Gaussian 09 GINC-KIMIK2032 CBGUSER 000259106 EM64L-G09RevD.01 21-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 136.1097 0 1 AuxInfo=1/0/N:10,11,8,6,7,4,5,9,3,1,2/E:(1,2)(4,5)(6,7)/CRV:8.3,10.2/rA:29N2NCCCCCCC3CCHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s5;s6s7;s1s2;s2;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5380.inp" -scrdir="/scratch/" chk=000259106.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000259106 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 14 14 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 14.0030740 14.0030740 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 2 2 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 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 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 10 10 10 11 11 11 3 9 9 10 11 4 5 12 6 13 14 7 15 16 8 17 18 8 19 20 21 22 23 24 25 26 27 28 29 1.4755 1.2996 1.4325 1.4903 1.4881 1.5476 1.5469 1.1286 1.5331 1.106 1.1075 1.5318 1.1062 1.108 1.5337 1.1118 1.106 1.534 1.1061 1.1076 1.1069 1.1056 1.1111 1.1033 1.101 1.1015 1.1067 1.1008 1.0994 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 9 9 10 1 1 1 4 4 5 3 3 3 6 6 13 3 3 3 7 7 15 4 4 4 8 8 17 5 5 5 8 8 19 6 6 6 7 7 21 1 1 2 2 2 2 24 24 25 2 2 2 27 27 28 1 2 2 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 10 10 10 10 10 10 11 11 11 11 11 11 9 10 11 11 4 5 12 5 12 12 6 13 14 13 14 14 7 15 16 15 16 16 8 17 18 17 18 18 8 19 20 19 20 20 7 21 22 21 22 22 2 23 23 24 25 26 25 26 26 27 28 29 28 29 29 122.4719 113.2678 116.4249 112.3564 115.5915 110.8735 103.2177 111.4995 107.2559 107.7192 113.9709 109.4512 108.1885 109.934 109.1552 105.8056 112.9941 108.6107 109.2486 109.77 109.8283 106.1524 111.744 109.6916 109.6952 109.499 110.0033 106.0463 111.2633 109.7508 109.7538 110.0176 110.0896 105.822 110.9576 109.8018 110.0391 109.7781 110.0731 106.0747 120.5927 126.6767 112.5303 108.7922 113.8979 110.1291 108.1596 107.0259 108.597 108.8174 113.8452 109.3959 107.0751 108.0795 109.4552 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 3 3 10 10 11 11 9 9 9 11 11 11 9 9 9 10 10 10 1 1 1 5 5 5 12 12 12 1 1 1 4 4 4 12 12 12 3 3 3 13 13 13 14 14 14 3 3 3 15 15 15 16 16 16 4 4 4 17 17 17 18 18 18 5 5 5 19 19 19 20 20 20 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 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 3 3 3 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 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 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 4 5 12 2 23 1 23 1 23 24 25 26 24 25 26 27 28 29 27 28 29 6 13 14 6 13 14 6 13 14 7 15 16 7 15 16 7 15 16 8 17 18 8 17 18 8 17 18 8 19 20 8 19 20 8 19 20 7 21 22 7 21 22 7 21 22 6 21 22 6 21 22 6 21 22 -43.4344 84.7021 -160.2004 -169.7278 4.7298 -141.355 43.4556 -8.8203 175.9902 -168.1408 71.1382 -51.1318 57.3805 -63.3405 174.3895 52.5608 -66.7649 170.437 -174.4898 66.1846 -56.6135 79.7087 -43.8454 -158.6855 -48.117 -171.6711 73.4888 -165.8197 70.6261 -44.214 -80.6774 157.2757 41.9027 49.6438 -72.4031 172.2239 167.067 45.0201 -70.353 51.57 -70.0591 173.8413 174.8623 53.2332 -62.8664 -69.4992 168.8717 52.7721 -54.8856 -176.8909 67.2127 66.5085 -55.4969 -171.3932 -177.1417 60.853 -55.0434 -55.4361 66.0995 -177.5036 66.3041 -172.1603 -55.7634 -177.5306 -55.995 60.4018 57.2353 -64.3143 179.283 179.0857 57.5362 -58.8666 -64.6683 173.7822 57.3795 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 169 174 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= 5253 NPrTT= 25936 LenC2= 5040 LenP2D= 17370. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 2.10D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 169 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00047 0.00139 0.00220 0.00463 0.00522 0.00562 0.00785 0.01260 0.01839 0.02060 0.03068 0.03780 0.03937 0.04118 0.04549 0.04759 0.04787 0.04844 0.05156 0.05513 0.05689 0.05842 0.06634 0.06996 0.07048 0.07134 0.07245 0.07352 0.08004 0.08059 0.08091 0.08193 0.08235 0.08372 0.09117 0.12062 0.12269 0.14460 0.15168 0.15662 0.15940 0.16007 0.16064 0.16171 0.16361 0.16533 0.18365 0.21768 0.23625 0.24656 0.25555 0.26961 0.27274 0.27434 0.28174 0.28665 0.29129 0.30262 0.30931 0.32089 0.32499 0.32778 0.32836 0.32897 0.32907 0.32941 0.33003 0.33013 0.33033 0.33064 0.33083 0.33250 0.33469 0.33561 0.33617 0.33731 0.33917 0.34510 0.39158 0.45104 0.70509 RFO step: Lambda=-4.83776874D-09. 