Gaussian 09 GINC-KIMIK2072 CBGUSER 000208900 EM64L-G09RevD.01 12-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 222.0913999999999 0 1 AuxInfo=1/0/N:16,14,12,10,11,13,15,7,9,8,4,3,2,5,6,1/CRV:7.3,9.2,14.1,15.1/rA:29OOOOO1O1NNN2CCCCCC3CHHHHHHHHHHHHH/rB:;;;;;;;s6s8;s3;s2s10;s4s10;s1s7s11;s1s12;s5s7s8;s8;s10;s11;s12;s13;s14;s14;s7;s2;s3;s4;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15528.inp" -scrdir="/scratch/" chk=000208900.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 000208900 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 16 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 0 0 0 0 0 0 0 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 (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 1 1 2 2 3 3 4 4 5 6 7 7 7 8 8 8 10 10 10 11 11 12 12 13 14 14 16 16 16 13 14 11 24 10 25 12 26 15 9 13 15 23 9 15 16 11 12 17 13 18 14 19 20 21 22 27 28 29 1.4504 1.4385 1.4358 0.9813 1.4223 0.999 1.4342 0.9915 1.2136 1.1904 1.4748 1.4117 1.0276 1.3545 1.4593 1.4909 1.5513 1.5485 1.1201 1.5553 1.1126 1.5295 1.1152 1.1234 1.1033 1.1085 1.1028 1.104 1.1063 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 11 10 12 13 13 15 9 9 15 6 3 3 3 11 11 12 2 2 2 10 10 13 4 4 4 10 10 14 1 1 1 7 7 11 1 1 1 12 12 21 5 5 7 8 8 8 27 27 28 1 2 3 4 7 7 7 8 8 8 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 14 24 25 26 15 23 23 15 16 16 8 11 12 17 12 17 17 10 13 18 13 18 18 10 14 19 14 19 19 7 11 20 11 20 20 12 21 22 21 22 22 7 8 8 27 28 29 28 29 29 113.8045 110.7219 110.5 109.7314 117.9901 114.828 119.2655 120.6205 123.1013 116.271 118.5091 107.8275 108.6313 103.9419 114.9752 108.5778 112.2249 103.4501 104.2973 110.3143 115.9679 109.5833 112.6148 107.1709 110.2949 102.9981 112.1614 110.7242 112.9548 101.7614 112.8968 109.2523 110.0946 111.9937 110.5838 107.7579 110.7093 102.3621 113.1761 112.4678 109.8179 123.2889 119.7805 116.7357 110.3951 110.1961 110.7982 108.4803 108.3392 108.5644 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 14 13 13 13 24 24 24 25 25 25 26 26 26 15 15 15 23 23 23 13 13 23 23 15 16 9 9 16 16 9 9 9 15 15 15 3 3 3 12 12 12 17 17 17 3 3 3 11 11 11 17 17 17 2 2 2 10 10 10 18 18 18 4 4 4 10 10 10 19 19 19 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 14 14 14 11 11 11 10 10 10 12 12 12 13 13 13 13 13 13 15 15 15 15 9 9 15 15 15 15 16 16 16 16 16 16 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 7 11 20 12 21 22 10 13 18 11 12 17 10 14 19 1 11 20 1 11 20 5 8 5 8 6 6 5 7 5 7 27 28 29 27 28 29 2 13 18 2 13 18 2 13 18 4 14 19 4 14 19 4 14 19 1 7 20 1 7 20 1 7 20 1 21 22 1 21 22 1 21 22 -173.2549 -55.2925 68.1958 68.9702 -55.2842 -172.2792 -147.5408 90.7536 -30.4102 93.6237 -31.5793 -151.2474 85.1444 -37.2142 -158.0193 -101.5722 138.471 15.0002 47.2862 -72.6707 163.8586 -20.3753 164.7194 -167.8258 17.2688 -179.3261 -0.3388 171.5278 -13.3784 -7.5262 167.5676 83.8884 -35.9199 -156.0916 -97.0834 143.1083 22.9366 100.1456 -146.3442 -17.4972 -138.5221 -25.0119 103.8352 -11.8845 101.6257 -129.5272 37.9608 159.1488 -73.6689 -82.9329 38.2551 165.4374 152.3181 -86.4939 40.6884 144.7851 -102.2525 22.0365 31.7616 144.724 -90.987 -95.5935 17.369 141.6579 60.8788 -176.3682 -51.1892 -58.4945 64.2585 -170.5625 175.5279 -61.7191 63.4599 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 162 174 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 29 29 29 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= 7503 NPrTT= 38601 LenC2= 6699 LenP2D= 22271. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 2.18D-03 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00128 0.00214 0.00369 0.00579 0.00665 0.00852 0.00937 0.01110 0.01259 0.01336 0.01466 0.01565 0.02913 0.03243 0.04146 0.04379 0.04719 0.04948 0.04952 0.05226 0.05376 0.05641 0.05680 0.06519 0.06778 0.07208 0.07412 0.07445 0.07596 0.08203 0.10406 0.11340 0.11440 0.12196 0.15250 0.15428 0.15599 0.15965 0.16048 0.16175 0.16228 0.16522 0.17545 0.18010 0.19842 0.20066 0.22101 0.24557 0.24999 0.25432 0.26313 0.26898 0.27187 0.28971 0.31294 0.31566 0.31974 0.32089 0.32342 0.32736 0.32963 0.33129 0.33254 0.33368 0.33404 0.34495 0.36648 0.36949 0.38007 0.39753 0.40714 0.42085 0.42529 0.43683 0.45881 0.48109 0.49318 0.50959 0.54163 0.88882 1.00577 RFO step: Lambda=-1.85789863D-07. 1 2 3 0.00160899 0.00000345 0.00000000 0.00000322 0.00000007 0.00000007 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 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 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 2.81535 2.79982 2.76125 1.87270 2.75729 1.88483 2.80161 1.88048 2.37293 2.41183 2.72788 2.61661 1.94025 2.64360 2.74409 2.78221 2.92942 2.93272 2.08832 2.93724 2.10508 2.89591 2.08387 2.09421 2.09689 2.08105 2.08509 2.08524 2.07641 1.90730 1.90952 1.84810 1.86946 2.11862 2.09772 2.03865 2.03573 2.13173 2.11563 1.99331 1.94469 1.90266 1.84787 1.95722 1.88153 1.92679 1.85474 1.91089 1.94830 1.95282 1.89861 1.89887 1.89404 1.91956 1.83151 1.95659 1.90648 1.95079 1.87760 1.93055 1.90770 1.94232 1.88998 1.91472 1.89068 1.92451 1.84001 1.94718 1.94340 1.91500 2.19968 2.10258 1.98070 1.91872 1.91856 1.87622 1.88861 1.93232 1.92967 3.03375 -1.12473 0.98525 1.17153 -0.96386 -3.02966 -2.97993 1.19121 -0.91244 1.49831 -0.67101 -2.74390 1.52414 -0.62195 -2.72269 -1.67113 2.49469 0.38885 1.20950 -0.90787 -3.01371 -0.16145 3.00315 -3.05050 0.11410 -3.13341 -0.00607 3.11622 -0.04696 -0.01127 3.10874 1.03929 -1.03791 -3.13925 -2.11720 2.08879 -0.01255 1.29215 -2.90616 -0.80781 -2.85278 -0.76791 1.33044 -0.72826 1.35662 -2.82823 0.87278 2.99634 -1.11476 -1.28914 0.83443 3.00651 2.89564 -1.26399 0.90809 2.96445 -1.23259 0.85864 0.91294 2.99909 -1.19286 -1.18525 0.90090 2.99213 1.08258 -3.07911 -0.93305 -1.02629 1.09520 -3.04192 3.10962 -1.05207 1.09399 0.00007 -0.00008 -0.00010 -0.00001 -0.00005 -0.00003 -0.00004 -0.00001 0.00001 -0.00009 -0.00004 0.00002 0.00002 0.00003 0.00002 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0.00083 0.00011 0.00004 0.00008 0.00001 -0.00023 -0.00003 0.00005 0.00012 -0.00014 -0.00008 0.00378 0.00368 0.00340 0.00399 0.00389 0.00361 -0.00018 0.00000 -0.00026 -0.00032 -0.00014 -0.00040 -0.00023 -0.00006 -0.00032 -0.00016 -0.00004 -0.00008 -0.00025 -0.00014 -0.00017 -0.00017 -0.00005 -0.00009 0.00012 -0.00002 0.00009 0.00028 0.00015 0.00025 0.00038 0.00024 0.00035 0.00040 0.00057 0.00060 0.00034 0.00051 0.00054 0.00059 0.00077 0.00080 0.00003 -0.00005 -0.00015 0.00004 -0.00009 -0.00001 -0.00002 0.00003 0.00002 -0.00003 0.00001 0.00010 0.00009 0.00014 0.00007 0.00003 0.00006 0.00018 0.00000 -0.00006 0.00002 0.00006 -0.00002 0.00003 -0.00001 0.00001 0.00001 -0.00001 -0.00003 0.00003 -0.00007 -0.00005 -0.00005 -0.00006 0.00001 -0.00027 0.00004 0.00006 -0.00010 0.00012 0.00016 0.00006 -0.00010 0.00000 -0.00027 0.00015 0.00017 0.00005 -0.00017 -0.00017 0.00018 -0.00006 0.00022 -0.00011 -0.00011 0.00012 -0.00016 0.00003 0.00010 0.00003 0.00000 -0.00016 0.00006 -0.00003 0.00005 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0.00086 0.00076 0.00107 0.00122 0.00112 2.81540 2.79967 2.76095 1.87276 2.75716 1.88476 2.80137 1.88044 2.37290 2.41152 2.72786 2.61671 1.94025 2.64370 2.74405 2.78224 2.92965 2.93299 2.08828 2.93722 2.10516 2.89592 2.08383 2.09418 2.09688 2.08107 2.08514 2.08515 2.07641 1.90745 1.90951 1.84810 1.86951 2.11847 2.09767 2.03855 2.03581 2.13171 2.11557 1.99357 1.94502 1.90249 1.84782 1.95728 1.88110 1.92706 1.85469 1.91129 1.94825 1.95247 1.89890 1.89863 1.89422 1.91952 1.83148 1.95679 1.90602 1.95091 1.87767 1.93046 1.90770 1.94213 1.89005 1.91486 1.89072 1.92457 1.84003 1.94725 1.94323 1.91498 2.19959 2.10259 1.98078 1.91893 1.91825 1.87620 1.88865 1.93195 1.93011 3.03345 -1.12527 0.98483 1.17123 -0.96431 -3.03012 -2.98450 1.18688 -0.91670 1.49711 -0.67239 -2.74547 1.52383 -0.62260 -2.72345 -1.66952 2.49648 0.39053 1.20972 -0.90747 -3.01341 -0.16236 3.00210 -3.05007 0.11439 -3.13373 -0.00631 3.11570 -0.04735 -0.01186 3.10828 1.04420 -1.03299 -3.13468 -2.11220 2.09379 -0.00790 1.29154 -2.90652 -0.80850 -2.85334 -0.76821 1.32981 -0.72874 1.35639 -2.82878 0.87265 2.99641 -1.11472 -1.28961 0.83416 3.00621 2.89549 -1.26392 0.90812 2.96508 -1.23206 0.85923 0.91359 2.99964 -1.19225 -1.18459 0.90146 2.99276 1.08364 -3.07791 -0.93195 -1.02558 1.09606 -3.04116 3.11069 -1.05085 1.09511 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000119 0.000023 0.009752 0.001609 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.261266e-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 1 1 2 2 3 3 4 4 5 6 7 7 7 8 8 8 10 10 10 11 11 12 12 13 14 14 16 16 16 13 14 11 24 10 25 12 26 15 9 13 15 23 9 15 16 11 12 17 13 18 14 19 20 21 22 27 28 29 1.4898 1.4816 1.4612 0.991 1.4591 0.9974 1.4826 0.9951 1.2557 1.2763 1.4435 1.3847 1.0267 1.3989 1.4521 1.4723 1.5502 1.5519 1.1051 1.5543 1.114 1.5324 1.1027 1.1082 1.1096 1.1012 1.1034 1.1035 1.0988 -DE/DX = 0.0001|-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 = -0.0001|-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 = 0.0001|-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 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 13 11 10 12 13 13 15 9 9 15 6 3 3 3 11 11 12 2 2 2 10 10 13 4 4 4 10 10 14 1 1 1 7 7 11 1 1 1 12 12 21 5 5 7 8 8 8 27 27 28 1 2 3 4 7 7 7 8 8 8 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 14 24 25 26 15 23 23 15 16 16 8 11 12 17 12 17 17 10 13 18 13 18 18 10 14 19 14 19 19 7 11 20 11 20 20 12 21 22 21 22 22 7 8 8 27 28 29 28 29 29 109.2803 109.4075 105.8885 107.1124 121.3881 120.1903 116.806 116.6386 122.1393 121.217 114.2085 111.4224 109.0146 105.875 112.1404 107.8039 110.397 106.2688 109.4859 111.6293 111.8883 108.7824 108.7971 108.5202 109.9826 104.9376 112.1043 109.2332 111.7719 107.5788 110.6124 109.303 111.2865 108.288 109.7052 108.3278 110.2662 105.4251 111.5654 111.3485 109.7214 126.0322 120.4689 113.4859 109.9346 109.9252 107.4997 108.2092 110.7135 110.5618 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 14 13 13 13 24 24 24 25 25 25 26 26 26 15 15 15 23 23 23 13 13 23 23 15 16 9 9 16 16 9 9 9 15 15 15 3 3 3 12 12 12 17 17 17 3 3 3 11 11 11 17 17 17 2 2 2 10 10 10 18 18 18 4 4 4 10 10 10 19 19 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 14 14 14 11 11 11 10 10 10 12 12 12 13 13 13 13 13 13 15 15 15 15 9 9 15 15 15 15 16 16 16 16 16 16 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 7 11 20 12 21 22 10 13 18 11 12 17 10 14 19 1 11 20 1 11 20 5 8 5 8 6 6 5 7 5 7 27 28 29 27 28 29 2 13 18 2 13 