.398604 -0.388888 -0.390983 -0.374729 0.440557 -0.810390 0.186269 0.231772 0.187096 0.210806 0.199872 0.263342 0.224333 0.211255 0.218237 0.186124 0.215330 0.241674 0.232486 0.260654 0.258477 0.227226 0.227021 0.222852 0.235038 0.223671 0.00000 -6.99048467e-01 1.91903810e-01 4.32272187e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.7768 0.4878 1.0987 2.1453 -80.1600 -94.7894 -98.0455 -2.0458 -2.7598 -1.8512 10.8383 -3.7911 -7.0472 -2.0458 -2.7598 -1.8512 44.8304 1.2947 20.3219 9.4430 -2.1018 -4.4108 1.9027 1.2962 6.4902 -5.9573 -5240.9570 -755.5891 -493.2228 -52.9459 19.7607 -44.4382 101.5105 54.3031 113.9536 -1000.1048 -1000.8443 -197.0224 -4.1359 21.8585 -24.8055 0 -695.0072307 7.534E-9 1.085E-5 8.0580185,-2.8186081,-5.2394104,-1.5209807,-2.0518467,-1.3763238 C01 [X(C14H20O2)] -0.6990485 0.1919038 0.4322722 @ 0.000001358 0.000030185 -0.000001843 0.000004460 -0.000017608 0.000000866 -0.000016127 -0.000013706 0.000012594 0.000013720 0.000005686 0.000013358 0.000033641 0.000017599 -0.000017808 0.000001456 0.000006518 0.000015512 0.000012426 -0.000005289 -0.000015133 -0.000012310 -0.000022817 0.000013213 -0.000018388 0.000001795 -0.000015035 -0.000010529 -0.000010982 -0.000027382 0.000018841 -0.000011795 0.000010987 -0.000029836 -0.000015770 0.000022524 -0.000000925 0.000027543 0.000010446 0.000004300 0.000001282 -0.000004051 0.000008445 -0.000016093 0.000003606 -0.000008964 -0.000001698 -0.000001310 -0.000004629 0.000013542 -0.000006060 -0.000002359 0.000001636 -0.000000509 -0.000004005 0.000002747 0.000005690 0.000001593 -0.000007745 -0.000005929 -0.000000092 0.000006382 -0.000001258 -0.000000068 -0.000007058 -0.000004709 -0.000005516 0.000001611 0.000006504 -0.000000622 0.000003210 0.000001938 -0.000000334 -0.000002832 -0.000005259 -0.000000225 0.000008858 0.000009406 0.000003759 0.000000511 0.000007436 -0.000003130 0.000002309 -0.000009038 0.000004509 0.000003679 0.000002084 -0.000008808 -0.000001887 -0.000010109 0.000014225 0.000009001 -0.000018654 -0.000005300 -0.000005150 0.000005436 0.000001842 -0.000002989 -0.000003155 0.000002338 -0.000003457 0.000001477 0.000005279 -0.000000287 0.000000735 -0.000000024 0.000003071 0.000003431 200.14859999999993 AuxInfo=1/0/N:16,9,6,7,13,14,11,12,5,15,4,10,8,3,2,1/E:(3,4)(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,10.3,12.3/rA:36OOCCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s2s3;s3;s3;s1s2;s4;s8;s10;s10;s11;s12;s13s14;s15;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s9;s9;s9;s11;s12;s13;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000234693 EM64L-G09RevD.01 18-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C14H20O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 200.14859999999993 0 1 AuxInfo=1/0/N:16,9,6,7,13,14,11,12,5,15,4,10,8,3,2,1/E:(3,4)(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,10.3,12.3/rA:36OOCCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s2s3;s3;s3;s1s2;s4;s8;s10;s10;s11;s12;s13s14;s15;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s9;s9;s9;s11;s12;s13;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1910.inp" -scrdir="/scratch/" chk=000234693-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000234693 