1 2 0.00039221 0.00000012 0.00000053 0.00000052 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 A51 A52 A53 A54 A55 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 2.80863 2.46495 2.63331 2.76354 2.77024 2.94325 2.93581 2.10160 2.92691 2.09573 2.09651 2.92089 2.09725 2.08912 2.92636 2.09422 2.09368 2.92513 2.09306 2.09480 2.09884 2.09335 2.09481 2.09840 2.09572 2.08635 2.08175 2.09420 2.09645 2.13166 2.11877 2.10638 2.05590 2.04321 1.88235 1.85924 1.91329 1.88525 1.87334 1.96523 1.93671 1.87613 1.92972 1.90190 1.84934 1.95149 1.89913 1.89035 1.91411 1.92675 1.88035 1.94040 1.91630 1.91684 1.89897 1.92467 1.86507 1.94222 1.92109 1.89520 1.92456 1.91031 1.86872 1.93689 1.90533 1.92205 1.90677 1.92683 1.86439 2.14285 2.18689 1.95343 1.95010 1.93904 1.91905 1.88099 1.88605 1.88652 1.87806 1.93382 1.94197 1.91532 1.90353 1.89099 0.39768 2.56380 -1.71288 3.07838 -0.05766 3.07277 -0.07371 0.00290 3.13960 -1.99292 2.18892 0.10126 1.07896 -1.02240 -3.11005 -0.09155 -2.18546 1.99273 3.11924 1.02533 -1.07966 1.19653 -0.97707 -2.99180 -0.95383 -3.12743 1.14102 -2.98981 1.11977 -0.89496 -1.27659 2.88969 0.85021 0.96594 -1.15097 3.09274 3.00942 0.89251 -1.14696 0.95883 -1.14345 3.09381 3.13627 1.03399 -1.01194 -1.12108 3.05983 1.01390 -0.99236 -3.13137 1.11136 1.11586 -1.02315 -3.06360 -3.09810 1.04607 -0.99438 -0.95326 1.14931 -3.09219 1.15922 -3.02140 -0.97971 -3.08370 -0.98113 1.06056 0.97405 -1.12766 3.11021 3.11107 1.00935 -1.03596 -1.12075 3.06073 1.01541 -0.00003 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 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-0.00051 -0.00051 -0.00051 0.00011 0.00012 0.00012 0.00085 0.00086 0.00082 0.00023 0.00024 0.00020 -0.00004 0.00002 0.00000 0.00000 0.00006 0.00005 -0.00002 0.00004 0.00002 0.00012 0.00012 0.00011 0.00005 0.00006 0.00005 0.00003 0.00004 0.00003 -0.00006 -0.00007 -0.00006 -0.00014 -0.00015 -0.00013 -0.00012 -0.00013 -0.00012 -0.00006 -0.00008 -0.00008 -0.00005 -0.00007 -0.00007 -0.00006 -0.00007 -0.00008 0.00004 0.00003 0.00002 0.00003 0.00001 0.00001 0.00003 0.00002 0.00001 0.00002 0.00002 0.00003 0.00005 0.00005 0.00006 0.00005 0.00005 0.00006 -0.00004 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00004 -0.00001 0.00005 -0.00001 0.00003 0.00004 -0.00004 -0.00003 0.00001 -0.00004 -0.00002 0.00000 0.00001 0.00006 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00002 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0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00002 -0.00001 0.00000 0.00008 -0.00004 -0.00002 0.00009 -0.00006 0.00002 0.00010 -0.00003 -0.00007 0.00004 -0.00004 -0.00007 0.00004 -0.00001 0.00007 0.00002 -0.00004 0.00003 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00001 -0.00002 0.00000 -0.00001 0.00004 -0.00004 -0.00001 0.00003 -0.00002 0.00002 0.00000 -0.00002 -0.00001 0.00002 -0.00002 -0.00001 -0.00003 0.00004 0.00003 0.00002 0.00002 -0.00001 -0.00002 -0.00004 0.00000 0.00006 -0.00004 -0.00001 -0.00002 0.00001 0.00049 0.00042 0.00054 0.00001 -0.00008 0.00038 0.00046 -0.00020 -0.00012 -0.00032 -0.00035 -0.00032 0.00023 0.00021 0.00024 0.00075 0.00073 0.00070 0.00020 0.00018 0.00015 -0.00017 -0.00007 -0.00007 -0.00013 -0.00003 -0.00003 -0.00013 -0.00003 -0.00003 0.00019 0.00019 0.00019 0.00011 0.00011 0.00011 0.00004 0.00004 0.00003 0.00005 0.00005 0.00004 -0.00008 -0.00008 -0.00009 -0.00002 -0.00002 -0.00004 -0.00003 -0.00003 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00003 -0.00003 -0.00004 -0.00002 0.00001 0.00000 0.00002 0.00000 0.00000 0.00001 2.80853 2.46494 2.63331 2.76351 2.77022 2.94330 2.93581 2.10162 2.92690 2.09575 2.09650 2.92091 2.09724 2.08912 2.92634 2.09422 2.09368 2.92514 2.09306 2.09481 2.09884 2.09336 2.09480 2.09841 2.09573 2.08635 2.08177 2.09419 2.09645 2.13173 2.11873 2.10636 2.05599 2.04315 1.88237 1.85934 1.91325 1.88519 1.87338 1.96519 1.93664 1.87617 1.92971 1.90197 1.84935 1.95145 1.89917 1.89035 1.91411 1.92676 1.88033 1.94039 1.91630 1.91686 1.89898 1.92465 1.86507 1.94222 1.92113 1.89516 1.92454 1.91035 1.86871 1.93691 1.90532 1.92203 1.90675 1.92685 1.86438 2.14285 2.18686 1.95347 1.95014 1.93906 1.91906 1.88098 1.88602 1.88648 1.87805 1.93388 1.94193 1.91531 1.90351 1.89100 0.39817 2.56422 -1.71234 3.07838 -0.05774 3.07315 -0.07325 0.00270 3.13949 -1.99324 2.18856 0.10094 1.07919 -1.02219 -3.10981 -0.09080 -2.18473 1.99344 3.11944 1.02551 -1.07951 1.19636 -0.97714 -2.99188 -0.95395 -3.12746 1.14099 -2.98994 1.11975 -0.89499 -1.27640 2.88988 0.85040 0.96605 -1.15086 3.09285 3.00946 0.89255 -1.14693 0.95888 -1.14339 3.09385 3.13619 1.03391 -1.01203 -1.12110 3.05981 1.01387 -0.99239 -3.13141 1.11135 1.11585 -1.02316 -3.06360 -3.09811 1.04606 -0.99438 -0.95325 1.14932 -3.09221 1.15923 -3.02139 -0.97973 -3.08369 -0.98113 1.06053 0.97402 -1.12770 3.11018 3.11108 1.00936 -1.03595 -1.12074 3.06072 1.01542 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000028 0.000004 0.002176 0.000392 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.364384e-09 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 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 10 10 10 11 11 11 3 9 9 10 11 4 5 12 6 13 14 7 15 16 8 17 18 8 19 20 21 22 23 24 25 26 27 28 29 1.4863 1.3044 1.3935 1.4624 1.4659 1.5575 1.5536 1.1121 1.5489 1.109 1.1094 1.5457 1.1098 1.1055 1.5486 1.1082 1.1079 1.5479 1.1076 1.1085 1.1107 1.1078 1.1085 1.1104 1.109 1.104 1.1016 1.1082 1.1094 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 9 9 10 1 1 1 4 4 5 3 3 3 6 6 13 3 3 3 7 7 15 4 4 4 8 8 17 5 5 5 8 8 19 6 6 6 7 7 21 1 1 2 2 2 2 24 24 25 2 2 2 27 27 28 1 2 2 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 10 10 10 10 10 10 11 11 11 11 11 11 9 10 11 11 4 5 12 5 12 12 6 13 14 13 14 14 7 15 16 15 16 16 8 17 18 17 18 18 8 19 20 19 20 20 7 21 22 21 22 22 2 23 23 24 25 26 25 26 26 27 28 29 28 29 29 122.135 121.3967 120.6868 117.7942 117.067 107.8507 106.5264 109.6232 