18 2 13 18 4 14 19 4 14 19 4 14 19 1 7 20 1 7 20 1 7 20 1 21 22 1 21 22 1 21 173.8208 -64.4422 56.4508 67.1237 -55.225 -173.5868 -170.7376 68.2512 -52.2787 85.8466 -38.4461 -157.2137 87.3269 -35.6348 -155.9984 -95.7485 142.9352 22.2795 69.2992 -52.0171 -172.6728 -9.2505 172.0677 -174.7807 6.5374 -179.5311 -0.3476 178.546 -2.6908 -0.6455 178.1177 59.5471 -59.4679 -179.8658 -121.3064 119.6786 -0.7193 74.035 -166.5106 -46.2844 -163.4521 -43.9977 76.2285 -41.726 77.7284 -162.0454 50.0065 171.6777 -63.8713 -73.8621 47.8091 172.2601 165.9077 -72.4211 52.0299 169.8506 -70.622 49.1967 52.3078 171.8353 -68.3461 -67.9099 51.6176 171.4363 62.0274 -176.4201 -53.4598 -58.8022 62.7504 -174.2893 178.1683 -60.2791 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 222.0913999999999 AuxInfo=1/0/N:16,14,12,10,11,13,15,7,9,8,4,3,2,5,6,1/CRV:7.3,9.2,14.1,15.1/rA:29OOOOO1O1NNN2CCCCCC3CHHHHHHHHHHHHH/rB:;;;;;;;s6s8;s3;s2s10;s4s10;s1s7s11;s1s12;s5s7s8;s8;s10;s11;s12;s13;s14;s14;s7;s2;s3;s4;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.588840 0.000000 4.006080 3.136052 0.000000 2.823583 4.498679 2.582458 0.000000 3.641216 4.082286 6.432618 6.262459 0.000000 5.598624 7.063844 8.088054 7.312939 4.498547 0.000000 2.269514 3.242148 4.630235 4.332776 2.312190 3.986773 0.000000 4.271154 5.374222 7.027274 6.525562 2.315465 2.188829 2.444528 0.000000 4.465540 5.921201 7.006237 6.288688 3.531300 1.190408 2.800150 1.354508 0.000000 2.897402 2.346063 1.422291 2.401319 5.354238 7.583730 3.812017 6.255627 6.431779 0.000000 2.505547 1.435774 2.404230 3.206530 4.045300 6.326055 2.483941 4.886240 5.167117 1.551272 0.000000 2.398125 3.647510 2.414150 1.434238 5.689285 7.644643 4.130582 6.458575 6.521807 1.548529 2.613985 0.000000 1.450392 2.362876 3.749241 3.554828 2.814355 5.412274 1.474798 3.779960 4.222042 2.634030 1.555261 2.949193 0.000000 1.438531 3.873247 3.747942 2.432758 4.761130 7.022218 3.609391 5.681515 5.899410 2.554275 2.930306 1.529535 2.420176 0.000000 3.193679 4.075074 5.966560 5.633332 1.213588 3.522156 1.411674 1.459252 2.444920 5.042854 3.681170 5.321488 2.474275 4.523002 0.000000 5.539100 6.366299 8.363044 7.953843 2.741063 2.744403 3.775497 1.490875 2.502614 7.527937 6.115307 7.778317 4.979395 6.892683 2.505595 0.000000 3.630578 2.280894 2.011247 3.347853 5.700437 8.439184 4.528576 6.928517 7.266560 1.120066 2.183602 2.228134 3.222440 3.065974 5.609300 8.088964 0.000000 3.097882 2.099656 2.406800 3.368575 4.439372 5.941216 2.541055 4.794942 4.854796 2.191205 1.112620 3.227888 2.233287 3.726363 3.833830 6.090882 2.974199 0.000000 3.392928 4.384119 2.803942 2.005051 6.663369 8.736099 5.227858 7.545611 7.620511 2.205413 3.557393 1.115208 3.982057 2.216680 6.380227 8.841235 2.474826 4.189003 0.000000 2.107204 2.375134 4.433978 4.409791 2.399348 5.939471 2.162906 4.029833 4.770925 3.164798 2.215752 3.519658 1.123447 2.754465 2.583434 4.970507 3.399775 3.083943 4.400204 0.000000 2.099818 3.776805 4.233526 3.408717 4.654241 7.574605 4.003441 5.989964 6.430716 2.883356 3.223676 2.210233 2.663461 1.103327 4.701675 7.047045 3.003264 4.211363 2.617263 2.530454 0.000000 1.995238 4.968701 4.563749 2.671560 5.368029 7.213953 4.259438 6.072565 6.170847 3.527378 3.952585 2.205499 3.300676 1.108518 5.073514 7.272736 4.073437 4.632297 2.620471 3.647768 1.809822 0.000000 2.436796 3.889313 4.603902 4.016161 3.204352 3.579522 1.027646 2.622671 2.442505 4.007844 2.854541 4.163988 2.122227 3.798346 2.113587 4.095922 4.901635 2.609881 5.276646 3.039172 4.432950 4.290971 0.000000 4.170753 0.981321 3.724332 5.181818 3.974118 6.767785 3.253485 5.113384 5.686437 3.170410 2.005370 4.493302 2.801134 4.685980 3.941594 6.013137 3.198932 2.232710 5.290388 2.838218 4.642608 5.753626 3.908752 0.000000 3.993999 3.894374 0.998960 2.007794 6.736915 7.875316 4.727553 7.050718 6.848672 2.003994 2.877564 2.414116 4.008149 3.789727 6.122810 8.460866 2.830288 2.682584 2.826846 4.853347 4.493815 4.417788 4.489266 4.431514 0.000000 2.348454 4.506384 3.085221 0.991517 5.686664 6.362281 3.656605 5.697200 5.368266 2.789617 3.100607 2.000090 3.157794 2.466633 4.935732 7.147897 3.843118 3.128680 2.830611 4.130684 3.537063 2.641564 3.197540 5.073367 2.505738 0.000000 6.236827 6.525405 8.642625 8.515310 3.275622 3.087806 4.238011 2.141244 2.990675 7.910284 6.417573 8.344425 5.482034 7.594560 3.077384 1.102836 8.437322 6.281652 9.422573 5.480302 7.740339 8.075919 4.565509 6.016881 8.788866 7.730524 0.000000 6.137969 7.355479 9.160563 8.514535 3.675536 2.522961 4.550265 2.139634 2.697788 8.339966 6.983956 8.447461 5.783565 7.499834 3.360709 1.104016 8.964217 6.928400 9.505624 5.836049 7.716065 7.741740 4.701219 7.043514 9.169619 7.651292 1.790802 0.000000 5.526330 6.274293 8.519889 8.139496 2.318662 3.767526 3.990563 2.148905 3.374144 7.544376 6.175827 7.779842 4.944516 6.771014 2.586116 1.106266 7.981643 6.339794 8.790437 4.691917 6.757116 7.167813 4.523646 5.987132 8.707886 7.405897 1.791038 1.794533 0.000000 0.9909434 0.2549622 0.2396103 -18.75119 -14.13908 -14.09302 -14.05048 -10.06362 -10.00641 -9.97205 -9.96960 -9.96824 -9.95980 -9.94628 -1.13679 -1.02433 -0.99867 -0.97006 -0.95961 -0.92913 -0.91269 -0.86371 -0.71686 -0.71311 -0.70229 -0.64610 -0.61107 -0.60190 -0.56111 -0.53746 -0.50833 -0.49909 -0.49146 -0.47688 -0.47056 -0.46866 -0.45813 -0.44008 -0.43279 -0.41052 -0.40613 -0.40120 -0.39231 -0.38588 -0.38032 -0.37390 -0.37137 -0.35504 -0.31802 -0.30803 -0.29601 -0.27215 -0.26939 -0.26876 -0.26183 -0.25550 -0.24831 -0.23172 -0.21251 -0.20055 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6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 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 1.13235 0.85935 0.94474 0.89176 1.08650 1.07326 1.27569 0.27874 0.28787 0.40991 1.13231 0.85949 0.94443 0.90879 1.22114 0.99379 1.24345 0.42891 0.24609 0.45910 1.13227 0.85954 0.94039 0.89847 1.28935 1.13922 1.03829 0.49984 0.35227 0.28960 1.13229 0.85952 0.94120 0.90439 1.09868 1.19669 1.16622 0.31536 0.42815 0.40465 1.13244 0.85924 0.97265 0.83486 1.30076 1.05652 1.05795 0.43548 0.31769 0.25795 1.13256 0.85898 0.98448 0.89771 1.11770 1.11705 1.12747 0.24298 0.35480 0.36300 1.15921 0.83109 0.82845 0.72432 0.92868 1.11859 1.04968 0.10590 0.37188 0.27171 1.15941 0.83073 0.84892 0.70186 0.96794 1.03524 1.02511 0.16174 0.23333 0.20424 1.16015 0.82989 0.94163 0.79521 1.11848 0.83542 0.84446 0.12859 0.15818 0.15419 1.17441 0.81405 0.74356 0.55256 0.85574 0.93285 0.77461 0.07392 0.14856 0.06460 1.17444 0.81399 0.74684 0.56188 0.90824 0.72663 0.92264 0.10667 0.00360 0.18794 1.17441 0.81411 0.74625 0.54022 0.95300 0.81332 0.79905 0.22765 0.01920 0.05653 1.17453 0.81396 0.75248 0.58400 0.80892 0.78036 0.92350 0.02336 0.10238 0.16315 1.17436 0.81415 0.74687 0.62711 0.73435 0.98003 0.89903 0.04035 0.25248 0.11624 1.17447 0.81437 0.79932 0.12032 0.85219 0.81586 0.83550 0.03596 0.11574 0.09306 1.17421 0.81443 0.73131 0.70550 0.80610 0.94441 0.94789 0.10246 0.19957 0.21652 0.50532 0.21756 0.51062 0.22802 0.51077 0.23240 0.49856 0.20621 0.51397 0.27085 0.51049 0.23338 0.48288 0.18723 0.49000 0.15267 0.47045 0.17236 0.47937 0.16614 0.50755 0.23826 0.50431 0.23868 0.49900 0.22010 -1.1535 -0.0993 -1.1102 1.6040 -101.3849 -99.8019 -95.6316 -11.4499 -4.2196 5.8415 -2.4455 -0.8624 3.3079 -11.4499 -4.2196 5.8415 -91.3184 13.4239 -1.9125 -16.7345 14.9274 -74.2978 13.4291 -3.9897 1.0969 -23.1755 -4444.2106 -756.6110 -562.0739 -239.4614 -16.3525 -82.2101 79.7444 -12.4740 38.1634 -993.7845 -882.6068 -237.6886 61.8550 -8.7332 -65.6569 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 222.0913999999999 AuxInfo=1/0/N:16,14,12,10,11,13,15,7,9,8,4,3,2,5,6,1/CRV:7.3,9.2,14.1,15.1/rA:29OOOOO1O1NNN2CCCCCC3CHHHHHHHHHHHHH/rB:;;;;;;;s6s8;s3;s2s10;s4s10;s1s7s11;s1s12;s5s7s8;s8;s10;s11;s12;s13;s14;s14;s7;s2;s3;s4;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.769490 0.000000 4.197483 2.996112 0.000000 2.890675 4.467477 2.761817 0.000000 3.635303 4.334091 6.589542 6.370315 0.000000 5.807670 6.294462 8.348629 7.791111 4.595688 0.000000 2.366937 3.010051 4.934620 4.615093 2.353638 3.907534 0.000000 4.373735 4.980167 7.265533 6.844467 2.352577 2.247259 2.372443 0.000000 4.595032 5.127339 7.168426 6.652265 3.580195 1.276284 2.631891 1.398931 0.000000 2.935793 2.409826 1.459096 2.463351 5.281431 7.545570 3.842442 6.201036 6.302327 0.000000 2.503179 1.461192 2.486820 3.116516 4.217168 6.064753 2.475638 4.795004 4.832797 1.550181 0.000000 2.443657 3.791255 2.452138 1.482550 5.600158 7.880732 4.241962 6.549260 6.649011 1.551929 2.573890 0.000000 1.489819 2.462966 3.850228 3.591844 2.888950 5.333569 1.443534 3.730345 4.057887 2.572057 1.554321 2.921006 0.000000 1.481601 4.179039 3.817781 2.469646 4.604492 7.281281 3.675382 5.749496 6.056061 2.558657 2.949336 1.532449 2.423297 0.000000 3.253768 3.945225 6.173485 5.852407 1.255703 3.561402 1.384653 1.452111 2.426364 4.985735 3.697841 5.338928 2.466400 4.502759 0.000000 5.607498 6.198187 8.631262 8.225924 2.857401 2.706776 3.748411 1.472281 2.513159 7.511075 6.145506 7.843061 5.002853 6.912912 2.548002 0.000000 3.484366 2.479867 2.057261 3.416444 5.253114 8.081925 4.259566 6.519963 6.821099 1.105093 2.161454 2.196626 2.937822 2.918779 5.199663 7.715128 0.000000 2.809470 2.139143 2.634295 2.927737 4.803817 5.733714 2.664636 4.865660 4.580767 2.180818 1.113960 2.945435 2.184635 3.460928 4.026244 6.303974 3.062419 0.000000 3.420722 4.554776 2.727053 2.063203 6.463020 8.975613 5.291392 7.586045 7.739125 2.179909 3.515063 1.102735 3.918780 2.194999 6.325847 8.839970 2.474156 3.937463 0.000000 2.130544 2.634750 4.267971 4.305993 2.464889 5.886553 2.077471 3.982787 4.630163 2.886094 2.192174 3.303635 1.108207 2.633195 2.552445 5.039234 2.825668 3.099435 4.115538 0.000000 2.136666 4.232734 4.217507 3.444381 4.323906 7.664155 3.935074 5.885347 6.421926 2.854055 3.293266 2.197662 2.636458 1.109628 4.519714 6.909833 2.782035 4.067898 2.566148 2.357545 0.000000 2.067805 5.248430 4.624643 2.691674 5.265021 7.733298 4.423252 6.307670 6.571708 3.520132 3.953667 2.188570 3.347870 1.101242 5.165774 7.416651 3.926563 4.298897 2.573575 3.598103 1.807957 0.000000 2.778627 3.389609 5.075435 4.607858 3.227002 3.368388 1.026735 2.464906 2.139765 4.193703 2.770249 4.558764 2.151424 4.167600 2.062454 3.936472 4.805856 2.523661 5.653744 3.012011 4.639480 4.816321 0.000000 4.104714 0.990991 3.815597 5.076309 4.114071 5.545783 2.742425 4.386493 4.453156 3.283776 2.019766 4.558014 2.708703 4.796685 3.568748 