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000381 0.000059 0.090066 0.028913 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.768303e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1120.0386130378 200 464 200 60 60 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200.14859999999993 AuxInfo=1/0/N:16,9,6,7,13,14,11,12,5,15,4,10,8,3,2,1/E:(3,4)(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,10.3,12.3/rA:36OOCCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s2s3;s3;s3;s1s2;s4;s8;s10;s10;s11;s12;s13s14;s15;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s9;s9;s9;s11;s12;s13;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.416894 0.000000 2.501110 2.515071 0.000000 1.488929 2.893244 1.567496 0.000000 2.846760 1.474492 1.556793 2.499913 0.000000 3.046427 3.034203 1.546662 2.577752 2.537763 0.000000 3.858622 3.838556 1.547904 2.553846 2.509636 2.549366 0.000000 1.460300 1.465245 2.906468 2.430423 2.399990 3.613573 4.264338 0.000000 2.404464 4.302991 2.633396 1.528874 3.924021 3.112006 3.201047 3.727915 0.000000 2.427788 2.427664 4.303339 3.764628 3.737677 4.693491 5.735960 1.513954 4.824161 0.000000 2.793089 3.698587 5.128797 4.250839 4.891727 5.411612 6.559277 2.543449 4.934837 1.414299 0.000000 3.713051 2.806341 5.153207 4.932197 4.241810 5.450924 6.554957 2.539317 6.112596 1.415349 2.441202 0.000000 4.187400 4.833422 6.478654 5.656745 6.145677 6.639707 7.937310 3.839792 6.276854 2.449958 1.412140 2.815708 0.000000 4.846795 4.192094 6.497109 6.182483 5.643245 6.670935 7.932872 3.836429 7.235434 2.450247 2.816280 1.411029 2.432102 0.000000 5.063155 5.057501 7.091773 6.511925 6.486181 7.214033 8.567194 4.371177 7.330673 2.857890 2.465957 2.465549 1.418293 1.419275 0.000000 6.538628 6.530664 8.588576 8.002639 7.976189 8.630623 10.075600 5.890624 8.748635 4.377179 3.860834 3.858829 2.558529 2.557108 1.519476 0.000000 2.115921 3.228201 2.178108 1.117881 2.701746 3.518323 2.718095 2.635497 2.176974 4.023542 4.551135 5.150486 5.953175 6.420537 6.785377 8.282650 0.000000 3.832995 2.061081 2.208410 3.483034 1.102912 2.739932 2.826458 3.325267 4.796479 4.486687 5.722582 4.728190 6.887089 6.088409 7.067840 8.507871 3.742998 0.000000 3.259770 2.122571 2.200109 2.769924 1.115064 3.505535 2.684713 2.667459 4.233915 4.048891 5.197298 4.544719 6.460351 5.949150 6.803423 8.297642 2.496072 1.807222 0.000000 3.518975 4.050181 2.204881 2.882176 3.513630 1.104907 2.803855 4.401013 2.839724 5.452381 5.962854 6.341614 7.191647 7.506801 7.904734 9.293192 3.870346 3.765257 4.368725 0.000000 4.012856 3.393681 2.191276 3.537413 2.765514 1.106301 2.806075 4.313707 4.156161 5.356451 6.223135 5.889715 7.389132 7.110912 7.803218 9.190448 4.349971 2.506740 3.761066 1.784363 0.000000 2.686262 2.711453 2.192578 2.799037 2.796041 1.102838 3.511191 3.197304 3.375025 3.985293 4.631249 4.705758 5.759969 5.819191 6.299097 7.668708 3.816812 3.074875 3.837657 1.793241 1.789780 0.000000 4.274136 4.695243 2.204320 2.886631 3.490542 2.776910 1.104387 4.974817 2.970014 6.402312 7.058996 