108.017 107.3342 112.5994 110.9656 107.4943 110.565 108.9706 105.9591 111.8122 108.8123 108.309 109.6703 110.3946 107.7359 111.1765 109.7956 109.8267 108.8032 110.2756 106.8605 111.2812 110.0704 108.587 110.269 109.4529 107.0699 110.9754 109.1672 110.1253 109.2496 110.3994 106.8219 122.7764 125.2995 111.9234 111.7327 111.0987 109.9532 107.773 108.0626 108.0898 107.6048 110.7998 111.2665 109.7399 109.0641 108.3459 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 9 3 3 10 10 11 11 9 9 9 11 11 11 9 9 9 10 10 10 1 1 1 5 5 5 12 12 12 1 1 1 4 4 4 12 12 12 3 3 3 13 13 13 14 14 14 3 3 3 15 15 15 16 16 16 4 4 4 17 17 17 18 18 18 5 5 5 19 19 19 20 20 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 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 3 3 3 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 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 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 4 5 12 2 23 1 23 1 23 24 25 26 24 25 26 27 28 29 27 28 29 6 13 14 6 13 14 6 13 14 7 15 16 7 15 16 7 15 16 8 17 18 8 17 18 8 17 18 8 19 20 8 19 20 8 19 20 7 21 22 7 21 22 7 21 22 6 21 22 6 21 22 6 21 22.7852 146.8948 -98.1407 176.3779 -3.3036 176.0569 -4.2233 0.1662 179.886 -114.1857 125.4156 5.8018 61.8197 -58.579 -178.1928 -5.2453 -125.2179 114.1752 178.7196 58.747 -61.8599 68.5563 -55.982 -171.4176 -54.6502 -179.1885 65.3759 -171.3035 64.1582 -51.2774 -73.1434 165.5669 48.7137 55.3441 -65.9456 177.2011 172.4269 51.1372 -65.7161 54.9368 -65.5147 177.2622 179.6949 59.2434 -57.9797 -64.2331 175.3154 58.0923 -56.8581 -179.4144 63.6763 63.934 -58.6223 -175.5316 -177.5081 59.9356 -56.9737 -54.6176 65.8506 -177.1693 66.4182 -173.1135 -56.1334 -176.6828 -56.2145 60.7656 55.8092 -64.6102 178.2018 178.2509 57.8315 -59.3564 -64.214 175.3666 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 136.1097 AuxInfo=1/0/N:10,11,8,6,7,4,5,9,3,1,2/E:(1,2)(4,5)(6,7)/CRV:8.3,10.2/rA:29N2NCCCCCCC3CCHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s5;s6s7;s1s2;s2;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.373941 0.000000 1.475483 3.747963 0.000000 2.558315 4.417361 1.547639 0.000000 2.489267 4.413582 1.546904 2.557911 0.000000 3.309280 4.563389 2.583348 1.533144 2.972449 0.000000 3.223864 4.515414 2.567184 2.964738 1.531764 2.527520 0.000000 3.875983 5.165678 2.996373 2.538692 2.530551 1.533701 1.533989 0.000000 1.299563 1.432452 2.434102 3.000514 3.228116 3.213292 3.383716 3.886677 0.000000 3.565725 1.490310 4.831865 5.121595 5.638409 5.074402 5.547037 5.898437 2.441221 0.000000 2.770763 1.488141 4.237428 5.199648 4.938353 5.678360 5.400654 6.241806 2.482697 2.474416 0.000000 2.052357 4.419035 1.128555 2.169112 2.174673 3.511163 3.506071 3.936135 3.253727 5.530329 4.581870 0.000000 2.715874 4.315173 2.181412 1.106043 3.506325 2.174887 3.948644 3.493372 3.025282 4.789438 5.047127 2.563062 0.000000 3.448312 5.481143 2.166037 1.107479 2.893209 2.165944 3.437506 2.855660 4.067578 6.216153 6.160785 2.368023 1.765535 0.000000 3.398520 5.479996 2.169998 2.889047 1.106231 3.418456 2.171716 2.829066 4.254152 6.686777 5.928717 2.386295 3.898163 2.788879 0.000000 2.606066 4.313381 2.179621 3.507143 1.108029 3.967401 2.173808 3.489623 3.403305 5.692764 4.583636 2.565495 4.328411 3.898279 1.770157 0.000000 3.125250 3.793663 2.918878 2.176076 3.414172 1.111787 2.821930 2.174082 2.602761 4.119829 5.065390 3.949179 2.468704 3.081779 4.118846 4.225865 0.000000 4.294658 5.453441 3.526604 2.171823 3.969563 1.106036 3.487446 2.176258 4.151363 5.757293 6.606870 4.312784 2.527831 2.451605 4.236738 5.011301 1.771774 0.000000 4.185126 5.375933 3.517301 3.976620 2.171395 3.487931 1.106132 2.176765 4.372106 6.449380 6.190657 4.321358 5.005680 4.281879 2.477283 2.513572 3.822099 4.328661 0.000000 2.998856 3.712246 2.875184 3.373811 2.172557 2.815130 1.107633 2.178811 2.796535 4.703195 4.710150 3.915231 4.166337 4.105689 3.084835 2.476976 2.656018 3.826222 1.765920 0.000000 4.547327 6.122132 3.388563 2.836319 2.811638 2.174349 2.174297 1.106932 4.784048 6.906435 7.094196 4.101401 3.851633 2.708283 2.659696 3.824942 3.089190 2.486903 2.496841 3.092091 0.000000 4.697841 5.591435 4.011691 3.494984 3.489419 2.176359 2.177045 1.105561 4.454614 6.162071 6.803804 5.004930 4.327880 3.852238 3.827131 4.327993 2.483403 2.518082 2.509198 2.501549 1.767843 0.000000 2.156021 2.122792 2.779364 2.834623 3.423797 2.535563 3.135419 3.290444 1.111123 2.622058 3.451202 3.777910 2.913669 3.930497 4.408267 3.844158 1.674651 3.383854 4.147549 2.511488 4.285461 3.672298 0.000000 4.435771 2.120744 5.776497 6.181893 6.470587 6.101805 6.346279 6.816161 3.365790 1.103271 2.692925 6.446295 5.880055 7.277590 7.547254 6.389467 5.124291 6.802118 7.161585 5.415239 7.851426 7.012214 3.602142 0.000000 3.788359 2.182355 5.008537 5.150208 6.058799 5.289979 6.128940 6.332922 2.854733 1.101006 2.815333 5.566080 4.594014 6.195848 7.037609 6.195563 4.404795 5.857321 7.112699 5.413032 7.270192 6.682891 3.082746 1.785100 0.000000 3.920372 2.136368 4.970208 5.013275 5.668706 4.650980 5.302345 5.456697 2.650193 1.101466 3.424607 5.818912 4.744853 6.112383 6.705158 5.868338 3.591628 5.229766 6.186672 4.432902 