5.581027 3.450592 2.367780 5.413870 2.973431 4.898359 5.827579 2.990586 0.000000 4.188032 3.642883 0.997408 2.170682 6.968822 8.327635 5.113783 7.432254 7.188714 1.980054 2.843343 2.424050 4.111643 3.858738 6.431825 8.850235 2.840646 2.645526 2.739043 4.718073 4.486500 4.493715 5.095934 4.342628 0.000000 2.371273 4.426060 3.344162 0.995110 5.861048 6.922220 3.993153 6.094980 5.822419 2.843358 2.989183 2.014052 3.199513 2.457203 5.224114 7.482506 3.846204 2.627326 2.851863 4.071135 3.531838 2.633649 3.867114 4.869989 2.784390 0.000000 6.441102 6.493944 9.098432 8.929813 3.627672 2.702680 4.363283 2.119621 2.820566 8.075880 6.637943 8.566573 5.673167 7.757766 3.274511 1.103381 8.264086 6.749257 9.578396 5.718883 7.755061 8.335795 4.453776 5.756769 9.350708 8.199000 0.000000 5.984956 7.062995 9.308302 8.608484 3.605169 2.706217 4.374134 2.119565 2.819938 8.174056 6.841850 8.337932 5.624908 7.320310 3.264824 1.103464 8.454932 6.913056 9.340083 5.746186 7.391715 7.680959 4.438403 6.475954 9.436669 7.796533 1.787741 0.000000 5.597468 6.202708 8.677681 8.349239 2.351565 3.773674 3.926881 2.085150 3.386835 7.462636 6.209044 7.783962 4.968895 6.759464 2.562677 1.098787 7.521838 6.552837 8.710325 4.767893 6.585625 7.279279 4.372197 5.690408 8.985004 7.684431 1.811742 1.810152 0.000000 1.0270276 0.2436595 0.2386993 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= 183 183 183 183 183 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 7503 NPrTT= 38601 LenC2= 6678 LenP2D= 22175. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 2.04D-03 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 181 181 181 181 181 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -888.612095460470 -888.574186049614 0.037909410857 -886.446991104650 2.127194944963 -886.446923468277 0.000067636374 -882.724545817312 3.722377650965 -885.143172656727 -2.418626839416 -886.097208125478 -0.954035468751 -888.802983045838 -2.705774920360 -888.655077479672 0.147905566166 -888.938337586207 -0.283260106535 -888.974890870351 -0.036553284144 -888.978183106798 -0.003292236448 -888.979160534425 -0.000977427627 -888.979238219611 -0.000077685186 -888.979252139772 -0.000013920161 -888.979255630542 -0.000003490770 -888.979257004922 -0.000001374380 -888.979257489831 -0.000000484908 -888.979257523161 -0.000000033330 -888.979257530910 -0.000000007749 -888.979257531623 -0.000000000713 -888.979257531766 -0.000000000143 -888.979257531759 0.000000000006 -888.979257532 23 8.860198555405e+02 -4.493636326308e+03 1.514465883252e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626272. IVT= 124628 IEndB= 124628 NGot= 402653184 MDV= 251296421 LenX= 251296421 LenY= 251261384 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.53818924e-01 -3.90847191e-02 -4.36787503e-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 8 8 8 8 8 8 7 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.012089377 -0.016745956 0.003438158 0.001501575 0.028989524 0.000231216 0.018850060 0.006466539 0.028150489 -0.003409087 -0.024086094 0.020641868 -0.005159577 0.035390009 -0.051148405 -0.108909753 -0.041354241 0.041151337 -0.013473820 0.005651550 -0.014242387 -0.012692297 0.029678124 -0.034403602 0.125433301 0.019403059 -0.016175204 0.003427993 0.001923558 -0.008295228 -0.001005566 -0.002314747 -0.013347531 0.014798980 0.008374391 -0.017783218 -0.012922720 -0.005043934 0.011248056 0.010014541 -0.009930935 -0.008541267 0.017239917 -0.033568243 0.057966569 -0.006664980 -0.001254980 -0.003898787 -0.010399254 -0.008869542 -0.001157051 0.000812434 -0.006505910 -0.004712143 -0.007969957 0.005392619 -0.001701808 -0.001032314 -0.002010862 0.013120750 0.003230288 0.003026427 -0.002412745 0.007224489 0.004310238 -0.000810959 -0.005426712 0.002171788 0.000342434 -0.004666075 0.004787478 0.001293487 -0.001213245 0.000446688 -0.007198171 -0.002663289 -0.001037138 -0.002248572 -0.000189607 0.000101896 0.001662052 0.002486243 -0.001052408 0.003040731 0.004867809 -0.002338898 0.005789930 0.125433301 0.023689773 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -889.016534396349 -889.016556936917 -0.000022540568 -889.016556859054 0.000000077863 -889.016557091548 -0.000000232494 -889.016557099230 -0.000000007682 -889.016557120763 -0.000000021533 -889.016557122879 -0.000000002116 -889.016557122952 -0.000000000073 -889.016557122975 -0.000000000023 -889.016557123 9 8.852597855401e+02 -4.472997935463e+03 1.504448077785e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626272. IVT= 124628 IEndB= 124628 NGot= 402653184 MDV= 251296421 LenX= 251296421 LenY= 251261384 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= 17391 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 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 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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 1.13247 0.85926 0.95216 0.91104 1.07941 1.05750 1.25334 0.29475 0.30317 0.39846 1.13237 0.85942 0.94790 0.92225 1.11884 1.02061 1.29535 0.32598 0.31961 0.47139 1.13237 0.85942 0.94821 0.91707 1.19845 1.13569 1.10051 0.44226 0.35439 0.33664 1.13237 0.85946 0.94498 0.91947 1.11158 1.16488 1.15563 0.34026 0.41666 0.41380 1.13253 0.85917 0.97686 0.85415 1.30183 1.04526 1.03020 