7.337726 8.443767 8.676401 9.191614 10.685319 3.182615 3.812984 3.738166 2.576112 3.117485 3.796987 0.000000 4.105152 4.139965 2.212094 2.755149 2.799939 3.523531 1.107555 4.382883 3.483088 5.896526 6.717602 6.729479 8.110347 8.119251 8.753952 10.273410 2.449609 3.261143 2.510345 3.811541 3.840412 4.374248 1.789232 0.000000 4.672092 4.129133 2.195376 3.519024 2.717411 2.834928 1.106513 4.869818 4.239001 6.298332 7.258915 6.930802 8.593410 8.318253 9.086573 10.579956 3.701784 2.582388 2.953181 3.199691 2.640777 3.840020 1.781314 1.788445 0.000000 2.092801 2.093002 3.220301 2.617180 2.589990 4.290865 4.289775 1.121510 3.971828 2.196196 3.109295 3.066927 4.361239 4.330575 4.880873 6.374799 2.322313 3.580998 2.359772 5.046901 4.961137 4.096095 5.069523 4.119801 4.935759 0.000000 3.390312 4.994759 2.900652 2.186008 4.314091 3.451313 2.896675 4.587998 1.103926 5.808395 6.002731 7.053028 7.360082 8.235265 8.393934 9.827766 2.554691 5.084402 4.518703 3.003258 4.353532 3.999005 2.367517 3.111253 3.935206 4.695437 0.000000 2.644313 4.494152 2.931027 2.179951 4.275620 2.824300 3.677066 4.041878 1.102731 4.952641 4.975412 6.201964 6.229545 7.242689 7.278650 8.639833 3.100038 5.024370 4.823137 2.331203 3.883492 2.922547 3.345526 4.218841 4.580479 4.547379 1.795272 0.000000 2.634180 4.853296 3.566800 2.165976 4.664737 4.126730 4.152041 3.967679 1.103659 4.875110 4.720072 6.252338 6.001185 7.263270 7.180945 8.543328 2.479185 5.634693 4.834919 3.888519 5.197754 4.225168 3.953848 4.233522 5.227218 4.090501 1.788843 1.783522 0.000000 2.435400 4.045812 4.928728 3.800967 5.003622 5.244642 6.280399 2.739035 4.204158 2.168536 1.094003 3.429040 2.183749 3.910202 3.458096 4.740755 4.120188 5.935134 5.287966 5.621031 6.183379 4.557254 6.639375 6.420730 7.099943 3.224607 5.279221 4.262738 3.830027 0.000000 4.066218 2.465319 4.972710 5.052806 3.809293 5.314730 6.271668 2.732047 6.381653 2.169712 3.429083 1.094202 3.909805 2.182527 3.457864 4.738172 5.223111 4.098803 4.086000 6.311556 5.572913 4.688785 7.154070 6.442429 6.492041 3.152516 7.222379 6.515696 6.667841 4.326314 0.000000 4.819694 5.800797 7.224521 6.261218 7.050441 7.341589 8.660303 4.714806 6.662521 3.440015 2.173168 3.912740 1.097053 3.428602 2.176819 2.761695 6.567178 7.838218 7.360957 7.771772 8.159070 6.457770 9.070698 8.829265 9.386054 5.197872 7.750920 6.568012 6.246173 2.510817 5.006810 0.000000 5.818661 4.829431 7.254009 7.092735 6.256381 7.391853 8.653032 4.709977 8.215582 3.440475 3.913456 2.172227 3.428781 1.097199 2.178149 2.759513 7.310613 6.553627 6.547322 8.286309 7.705350 6.551729 9.454206 8.843868 8.932873 5.152033 9.188321 8.215094 8.299377 5.007351 2.509197 4.338733 0.000000 6.883857 7.204120 9.104403 8.350864 8.607046 9.193237 10.574693 6.382685 8.965333 4.896860 4.103455 4.627388 2.704851 3.447113 2.181598 1.104162 8.592518 9.233038 8.881039 9.775181 9.845109 8.244460 11.124501 10.728048 11.166260 6.799681 10.051808 8.874698 8.629513 4.806916 5.587350 2.481033 3.781906 0.000000 6.929133 6.867621 8.887003 8.402724 8.330297 8.737245 10.411243 6.367442 9.089420 4.873385 4.384180 4.321567 3.129829 3.043327 2.177842 