6.506330 5.551489 2.349754 1.772589 1.788557 0.000000 2.573469 2.121742 3.910695 5.130754 4.384289 5.704479 5.011632 6.053634 2.696722 3.418915 1.106700 4.154967 5.168087 5.997248 5.320924 3.833803 5.253341 6.716841 5.690309 4.420814 6.821143 6.692188 3.744761 3.673953 3.835978 4.239223 0.000000 2.932347 2.179635 4.337377 5.200566 5.306181 5.897725 5.951256 6.653955 2.871995 2.835986 1.100796 4.477516 4.856722 6.097023 6.204775 5.046516 5.358323 6.744702 6.823186 5.393284 7.431740 7.308721 3.860866 3.163547 2.737347 3.852671 1.775375 0.000000 3.835620 2.123659 5.297281 6.245660 5.884514 6.608729 6.228615 7.117516 3.398265 2.694250 1.099409 5.663791 6.085938 7.230344 6.898517 5.445655 5.904684 7.527108 6.942569 5.430969 8.020233 7.582461 4.239779 2.442041 3.126061 3.679150 1.785685 1.796283 0.000000 1.9035302 0.6150874 0.5750853 -9.90448 -9.88434 -9.88213 -9.88206 -9.88000 -9.87991 -0.86141 -0.80196 -0.73432 -0.66499 -0.66135 -0.63937 -0.60194 -0.54437 -0.53986 -0.49378 -0.48465 -0.43455 -0.42745 -0.40299 -0.40119 -0.38544 -0.38254 -0.37378 -0.34626 -0.34061 -0.33698 -0.33544 -0.32406 -0.31980 -0.30903 -0.29575 -0.27509 -0.26789 -0.25376 -0.24814 -0.17701 -0.17343 -0.01270 0.07881 0.08779 0.09827 0.10705 0.11331 0.11369 0.11643 0.12649 0.13250 0.14673 0.15457 0.16514 0.17664 0.18114 0.18316 0.18771 0.18946 0.19625 0.19908 0.20337 0.21478 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0.03354 0.74753 -0.14091 0.49896 0.05239 -0.06204 -0.32678 -0.21528 0.36070 -0.46367 -0.69638 2.17255 0.04347 -0.03097 -0.47386 -0.06444 -0.00252 0.84552 -0.49460 -0.00889 0.14695 0.08902 -0.00542 0.59216 -0.02807 -0.02046 -0.05989 -0.12356 -0.03861 0.01561 0.00148 -0.00672 0.00863 0.03406 0.03703 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 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 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|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 1.15968 0.83047 0.87282 0.74600 0.95653 0.99559 0.98934 0.06968 0.29632 0.11108 1.15941 0.83088 0.83543 0.73457 0.92864 0.99685 1.08452 0.08401 0.18897 0.26954 1.17438 0.81413 0.72978 0.60412 0.78943 0.87561 0.91940 0.07705 0.04980 0.16056 1.17429 0.81422 0.72359 0.62749 0.91552 0.87470 0.87547 0.20095 0.10971 0.11429 1.17429 0.81422 0.72504 0.62178 0.89600 0.89751 0.86856 0.17293 0.16718 0.08829 1.17428 0.81423 0.72268 0.62339 0.89477 0.89909 0.86956 0.15707 0.16394 0.08871 1.17427 0.81427 0.72231 0.62417 0.91146 0.87815 0.87843 0.18198 0.09936 0.11445 1.17428 0.81427 0.72392 0.61150 0.88771 0.86319 0.91239 0.15518 0.05311 0.18314 1.17446 0.81427 0.77829 0.42299 0.84367 0.83566 0.87756 0.05065 0.20199 0.16261 1.17428 0.81435 0.73439 0.68884 0.89634 0.86198 0.92230 0.17717 0.15418 0.19930 1.17427 0.81436 0.73540 0.68702 0.90658 0.89420 0.88034 0.19311 0.19372 0.15180 0.51277 0.28467 0.51419 0.27445 0.51427 0.28538 0.51447 0.28841 0.51223 0.26853 0.51924 0.28989 0.51626 0.28303 0.51555 0.28190 0.51471 0.27257 0.51462 0.29481 0.51658 0.28280 0.51537 0.28711 0.51345 0.25724 0.51435 0.26557 0.51367 0.26027 0.50634 0.23601 0.51219 0.26540 0.51497 0.27471 0.4046 -1.2987 0.9079 1.6354 -61.4915 -69.5137 -71.0154 -1.3620 2.3402 -0.7561 5.8487 -2.1735 -3.6752 -1.3620 2.3402 -0.7561 23.8889 -5.2831 8.1733 0.5271 -0.6429 3.4233 -3.8662 -6.5616 1.8229 -2.7539 -1943.8436 -517.0277 -445.8800 -81.9565 -14.0762 -91.5574 35.2663 -34.0383 32.8520 -420.4953 -411.0075 -165.3173 9.4643 -16.2946 -39.3688 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 0 136.1097 AuxInfo=1/0/N:10,11,8,6,7,4,5,9,3,1,2/E:(1,2)(4,5)(6,7)/CRV:8.3,10.2/rA:29N2NCCCCCCC3CCHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s5;s6s7;s1s2;s2;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.368812 0.000000 1.486262 3.744154 0.000000 2.596430 4.326491 1.557500 0.000000 2.457259 4.767778 1.553563 2.542554 0.000000 3.227349 4.623298 2.584337 1.548852 2.986202 0.000000 3.091538 5.014250 2.566538 2.974002 1.545667 2.551512 0.000000 3.766875 5.475722 3.015585 2.555362 2.553793 1.548565 1.547913 0.000000 1.304394 1.393487 2.443940 2.943468 3.633085 3.412171 4.000508 4.338337 0.000000 3.698739 1.462403 4.932034 5.176700 6.059027 5.330320 6.169390 6.380312 2.490722 0.000000 2.852493 1.465947 4.336334 5.278762 5.026892 5.563170 5.296255 6.102388 2.485126 2.507374 0.000000 2.094312 4.206848 1.112120 2.175800 2.163312 3.519423 3.500620 3.973747 2.987059 5.389153 4.734841 0.000000 2.865415 4.084849 2.211740 1.109015 3.517836 2.199002 3.993943 3.521515 2.770709 4.701413 5.243117 2.553094 0.000000 3.497379 5.378527 2.166911 1.109427 2.791412 2.178756 3.367533 2.822099 3.985893 6.239928 6.279201 2.415203 1.771250 0.000000 3.403890 5.755080 2.181107 2.815362 1.109814 3.388803 2.185317 2.829038 4.540142 7.012666 6.070222 2.420993 3.825731 2.606778 0.000000 2.587736 4.797591 2.171357 3.493552 1.105514 3.986690 2.191392 3.514856 3.879006 6.200344 4.737241 2.508952 4.351845 3.793323 1.789235 0.000000 2.972275 3.865413 2.876802 2.188538 3.412634 1.108215 2.833250 2.175427 2.856371 4.456051 4.837251 3.896597 2.532075 3.096633 4.083088 4.235199 0.000000 4.233259 5.410301 3.537526 2.188722 3.984649 1.107926 3.514466 