0.44820 0.36267 0.23705 1.13274 0.85885 0.99285 0.93171 1.04460 1.01722 1.22911 0.24848 0.36861 0.40495 1.15910 0.83118 0.82300 0.70243 0.94889 1.16190 1.02424 0.10288 0.43699 0.20897 1.15942 0.83075 0.84878 0.71168 0.97643 1.08794 0.94922 0.15110 0.35768 0.08758 1.16042 0.82970 0.95381 0.84586 1.06378 0.79305 0.84946 0.11996 0.21909 0.12528 1.17442 0.81403 0.74013 0.54884 0.81356 0.92114 0.81993 0.04576 0.12569 0.11956 1.17444 0.81402 0.74147 0.54498 0.90014 0.73630 0.91240 0.11329 0.01451 0.17765 1.17445 0.81409 0.74433 0.55216 0.95210 0.80266 0.79367 0.21993 0.02181 0.07313 1.17447 0.81401 0.74741 0.56125 0.80524 0.77739 0.94584 0.01312 0.10450 0.12342 1.17439 0.81413 0.74439 0.63770 0.73431 0.97882 0.88349 0.04827 0.25634 0.11553 1.17449 0.81439 0.79967 0.10603 0.84449 0.79193 0.85665 0.06271 0.13602 0.06374 1.17421 0.81440 0.73526 0.70305 0.80070 0.96467 0.93745 0.08505 0.21096 0.19533 0.51253 0.23278 0.51247 0.27502 0.51422 0.22613 0.50723 0.23460 0.51099 0.27531 0.51221 0.22726 0.47856 0.17323 0.48642 0.16635 0.47699 0.16828 0.47927 0.16496 0.50500 0.23597 0.50489 0.23389 0.50125 0.22143 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 O O O O O O N N N C C C C C C C H H H H H H H H H H H H H -0.241549 -0.413695 -0.425013 -0.459087 -0.247915 -0.229130 -0.399581 -0.160575 0.039576 -0.123057 -0.129200 -0.148332 -0.066655 -0.387377 0.349883 -0.621071 0.254689 0.212519 0.259654 0.258170 0.213698 0.260527 0.348210 0.347232 0.354738 0.355770 0.259031 0.261221 0.277320 0.00000 -7.40625697e-01 -4.91475883e-01 -6.01199727e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.8825 -1.2492 -1.5281 2.7275 -101.3566 -101.6681 -97.2166 -11.1943 -3.5090 1.9376 -1.2761 -1.5877 2.8638 -11.1943 -3.5090 1.9376 -104.1611 -22.7296 -4.3199 -37.4825 -4.0311 -85.6581 28.3615 -8.3608 -5.9904 -22.5216 -4646.4025 -654.3448 -695.1826 -99.6481 76.9970 12.1087 -26.8416 10.8652 -12.6958 -960.1473 -925.9282 -218.7588 9.0416 -47.3127 -24.1864 0 -889.0165571 7.474E-9 4.211E-5 -0.9487669,-1.1804074,2.1291742,-8.3227215,-2.6088461,1.4405483 C01 [X(C7H13N3O6)] -0.7406257 -0.4914759 -0.6011997 @ 0.000083192 -0.000038715 -0.000064846 0.000029803 -0.000109909 0.000023538 0.000032024 -0.000061074 -0.000067236 0.000009541 0.000015781 -0.000037192 -0.000009747 -0.000012028 -0.000008241 0.000103801 -0.000000529 0.000006773 0.000085216 0.000047144 0.000020345 0.000009994 -0.000023208 0.000016164 -0.000130837 -0.000045637 0.000010724 0.000100549 0.000037609 0.000001252 -0.000081684 0.000132221 0.000032322 0.000009574 -0.000082988 0.000019496 -0.000049007 0.000014732 -0.000013178 -0.000097364 -0.000006493 0.000034020 0.000010132 0.000039818 -0.000005005 -0.000021678 -0.000012660 -0.000056929 -0.000043618 0.000032853 0.000036496 -0.000023056 -0.000006470 0.000007054 -0.000008477 0.000039694 0.000017531 0.000004014 0.000001788 0.000012432 0.000006203 -0.000001531 -0.000014079 0.000012352 0.000004598 -0.000008232 -0.000023110 -0.000022570 0.000009924 -0.000003952 0.000006008 -0.000012327 -0.000034517 0.000030767 0.000011215 0.000004824 0.000006333 -0.000014069 0.000010929 0.000009220 0.000006808 0.000018936 0.000001295 0.000024019 -0.000004034 0.000003949 0.000011222 222.0913999999999 AuxInfo=1/0/N:16,14,12,10,11,13,15,7,9,8,4,3,2,5,6,1/CRV:7.3,9.2,14.1,15.1/rA:29OOOOO1O1NNN2CCCCCC3CHHHHHHHHHHHHH/rB:;;;;;;;s6s8;s3;s2s10;s4s10;s1s7s11;s1s12;s5s7s8;s8;s10;s11;s12;s13;s14;s14;s7;s2;s3;s4;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000208900 EM64L-G09RevD.01 12-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C7H13N3O6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 222.0913999999999 0 1 AuxInfo=1/0/N:16,14,12,10,11,13,15,7,9,8,4,3,2,5,6,1/CRV:7.3,9.2,14.1,15.1/rA:29OOOOO1O1NNN2CCCCCC3CHHHHHHHHHHHHH/rB:;;;;;;;s6s8;s3;s2s10;s4s10;s1s7s11;s1s12;s5s7s8;s8;s10;s11;s12;s13;s14;s14;s7;s2;s3;s4;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16272.inp" -scrdir="/scratch/" chk=000208900-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 000208900 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 16 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 0 0 0 0 0 0 0 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 (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| 0.000291 0.000076 0.054527 0.023958 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.381616e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1194.2734769056 186 436 186 62 62 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 29 29 29 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 0 222.0913999999999 AuxInfo=1/0/N:16,14,12,10,11,13,15,7,9,8,4,3,2,5,6,1/CRV:7.3,9.2,14.1,15.1/rA:29OOOOO1O1NNN2CCCCCC3CHHHHHHHHHHHHH/rB:;;;;;;;s6s8;s3;s2s10;s4s10;s1s7s11;s1s12;s5s7s8;s8;s10;s11;s12;s13;s14;s14;s7;s2;s3;s4;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.769490 0.000000 4.197483 2.996112 0.000000 2.890675 4.467477 2.761818 0.000000 3.635303 4.334092 6.589543 6.370315 0.000000 5.807670 6.294462 8.348629 7.791111 4.595688 0.000000 2.366937 3.010051 4.934620 4.615092 2.353639 3.907534 0.000000 4.373735 4.980167 7.265533 6.844467 2.352577 2.247259 2.372442 0.000000 4.595033 5.127340 7.168427 6.652265 3.580196 1.276283 2.631892 1.398931 0.000000 2.935793 