1.107603 8.808639 8.778835 8.777947 9.367624 9.240650 7.713212 10.981521 10.716693 10.867164 6.995876 10.177323 8.851368 8.954563 5.233053 5.139731 3.266629 3.117483 1.781647 0.000000 7.208152 6.922401 9.139487 8.629970 8.365404 9.264975 10.590062 6.380696 9.498862 4.897905 4.602868 4.132654 3.412269 2.749609 2.182182 1.104783 8.823462 8.837462 8.606598 10.007105 9.755929 8.339843 11.279551 10.732081 11.036671 6.756393 10.554249 9.460425 9.319745 5.550897 4.851723 3.724482 2.566857 1.787661 1.780328 0.000000 C14H20O2 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 0 200.14859999999993 AuxInfo=1/0/N:16,9,6,7,13,14,11,12,5,15,4,10,8,3,2,1/E:(3,4)(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,10.3,12.3/rA:36OOCCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s2s3;s3;s3;s1s2;s4;s8;s10;s10;s11;s12;s13s14;s15;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s9;s9;s9;s11;s12;s13;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3950263 0.2502266 0.2271045 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= 9316 NPrTT= 46756 LenC2= 8424 LenP2D= 27595. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 8.05D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 194 195 195 196 196 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -694.689130863281 -694.791349253651 -0.102218390370 -694.996062606979 -0.204713353328 -695.002236503561 -0.006173896582 -695.006933962921 -0.004697459360 -695.007229504493 -0.000295541572 -695.007253893255 -0.000024388762 -695.007258736986 -0.000004843731 -695.007244340269 0.000014396717 -695.007244668029 -0.000000327761 -695.007244633030 0.000000034999 -695.007244716589 -0.000000083559 -695.007244720033 -0.000000003444 -695.007244720174 -0.000000000141 -695.007244720192 -0.000000000018 -695.007244720206 -0.000000000014 -695.007244720 16 6.914133319833e+02 -3.858574658282e+03 1.352115468541e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=206216608. IVT= 141358 IEndB= 141358 NGot= 402653184 MDV= 200496777 LenX= 200496777 LenY= 200456336 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652620 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=206085806. 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 8.40D-15 1.00D-09 XBig12= 2.64D+02 9.50D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 8.40D-15 1.00D-09 XBig12= 6.25D+01 1.95D+00. 108 vectors produced by pass 2 Test12= 8.40D-15 1.00D-09 XBig12= 2.68D-01 6.32D-02. 108 vectors produced by pass 3 Test12= 8.40D-15 1.00D-09 XBig12= 4.29D-05 8.76D-04. 56 vectors produced by pass 4 Test12= 8.40D-15 1.00D-09 XBig12= 4.42D-09 5.12D-06. 3 vectors produced by pass 5 Test12= 8.40D-15 1.00D-09 XBig12= 1.99D-13 2.99D-08. 1 vectors produced by pass 6 Test12= 8.40D-15 1.00D-09 XBig12= 2.09D-16 1.10D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 492 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 156.