2.194232 4.237464 5.904431 6.479600 4.342253 2.524348 2.500731 4.203578 5.030181 1.779854 0.000000 4.057614 5.968976 3.525425 3.984314 2.188809 3.514768 1.107600 2.193329 5.038025 7.157210 6.077210 4.330785 5.043584 4.200430 2.515795 2.533132 3.838472 4.360407 0.000000 2.776105 4.311760 2.823489 3.369161 2.170295 2.824234 1.108520 2.183518 3.529368 5.443078 4.481639 3.841610 4.217559 4.038010 3.090322 2.491735 2.654947 3.841778 1.782248 0.000000 4.482979 6.381875 3.426228 2.839213 2.829268 2.181972 2.182471 1.110656 5.150229 7.309900 7.023174 4.178181 3.842112 2.653542 2.651582 3.840100 3.088883 2.499005 2.509730 3.096786 0.000000 4.548048 5.960354 4.020560 3.516351 3.516662 2.192179 2.195113 1.107755 4.974623 6.740058 6.557375 5.030882 4.365331 3.835665 3.840880 4.360559 2.489227 2.541470 2.535701 2.516123 1.781233 0.000000 2.145080 2.079454 2.759000 2.651465 4.109070 3.101854 4.397544 4.346925 1.108526 2.579975 3.430788 3.272970 2.131060 3.683712 4.873059 4.588036 2.575570 3.687507 5.493884 4.064692 5.092486 4.959259 0.000000 4.321443 2.138749 5.583394 5.782909 6.540230 5.656844 6.406833 6.597590 3.200253 1.110427 2.832181 6.183552 5.410051 6.880099 7.548063 6.675158 4.657095 6.201008 7.329855 5.558415 7.605868 6.783027 3.323300 0.000000 4.392044 2.129822 5.651071 5.998698 6.832093 6.320630 7.094820 7.385192 3.256870 1.109006 2.798435 5.939111 5.445337 7.016505 7.764009 6.873755 5.504010 6.894307 8.072138 6.383642 8.280735 7.801025 3.386682 1.792972 0.000000 3.875764 2.111750 4.857879 4.782483 6.116739 4.936026 6.220133 6.176006 2.572053 1.104046 3.437024 5.308409 4.137731 5.804401 6.976808 6.438076 4.118409 5.337569 7.270874 5.622918 7.039862 6.546334 2.173070 1.792262 1.791419 0.000000 2.337861 2.083125 3.738797 4.920690 4.224053 5.305568 4.636760 5.642353 2.516763 3.412894 1.101613 4.087918 5.071572 5.830844 5.248658 3.780632 4.743266 6.316717 5.336459 3.909334 6.489063 6.187157 3.607133 3.808673 3.771780 4.193485 0.000000 3.666135 2.128591 5.108346 6.086953 5.884577 6.524437 6.308604 7.131637 3.247977 2.795507 1.108204 5.316768 5.937090 7.048632 6.876658 5.515367 5.829092 7.413239 7.080261 5.542201 8.012943 7.633718 4.098882 3.215006 2.629866 3.782224 1.807298 0.000000 3.558012 2.135299 5.017037 5.875865 5.512321 5.887336 5.494963 6.301799 3.189578 2.825708 1.109393 5.571976 5.916989 6.913137 6.604538 5.221412 5.043916 6.785774 6.185146 4.533951 7.303087 6.581080 4.063300 2.700455 3.211686 3.820599 1.800737 1.797999 0.000000 1.9412216 0.5771721 0.5346028 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= 145 145 145 146 146 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 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= 5253 NPrTT= 25936 LenC2= 5016 LenP2D= 17216. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 2.15D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 145 145 145 145 145 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -462.329633558980 -462.366097002793 -0.036463443813 -462.527811547003 -0.161714544210 -462.453213876924 0.074597670080 -462.583640398902 -0.130426521979 -462.587283210390 -0.003642811487 -462.587463561899 -0.000180351509 -462.587465760516 -0.000002198618 -462.587729579158 -0.000263818642 -462.587729887987 -0.000000308829 -462.587729904926 -0.000000016939 -462.587729984586 -0.000000079660 -462.587729987722 -0.000000003136 -462.587729988910 -0.000000001188 -462.587729989024 -0.000000000114 -462.587729989034 -0.000000000010 -462.587729989 16 4.602666669464e+02 -2.381797835714e+03 8.053100495671e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255042. IVT= 84308 IEndB= 84308 NGot= 939524096 MDV= 881857243 LenX= 881857243 LenY= 881835486 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.59194504e-01 -5.10940465e-01 3.57200056e-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 7 7 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 0.000837145 0.003401862 0.002534106 0.001199932 -0.018778841 -0.015127774 0.003373947 0.000230139 -0.020353995 0.000511696 -0.002821704 -0.004921615 -0.000129328 0.007961786 -0.003114265 -0.000283828 -0.008230514 0.005208777 -0.001630416 0.004679353 0.004819676 -0.003123158 -0.001810825 0.006756118 0.012663656 0.013463642 0.008488687 -0.000594180 0.010020478 0.011537908 -0.011075506 0.010886472 0.005976886 -0.002644521 -0.001763257 0.011167832 0.001992840 0.000353331 -0.001133573 -0.002178776 0.000526232 -0.000098359 -0.002073106 -0.001544583 -0.000621043 0.001044203 -0.001145549 -0.001332820 -0.006955206 -0.002612832 -0.000029572 -0.000590350 -0.001346978 -0.000072636 -0.000467717 0.001098975 -0.000015647 0.000782781 -0.000934421 0.000315527 -0.000974243 0.000334492 -0.002293443 -0.000332528 -0.000608302 0.001634335 0.007247410 0.002939812 -0.003767844 0.000987293 0.000164481 0.000311588 0.000777968 -0.003012527 -0.006098815 -0.002432493 -0.001360683 0.000547355 0.000703477 -0.003674803 0.000303976 0.000428272 -0.005246652 -0.003717974 0.002934736 -0.001168584 0.003096603 0.020353995 0.005562340 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -462.600555063183 -462.600564378845 -0.000009315662 -462.600564377105 0.000000001740 -462.600564393354 -0.000000016249 -462.600564406239 -0.000000012885 -462.600564406664 -0.000000000425 -462.600564406683 -0.000000000019 -462.600564406679 0.000000000003 -462.600564407 8 4.601251574950e+02 -2.366887048592e+03 7.980393191737e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255042. IVT= 84308 IEndB= 84308 NGot= 939524096 MDV= 881857243 LenX= 881857243 LenY= 881835486 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= 10731 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 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 -14.014698 -13.950963 -9.945209 -9.928159 -9.910506 -9.909358 -9.881004 -9.879389 -9.876788 -9.871309 -9.869969 -0.867505 -0.796994 -0.724775 -0.658327 -0.652861 -0.648550 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1.194778 1.208324 1.224377 1.246105 1.280730 1.352739 1.392038 1.415153 1.438942 1.575856 22.450180 22.487259 22.536378 22.585458 22.616579 22.618340 22.676218 22.686037 22.691407 31.505621 31.579402 22.047592 22.046882 15.957522 15.958151 15.960064 15.957714 15.957848 15.958496 15.958672 15.958482 15.957509 1.860571 1.836093 1.420217 1.470098 1.401435 1.464245 1.583561 1.449070 1.398501 1.399654 1.224585 1.256448 0.932220 1.022664 1.214836 1.214370 1.146885 1.040302 1.023839 1.250255 1.172595 1.178298 1.228152 1.146411 1.304491 1.141168 1.253972 1.144578 1.323744 1.333040 1.755869 1.751479 1.703780 1.229380 1.352862 1.190064 1.102129 1.183191 1.071371 1.080739 1.151135 1.202498 1.083726 1.006979 0.938389 1.265660 1.119564 1.203745 1.180424 1.170638 1.322704 1.321361 1.485856 1.283777 1.603292 1.140089 1.196186 1.193926 1.342975 1.209124 1.459839 1.577575 1.327154 1.296125 1.471733 1.769718 1.346700 1.083872 1.482496 1.591401 1.350682 2.035720 1.686598 1.687099 1.896679 1.851240 2.639620 1.927891 2.884235 2.253922 2.519009 2.216234 2.272407 2.295393 2.019773 2.152891 3.007080 2.121672 2.250998 2.213800 1.886238 1.794931 2.001299 2.239288 2.478193 2.810159 3.007401 2.789690 3.001891 2.968808 3.033655 2.817166 2.956984 2.637195 3.051452 2.687934 2.847554 2.672110 2.602863 2.619833 2.598183 2.604282 2.749265 2.739266 2.734568 2.730118 2.704188 2.634580 2.745011 2.884313 3.105209 3.642413 3.053109 3.743881 57.397010 57.419348 57.392887 57.396235 57.412404 57.413055 57.373001 57.381235 57.380764 80.072203 80.069810 4.601251574950D+02 PT2352.600S 2018-02-21T11:37:11.000+01:00 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 N N 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 -0.027514 -0.112840 -0.194259 -0.430239 -0.425816 -0.407720 -0.398857 -0.378678 -0.162163 -0.623119 -0.630815 0.202558 0.211352 0.200358 0.197121 0.219241 0.190873 0.200707 0.202549 0.212719 0.190571 0.200617 0.197522 0.229310 0.220076 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1.11040 1.12110 1.12895 1.14884 1.16158 1.18626 1.19478 1.20832 1.22438 1.24611 1.28073 1.35274 1.39204 1.41515 1.43894 1.57586 22.45018 22.48726 22.53638 22.58546 22.61658 22.61834 22.67622 22.68604 22.69141 31.50562 31.57940 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 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 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 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 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|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 1.15963 0.83053 0.86584 0.74292 0.90916 1.11755 0.92179 0.03579 0.28686 0.23471 1.15912 0.83125 0.81525 0.67048 0.98065 0.94280 1.16700 0.11278 0.05404 0.37302 1.17440 0.81413 0.73136 0.59677 0.80173 0.86652 0.90822 0.06251 0.05997 0.14123 1.17430 0.81423 0.72230 0.64149 0.90444 0.88103 0.86937 0.19510 0.13129 0.09666 1.17432 0.81420 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-0.106400 -0.156842 -0.430222 -0.409597 -0.392461 -0.388285 -0.382830 -0.116511 -0.599486 -0.635597 0.208317 0.187733 0.197834 0.177750 0.210256 0.205170 0.190487 0.188871 0.210477 0.184450 0.194190 0.190486 0.221500 0.223396 0.217990 0.286195 0.213542 0.214379 0.00000 6.54862716e-01 -5.89909055e-01 2.88659869e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.6645 -1.4994 0.7337 2.3573 -60.7641 -68.6326 -70.1471 -0.9468 3.1907 0.8505 5.7505 -2.1180 -3.6325 -0.9468 3.1907 0.8505 30.4885 -4.1973 11.6888 5.5883 -1.6689 6.4598 -1.9475 -1.1242 4.5192 -0.6734 -2138.3883 -551.8011 -372.9933 -24.4411 1.8600 -27.5260 25.1269 -8.5139 28.4756 -454.7162 -437.1228 -160.0038 7.5756 -5.2493 -6.5331 0 -462.6005644 4.05E-9 8.971E-6 4.2753554,-1.5746621,-2.7006933,-0.7038936,2.3721851,0.6323201 C01 [X(C9H18N2)] 0.6548627 -0.5899091 0.2886599 @ -0.000030111 -0.000021084 -0.000001954 0.000015642 0.000010806 0.000012382 0.000041289 0.000029860 0.000005776 -0.000020708 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AuxInfo=1/0/N:10,11,8,6,7,4,5,9,3,1,2/E:(1,2)(4,5)(6,7)/CRV:8.3,10.2/rA:29N2NCCCCCCC3CCHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s5;s6s7;s1s2;s2;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000259106 EM64L-G09RevD.01 21-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C9H18N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 136.1097 0 1 