2.409826 1.459096 2.463351 5.281431 7.545570 3.842442 6.201036 6.302328 0.000000 2.503179 1.461191 2.486820 3.116517 4.217168 6.064753 2.475638 4.795004 4.832798 1.550182 0.000000 2.443657 3.791256 2.452138 1.482551 5.600158 7.880732 4.241962 6.549260 6.649012 1.551929 2.573890 0.000000 1.489818 2.462966 3.850228 3.591843 2.888950 5.333568 1.443534 3.730345 4.057887 2.572057 1.554321 2.921007 0.000000 1.481601 4.179040 3.817781 2.469646 4.604493 7.281281 3.675382 5.749496 6.056062 2.558657 2.949336 1.532449 2.423297 0.000000 3.253768 3.945226 6.173485 5.852407 1.255703 3.561402 1.384653 1.452111 2.426365 4.985735 3.697840 5.338928 2.466400 4.502759 0.000000 5.607498 6.198187 8.631262 8.225923 2.857400 2.706776 3.748411 1.472281 2.513159 7.511075 6.145505 7.843060 5.002853 6.912912 2.548002 0.000000 3.484366 2.479867 2.057260 3.416445 5.253115 8.081925 4.259566 6.519964 6.821100 1.105093 2.161455 2.196626 2.937823 2.918780 5.199663 7.715128 0.000000 2.809471 2.139143 2.634296 2.927738 4.803818 5.733713 2.664636 4.865660 4.580767 2.180819 1.113960 2.945436 2.184635 3.460929 4.026244 6.303974 3.062420 0.000000 3.420722 4.554777 2.727053 2.063203 6.463020 8.975613 5.291392 7.586045 7.739125 2.179909 3.515063 1.102735 3.918781 2.194999 6.325847 8.839970 2.474157 3.937464 0.000000 2.130544 2.634751 4.267972 4.305993 2.464889 5.886553 2.077471 3.982787 4.630164 2.886095 2.192175 3.303636 1.108207 2.633195 2.552444 5.039233 2.825669 3.099435 4.115538 0.000000 2.136665 4.232734 4.217508 3.444381 4.323905 7.664155 3.935074 5.885346 6.421926 2.854056 3.293266 2.197662 2.636458 1.109629 4.519713 6.909832 2.782036 4.067899 2.566148 2.357545 0.000000 2.067805 5.248430 4.624643 2.691673 5.265021 7.733298 4.423252 6.307670 6.571709 3.520132 3.953667 2.188569 3.347870 1.101241 5.165774 7.416651 3.926564 4.298897 2.573574 3.598103 1.807957 0.000000 2.778627 3.389609 5.075435 4.607858 3.227002 3.368388 1.026735 2.464906 2.139766 4.193703 2.770249 4.558764 2.151423 4.167600 2.062454 3.936472 4.805856 2.523661 5.653744 3.012011 4.639480 4.816321 0.000000 4.104714 0.990991 3.815598 5.076310 4.114071 5.545782 2.742425 4.386493 4.453157 3.283777 2.019767 4.558014 2.708703 4.796686 3.568748 5.581027 3.450592 2.367780 5.413870 2.973431 4.898360 5.827580 2.990586 0.000000 4.188032 3.642883 0.997408 2.170682 6.968822 8.327635 5.113783 7.432254 7.188714 1.980054 2.843344 2.424051 4.111643 3.858738 6.431824 8.850235 2.840646 2.645526 2.739042 4.718073 4.486500 4.493715 5.095934 4.342628 0.000000 2.371273 4.426060 3.344162 0.995109 5.861048 6.922220 3.993153 6.094980 5.822419 2.843359 2.989184 2.014052 3.199513 2.457202 5.224114 7.482505 3.846205 2.627327 2.851863 4.071135 3.531838 2.633648 3.867114 4.869990 2.784390 0.000000 6.441102 6.493944 9.098433 8.929813 3.627672 2.702680 4.363283 2.119622 2.820566 8.075881 6.637944 8.566574 5.673167 7.757767 3.274512 1.103382 8.264087 6.749257 9.578397 5.718883 7.755061 8.335796 4.453776 5.756769 9.350709 8.199001 0.000000 5.984956 7.062996 9.308303 8.608484 3.605169 2.706217 4.374134 2.119565 2.819938 8.174056 6.841850 8.337933 5.624908 7.320310 3.264824 1.103464 8.454933 6.913056 9.340083 5.746186 7.391715 7.680960 4.438403 6.475954 9.436669 7.796533 1.787740 0.000000 5.597468 6.202708 8.677681 8.349238 2.351565 3.773674 3.926881 2.085150 3.386835 7.462636 6.209044 7.783962 4.968895 6.759464 2.562677 1.098786 7.521838 6.552837 8.710325 4.767893 6.585625 7.279279 4.372197 5.690408 8.985004 7.684431 1.811743 1.810152 0.000000 C7H13N3O6 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 0 222.0913999999999 AuxInfo=1/0/N:16,14,12,10,11,13,15,7,9,8,4,3,2,5,6,1/CRV:7.3,9.2,14.1,15.1/rA:29OOOOO1O1NNN2CCCCCC3CHHHHHHHHHHHHH/rB:;;;;;;;s6s8;s3;s2s10;s4s10;s1s7s11;s1s12;s5s7s8;s8;s10;s11;s12;s13;s14;s14;s7;s2;s3;s4;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0270274 0.2436595 0.2386993 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= 7503 NPrTT= 38601 LenC2= 6678 LenP2D= 22175. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 2.04D-03 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 181 181 181 181 181 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -888.623431039234 -888.576047663453 0.047383375781 -888.636869089816 -0.060821426363 -886.077470064022 2.559399025794 -888.755460078958 -2.677990014937 -886.842485854472 1.912974224486 -888.940752115374 -2.098266260901 -888.951778637345 -0.011026521971 -888.984113420612 -0.032334783267 -889.013905100686 -0.029791680074 -889.016154750457 -0.002249649771 -889.016390322607 -0.000235572150 -889.016401943183 -0.000011620576 -889.016514891407 -0.000112948224 -889.016514004683 0.000000886725 -889.016515284701 -0.000001280018 -889.016515366506 -0.000000081805 -889.016515473619 -0.000000107113 -889.016515504817 -0.000000031199 -889.016515505511 -0.000000000693 -889.016515505622 -0.000000000111 -889.016515505631 -0.000000000009 -889.016515506 22 8.852599646102e+02 -4.472997935016e+03 1.504447977994e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=154626580. IVT= 124936 IEndB= 124936 NGot= 402653184 MDV= 251296113 LenX= 251296113 LenY= 251261076 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= 17391 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 402652704 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=154510317. 