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 213.106 1.087 150.488 9.231 0.582 105.265 315.174 1.227 286.902 23.304 1.127 173.366 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2101.300S 2017-12-18T10:44:00.000+01:00 -18.76540 -18.76398 -9.99266 -9.95306 -9.94312 -9.91851 -9.90737 -9.90369 -9.89374 -9.89359 -9.89327 -9.89327 -9.89310 -9.88640 -9.88639 -9.87657 -0.96902 -0.90579 -0.77244 -0.75190 -0.70087 -0.67174 -0.66243 -0.64257 -0.61916 -0.60667 -0.56783 -0.56551 -0.53577 -0.50751 -0.48832 -0.45504 -0.44874 -0.42760 -0.41940 -0.40575 -0.39893 -0.39765 -0.37968 -0.36827 -0.36546 -0.36134 -0.35047 -0.35010 -0.34111 -0.33760 -0.33185 -0.32968 -0.31456 -0.30656 -0.30233 -0.29538 -0.29070 -0.28678 -0.27075 -0.26544 -0.21889 -0.21499 -0.20788 -0.20501 -0.02948 -0.02699 0.05820 0.06652 0.07563 0.09427 0.09906 0.10215 0.10716 0.11238 0.11342 0.12072 0.13232 0.13664 0.14145 0.14685 0.15189 0.15966 0.16078 0.16522 0.16734 0.17147 0.17216 0.17393 0.18700 0.19270 0.19359 0.20372 0.20896 0.21262 0.21780 0.22201 0.22340 0.23555 0.24420 0.25279 0.25663 0.26089 0.26623 0.27491 0.28717 0.28802 0.30299 0.31704 0.32620 0.33085 0.33723 0.34706 0.35668 0.35956 0.36274 0.36962 0.37350 0.38996 0.39389 0.39779 0.40252 0.40673 0.41321 0.41931 0.42458 0.43160 0.43461 0.44613 0.45308 0.46087 0.49371 0.49770 0.50734 0.51183 0.51891 0.53294 0.53843 0.56650 0.60010 0.62245 0.64438 0.65534 0.66982 0.70666 0.72938 0.75823 0.76770 0.81204 0.84271 0.87599 0.89613 0.90666 0.91716 0.92424 0.94095 0.95353 0.96535 0.97451 0.99633 1.00813 1.02934 1.03820 1.05293 1.05898 1.06285 1.06992 1.08593 1.09360 1.10410 1.11276 1.13309 1.14835 1.16325 1.16904 1.19412 1.22113 1.22741 1.24504 1.26119 1.27499 1.30387 1.33395 1.36169 1.38065 1.45525 1.48400 1.77739 1.83282 22.34359 22.46363 22.53243 22.58154 22.58680 22.59167 22.61810 22.64191 22.65585 22.66303 22.67301 22.68999 22.72648 22.79932 41.55049 41.57224 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 O O C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.270495 -0.244057 0.322565 -0.003969 -0.391832 -0.725511 -0.757924 -0.055484 -0.771102 0.357589 -0.398611 -0.389042 -0.391107 -0.374744 0.440669 -0.810385 0.186225 0.231729 0.187080 0.210813 0.199851 0.263308 0.224337 0.211230 0.218239 0.186077 0.215351 0.241696 0.232474 0.260664 0.258540 0.227262 0.227027 0.222850 0.235025 0.223662 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 O O C C C C C C C C C C C C C C -0.270495 -0.244057 0.322565 0.182255 0.026977 -0.051538 -0.104119 0.130593 -0.081581 0.357589 -0.137946 -0.130502 -0.163845 -0.147717 0.440669 -0.128848 0.00000 -7.06366610e-01 2.46282373e-02 -4.61208841e-01 2.13105914e+02 1.08719865e+00 1.50488455e+02 9.23120927e+00 5.81822527e-01 1.05265242e+02 -3.1920 -0.0007 -0.0005 -0.0003 0.8563 7.1475 17.2747 26.9837 46.7450 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.0376 26.9483 46.7358 94.2064 105.4790 150.3299 165.2380 208.3973 218.9754 224.4851 228.9952 265.0487 266.2727 283.8623 322.2312 348.9835 353.3511 396.2394 406.6389 432.7950 459.0144 481.6637 505.6873 539.6367 597.4143 627.2232 636.5881 713.6858 724.1404 771.8816 811.0255 837.4984 857.1165 869.4494 887.4176 896.9852 924.5421 941.4291 942.6088 969.2159 977.3582 982.3534 988.9594 1001.8739 1013.7147 1027.1672 1040.3978 1046.6182 1088.9623 1122.4574 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