AuxInfo=1/0/N:10,11,8,6,7,4,5,9,3,1,2/E:(1,2)(4,5)(6,7)/CRV:8.3,10.2/rA:29N2NCCCCCCC3CCHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s5;s6s7;s1s2;s2;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25279.inp" -scrdir="/scratch/" chk=000259106-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000259106 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 14 14 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 14.0030740 14.0030740 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 2 2 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 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| 0.000238 0.000065 0.067976 0.017641 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.015508e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 646.1220256185 146 336 146 43 43 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 0 136.1097 AuxInfo=1/0/N:10,11,8,6,7,4,5,9,3,1,2/E:(1,2)(4,5)(6,7)/CRV:8.3,10.2/rA:29N2NCCCCCCC3CCHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s5;s6s7;s1s2;s2;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.368812 0.000000 1.486262 3.744155 0.000000 2.596430 4.326492 1.557500 0.000000 2.457259 4.767777 1.553563 2.542554 0.000000 3.227349 4.623299 2.584337 1.548851 2.986202 0.000000 3.091538 5.014250 2.566538 2.974002 1.545667 2.551512 0.000000 3.766875 5.475722 3.015586 2.555361 2.553793 1.548565 1.547913 0.000000 1.304395 1.393487 2.443940 2.943469 3.633085 3.412171 4.000508 4.338337 0.000000 3.698739 1.462403 4.932034 5.176700 6.059027 5.330320 6.169390 6.380312 2.490721 0.000000 2.852492 1.465946 4.336333 5.278761 5.026891 5.563170 5.296255 6.102388 2.485125 2.507373 0.000000 2.094312 4.206848 1.112120 2.175801 2.163312 3.519422 3.500620 3.973747 2.987059 5.389152 4.734840 0.000000 2.865416 4.084849 2.211741 1.109016 3.517836 2.199001 3.993943 3.521515 2.770710 4.701414 5.243117 2.553094 0.000000 3.497379 5.378527 2.166912 1.109427 2.791413 2.178755 3.367533 2.822100 3.985893 6.239928 6.279200 2.415203 1.771250 0.000000 3.403890 5.755080 2.181107 2.815362 1.109815 3.388802 2.185316 2.829038 4.540142 7.012666 6.070222 2.420993 3.825731 2.606779 0.000000 2.587736 4.797591 2.171356 3.493552 1.105514 3.986690 2.191391 3.514856 3.879006 6.200343 4.737240 2.508952 4.351845 3.793323 1.789235 0.000000 2.972275 3.865413 2.876802 2.188538 3.412634 1.108216 2.833250 2.175427 2.856371 4.456051 4.837250 3.896597 2.532075 3.096633 4.083088 4.235198 0.000000 4.233260 5.410302 3.537527 2.188723 3.984649 1.107927 3.514466 2.194232 4.237464 5.904431 6.479599 4.342253 2.524349 2.500731 4.203578 5.030181 1.779854 0.000000 4.057614 5.968976 3.525425 3.984314 2.188809 3.514768 1.107601 2.193329 5.038025 7.157210 6.077210 4.330785 5.043584 4.200431 2.515795 2.533131 3.838472 4.360406 0.000000 2.776106 4.311761 2.823490 3.369162 2.170295 2.824234 1.108521 2.183517 3.529369 5.443079 4.481639 3.841610 4.217560 4.038011 3.090322 2.491735 2.654947 3.841778 1.782247 0.000000 4.482980 6.381876 3.426229 2.839213 2.829269 2.181972 2.182471 1.110657 5.150229 7.309900 7.023175 4.178182 3.842113 2.653542 2.651582 3.840100 3.088883 2.499005 2.509730 3.096786 0.000000 4.548048 5.960355 4.020561 3.516350 3.516661 2.192179 2.195113 1.107755 4.974623 6.740058 6.557375 5.030882 4.365331 3.835665 3.840879 4.360559 2.489228 2.541469 2.535701 2.516123 1.781232 0.000000 2.145081 2.079455 2.759001 2.651465 4.109071 3.101854 4.397545 4.346925 1.108527 2.579974 3.430788 3.272970 2.131060 3.683712 4.873059 4.588037 2.575570 3.687507 5.493885 4.064693 5.092487 4.959260 0.000000 4.321443 2.138750 5.583395 5.782909 6.540230 5.656844 6.406834 6.597590 3.200253 1.110427 2.832182 6.183552 5.410052 6.880099 7.548063 6.675158 4.657095 6.201009 7.329855 5.558417 7.605869 6.783027 3.323301 0.000000 4.392043 2.129821 5.651071 5.998698 6.832093 6.320630 7.094820 7.385192 3.256870 1.109006 2.798434 5.939111 5.445337 7.016505 7.764009 6.873755 5.504010 6.894307 8.072138 6.383642 8.280735 7.801025 3.386682 1.792971 0.000000 3.875764 2.111750 4.857880 4.782484 6.116739 4.936026 6.220133 6.176006 2.572053 1.104046 3.437024 5.308409 4.137731 5.804401 6.976808 6.438076 4.118409 5.337569 7.270874 5.622918 7.039862 6.546334 2.173070 1.792261 1.791418 0.000000 2.337860 2.083125 3.738797 4.920690 4.224052 5.305568 4.636759 5.642352 2.516762 3.412893 1.101613 4.087917 5.071572 5.830844 5.248658 3.780631 4.743265 6.316717 5.336459 3.909334 6.489063 6.187157 3.607133 3.808673 3.771780 4.193484 0.000000 3.666134 2.128590 5.108345 6.086953 5.884576 6.524436 6.308604 7.131636 3.247976 2.795507 1.108203 5.316768 5.937090 7.048632 6.876657 5.515366 5.829091 7.413239 7.080260 5.542201 8.012943 7.633718 4.098882 3.215006 2.629866 3.782224 1.807298 0.000000 3.558012 2.135298 5.017037 5.875865 5.512321 5.887336 5.494963 6.301799 3.189577 2.825708 1.109393 5.571976 5.916990 6.913138 6.604538 5.221412 5.043915 6.785774 6.185146 4.533951 7.303088 6.581080 4.063300 2.700455 3.211686 3.820599 1.800737 1.797999 0.000000 C9H18N2 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 0 136.1097 AuxInfo=1/0/N:10,11,8,6,7,4,5,9,3,1,2/E:(1,2)(4,5)(6,7)/CRV:8.3,10.2/rA:29N2NCCCCCCC3CCHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s5;s6s7;s1s2;s2;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.9412217 0.5771721 0.5346028 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= 5253 NPrTT= 25936 LenC2= 5016 LenP2D= 17216. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 2.15D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 145 145 145 145 145 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -462.338080495929 -462.352659472835 -0.014578976906 -462.527009056425 -0.174349583590 -462.432500585658 0.094508470766 -462.592429340555 -0.159928754896 -462.600174165623 -0.007744825068 -462.600407408505 -0.000233242882 -462.600411838060 -0.000004429555 -462.600412664103 -0.000000826043 -462.600480137178 -0.000067473075 -462.600480304160 -0.000000166982 -462.600480305208 -0.000000001049 -462.600480337854 -0.000000032645 -462.600480339978 -0.000000002125 -462.600480340254 -0.000000000276 -462.600480340270 -0.000000000016 -462.600480340276 -0.000000000006 -462.600480340 17 4.601255427191e+02 -2.366887697756e+03 7.980396490776e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=59255290. IVT= 84556 IEndB= 84556 NGot= 939524096 MDV= 881856995 LenX= 881856995 LenY= 881835238 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= 10731 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= 939523656 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=59179152. 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= 10731 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= 4.92D-15 1.11D-09 XBig12= 1.76D+02 9.34D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 4.92D-15 1.11D-09 XBig12= 5.05D+01 2.26D+00. 87 vectors produced by pass 2 Test12= 4.92D-15 1.11D-09 XBig12= 1.32D-01 7.44D-02. 87 vectors produced by pass 3 Test12= 4.92D-15 1.11D-09 XBig12= 2.24D-05 4.49D-04. 34 vectors produced by pass 4 Test12= 4.92D-15 1.11D-09 XBig12= 1.08D-09 3.47D-06. 3 vectors produced by pass 5 Test12= 4.92D-15 1.11D-09 XBig12= 3.24D-14 1.42D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 385 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 112.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 142.091 4.723 102.504 -9.007 0.257 92.232 219.709 19.911 168.452 -25.588 -2.806 149.219 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1153.600S 2018-02-21T11:42:07.000+01:00 -14.01468 -13.95094 -9.94519 -9.92815 -9.91050 -9.90935 -9.88101 -9.87939 -9.87679 -9.87130 -9.86997 -0.86749 -0.79698 -0.72477 -0.65833 -0.65286 -0.64855 -0.60885 -0.53695 -0.52842 -0.49549 -0.47505 -0.44364 -0.41784 -0.40910 -0.40530 -0.38477 -0.37516 -0.36840 -0.35050 -0.34743 -0.33120 -0.32844 -0.32096 -0.31615 -0.30775 -0.28702 -0.27763 -0.26058 -0.24740 -0.24505 -0.17511 -0.16226 0.00198 0.08024 0.09447 0.09832 0.11077 0.11467 0.11737 0.12140 0.12848 0.13158 0.14249 0.15542 0.16165 0.16784 0.17393 0.18245 0.18624 0.19032 0.20002 0.20114 0.20418 0.20777 0.21300 0.22293 0.22783 0.23328 0.23799 0.24262 0.25015 0.26115 0.28350 0.29187 0.29384 0.30994 0.31162 0.31656 0.32083 0.33882 0.34000 0.35811 0.37311 0.38650 0.40205 0.41229 0.43695 0.44958 0.45460 0.46727 0.48151 0.49662 0.50429 0.50736 0.51584 0.54476 0.56997 0.65110 0.65782 0.69164 0.70159 0.73276 0.77587 0.79594 0.81464 0.84818 0.87738 0.88115 0.91969 0.96378 0.99004 0.99873 1.02181 1.02911 1.04209 1.06218 1.07101 1.10795 1.11041 1.12110 1.12895 1.14885 1.16159 1.18627 1.19480 1.20833 1.22438 1.24612 1.28075 1.35274 1.39204 1.41520 1.43895 1.57583 22.45019 22.48726 22.53639 22.58547 22.61658 22.61834 22.67622 22.68604 22.69141 31.50563 31.57943 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 N N 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 -0.104792 -0.106416 -0.156826 -0.430303 -0.409375 -0.392384 -0.388229 -0.382758 -0.116518 -0.599411 -0.635586 0.208336 0.187763 0.197816 0.177668 0.210195 0.205140 0.190460 0.188837 0.210434 0.184399 0.194182 0.190429 0.221479 0.223386 0.217975 0.286193 0.213542 0.214364 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 N N C C C C C C C C C -0.104792 -0.106416 0.051510 -0.044723 -0.021511 0.003216 0.011042 -0.004178 0.073910 0.063428 0.078513 0.00000 6.43268035e-01 6.59691922e-01 -1.04632275e-01 1.42090995e+02 4.72282103e+00 1.02504486e+02 -9.00653042e+00 2.57397987e-01 9.22324507e+01 -22.5719 -11.2246 -4.1996 0.0002 0.0007 0.0010 35.3415 64.4657 72.8973 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 34.3187 64.4053 72.8572 110.0802 138.5021 178.1614 195.8756 211.4595 263.5095 318.5694 336.0462 346.7219 395.9658 408.6148 466.9384 501.8104 543.5712 682.2026 767.8428 779.6665 827.2568 853.0705 861.2302 876.1649 921.9822 944.5136 949.2590 1007.2343 1042.6926 1048.7520 1059.3312 1081.1007 1089.5973 1097.1283 1109.3439 1131.4710 1142.1482 1155.5619 1235.4758 1246.3213 1256.0265 1263.8850 1293.6647 1302.2469 1326.1046 1335.4737 1344.5847 1348.5981 1351.5973 1367.9435 1392.5945 1411.3438 1439.7575 1447.7989 1457.2332 1460.1899 1462.1966 1470.0037 1475.0925 1478.1078 1486.7739 1507.7353 1650.9642 2935.5918 2936.9803 2948.2241 2957.0544 2965.7892 2970.1123 2973.3096 2976.5526 2980.2960 3001.2362 3015.3803 3018.5177 3020.8852 3031.5028 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