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 8.54D-15 1.11D-09 XBig12= 1.71D+02 6.35D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 8.54D-15 1.11D-09 XBig12= 1.28D+02 3.21D+00. 87 vectors produced by pass 2 Test12= 8.54D-15 1.11D-09 XBig12= 6.19D-01 8.86D-02. 87 vectors produced by pass 3 Test12= 8.54D-15 1.11D-09 XBig12= 3.94D-04 2.19D-03. 67 vectors produced by pass 4 Test12= 8.54D-15 1.11D-09 XBig12= 7.68D-08 2.87D-05. 5 vectors produced by pass 5 Test12= 8.54D-15 1.11D-09 XBig12= 5.72D-12 1.68D-07. 1 vectors produced by pass 6 Test12= 8.54D-15 1.11D-09 XBig12= 1.03D-15 2.29D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 421 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 121.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 154.501 -6.131 99.625 -4.519 12.618 110.125 223.890 -16.395 176.522 -27.615 55.112 247.976 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1460S 2017-11-12T22:20:59.000+01:00 -18.82046 -18.79977 -18.78533 -18.78056 -18.77978 -18.75883 -14.14915 -14.10678 -14.06274 -10.07240 -10.01354 -9.97897 -9.97590 -9.97270 -9.96775 -9.95583 -1.08476 -1.00934 -0.98113 -0.95316 -0.95186 -0.92399 -0.91153 -0.87681 -0.72805 -0.72278 -0.70701 -0.65724 -0.60887 -0.60501 -0.57327 -0.54213 -0.51387 -0.49812 -0.48654 -0.47804 -0.47023 -0.46550 -0.45623 -0.43984 -0.43521 -0.41399 -0.40719 -0.39466 -0.39148 -0.38811 -0.38363 -0.37778 -0.36668 -0.35295 -0.32444 -0.31314 -0.29776 -0.28371 -0.27326 -0.26927 -0.26424 -0.26014 -0.25253 -0.23057 -0.22379 -0.22238 -0.14014 -0.03923 0.01029 0.02113 0.04166 0.04787 0.05992 0.06639 0.07628 0.08439 0.09035 0.09970 0.10526 0.11068 0.11406 0.12101 0.13023 0.14086 0.14233 0.14837 0.15966 0.16896 0.17888 0.18316 0.18571 0.19060 0.20371 0.21217 0.22626 0.24162 0.25000 0.25907 0.28525 0.28968 0.29700 0.30831 0.32261 0.32379 0.33306 0.33898 0.35402 0.37128 0.37411 0.38391 0.40166 0.41006 0.42152 0.42794 0.43457 0.44042 0.47643 0.48291 0.50052 0.53195 0.53708 0.56551 0.57797 0.58765 0.59807 0.60991 0.63059 0.63899 0.66259 0.68609 0.69975 0.72543 0.74448 0.76147 0.77003 0.80162 0.80892 0.81832 0.82041 0.84550 0.85113 0.86997 0.87305 0.89961 0.92273 0.93123 0.94475 0.96404 0.97400 0.98535 1.00176 1.02791 1.03248 1.03479 1.04751 1.07059 1.09758 1.10404 1.11335 1.14328 1.15156 1.18278 1.20920 1.24782 1.32139 1.35134 1.39419 1.46723 1.60747 1.62718 1.64800 1.66997 1.76722 1.82243 22.32971 22.40067 22.50894 22.52655 22.54552 22.61218 22.61542 31.27607 31.42148 31.46047 41.46793 41.46915 41.48339 41.50469 41.51901 41.55859 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 O O O O O O N N N C C C C C C C H H H H H H H H H H H H H -0.241691 -0.413721 -0.425004 -0.459124 -0.247880 -0.229126 -0.399488 -0.160649 0.039605 -0.123124 -0.129276 -0.148205 -0.066329 -0.387343 0.349697 -0.620993 0.254694 0.212574 0.259636 0.258117 0.213662 0.260515 0.348206 0.347227 0.354725 0.355747 0.259021 0.261211 0.277316 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 O O O O N N N C C C C C C C -0.241691 -0.066494 -0.070279 -0.103377 -0.247880 -0.229126 -0.051282 -0.160649 0.039605 0.131570 0.083297 0.111431 0.191788 0.086833 0.349697 0.176556 0.00000 -7.34139102e-01 -7.81288827e-01 4.80303329e-02 1.54500626e+02 -6.13090183e+00 9.96245786e+01 -4.51861954e+00 1.26178481e+01 1.10124631e+02 -16.6169 -4.1600 -0.0008 -0.0006 0.0006 7.7162 32.8172 35.8152 50.9686 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 32.3478 35.3905 50.9079 90.6001 101.1933 116.1094 135.8968 175.8149 192.5582 231.5541 237.8285 250.5760 280.2581 297.9279 317.0654 333.8949 362.4175 390.2397 391.5629 419.6009 441.2572 458.3218 481.5488 510.6686 560.0464 566.4237 620.6778 699.6781 720.5302 742.1400 755.2765 802.2620 828.1912 886.2427 888.2214 913.3413 948.2111 990.5310 1010.8231 1012.6507 1048.3953 1065.8449 1089.2265 1114.4688 1117.1147 1159.8755 1179.6812 1186.3897 1199.8842 1230.5659 1242.1411 1255.2827 1283.2587 1295.0040 1314.9905 1324.3260 1342.4573 1358.8671 1362.5159 1373.5191 1379.1679 1388.7267 1418.0187 1448.9549 1462.6186 1470.9753 1494.8317 1665.1650 2944.8250 2978.4434 3008.1074 3021.1191 3048.2200 3071.8978 3094.0834 3099.8893 3150.1808 3465.2150 3473.2302 3500.0683 3558.9298 7.8311 5.2275 5.7567 6.6080 5.3346 6.3394 1.0913 6.8233 6.2293 2.7259 4.2481 2.3218 5.6636 2.9871 3.6891 4.5562 5.0842 4.0624 3.6322 4.3394 1.0972 7.0069 4.7679 4.4093 1.3860 2.5226 3.8450 2.0779 2.3297 4.7449 4.9751 4.1655 5.4589 2.8146 3.5084 3.1565 3.7637 2.8428 4.8883 3.6749 3.1821 3.6857 4.1904 1.9682 1.3275 1.7634 1.2382 1.7658 1.6413 1.3252 1.5755 1.4239 3.0299 1.4042 1.3320 1.3216 1.2895 1.3319 1.3601 5.0733 1.3290 1.3689 1.2076 1.0907 1.0430 1.0889 1.8350 9.4204 1.0833 1.0664 1.0336 1.0854 1.0852 1.0875 1.1011 1.0985 1.1011 1.0647 1.0771 1.0653 1.0662 0.0048 0.0039 0.0088 0.0320 0.0322 0.0504 0.0119 0.1243 0.1361 0.0861 0.1416 0.0859 0.2621 0.1562 0.2185 0.2993 0.3935 0.3645 0.3281 0.4501 0.1259 0.8672 0.6514 0.6775 0.2561 0.4769 0.8727 0.5993 0.7126 1.5397 1.6721 1.5796 2.2061 1.3025 1.6308 1.5514 1.9938 1.6434 2.9428 2.2203 2.0607 2.4669 2.9292 1.4403 0.9760 1.3977 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