Gaussian 09 GINC-KIMIK2065 CBGUSER 000207699 EM64L-G09RevD.01 13-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 216.15129999999988 0 1 AuxInfo=1/0/N:12,17,6,16,14,13,5,15,10,11,7,9,8,4,3,2,1/CRV:2.2,4.2,5.3,6.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:33OO1NNCCC3C3C3C3C3CC3C3CC2C2HHHHHHHHHHHHHHHH/rB:;;;s3;s5;;s2s3s7;s1s7;s7;s4s10;s6;s9;s11s13;s1;s15;s16;s5;s5;s6;s6;s3;s10;s12;s12;s12;s13;s14;s4;s4;s15;s15;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10845.inp" -scrdir="/scratch/" chk=000207699.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 000207699 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 9 10 10 11 12 12 12 13 13 14 15 15 15 16 17 9 15 8 5 8 22 11 29 30 6 18 19 12 20 21 8 9 10 13 11 23 14 24 25 26 14 27 28 16 31 32 17 33 1.388 1.4663 1.2263 1.4829 1.39 1.024 1.4228 1.0112 1.0126 1.5377 1.112 1.1183 1.5252 1.1095 1.1083 1.5037 1.4093 1.398 1.4014 1.4098 1.0962 1.4099 1.0975 1.0963 1.0952 1.3933 1.0867 1.0888 1.443 1.11 1.1108 1.2049 1.0349 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 5 5 8 11 11 29 3 3 3 6 6 18 5 5 5 12 12 20 8 8 9 2 2 3 1 1 7 7 7 11 4 4 10 6 6 6 24 24 25 9 9 14 11 11 13 1 1 1 16 16 31 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 15 8 22 22 29 30 30 6 18 19 18 19 19 12 20 21 20 21 21 9 10 10 3 7 7 7 13 13 11 23 23 10 14 14 24 25 26 25 26 26 14 27 27 13 28 28 16 31 32 31 32 32 117.1474 120.0581 116.1217 120.8024 115.0787 114.963 110.9006 112.4485 107.8777 108.8145 110.8219 109.5927 107.1168 112.9877 109.5545 108.7254 109.9297 109.8463 105.5199 125.6598 116.01 118.3054 121.1735 121.0607 117.5978 115.5235 122.8191 121.5452 120.8682 118.4427 120.6891 120.0002 120.1188 119.7104 111.5729 111.0186 111.7823 107.0881 107.6565 107.4912 119.5531 120.9059 119.5353 120.0094 120.2582 119.7318 105.0163 110.6096 105.9995 111.7839 112.4191 110.7076 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A53 A54 A55 A56 15 16 15 16 16 17 16 17 17 33 17 33 2 5 2 5 -1 -1 -2 -2 179.8007 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.4368 180.0625 179.8468 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 15 15 9 9 9 8 8 8 22 22 22 5 5 22 22 29 29 30 30 3 3 3 18 18 18 19 19 19 5 5 5 20 20 20 21 21 21 9 9 10 10 8 8 10 10 8 8 9 9 1 1 7 7 7 7 23 23 4 4 10 10 9 9 27 27 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 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 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 9 9 15 15 15 5 5 5 5 5 5 8 8 8 8 11 11 11 11 6 6 6 6 6 6 6 6 6 12 12 12 12 12 12 12 12 12 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 11 11 11 11 14 14 14 14 14 14 14 14 7 13 16 31 32 6 18 19 6 18 19 2 7 2 7 10 14 10 14 12 20 21 12 20 21 12 20 21 24 25 26 24 25 26 24 25 26 2 3 2 3 1 13 1 13 11 23 11 23 14 27 14 27 4 14 4 14 13 28 13 28 11 28 11 28 152.4458 -31.3538 -147.4703 -26.7145 93.3406 -98.0481 139.4456 23.5578 62.4662 -60.0401 -175.9279 -9.3099 175.3529 -168.9029 15.7599 154.7667 -29.9945 24.0497 -160.7115 -70.9764 51.9534 166.802 49.8535 172.7833 -72.3681 167.862 -69.2081 45.6404 63.3405 -177.2914 -57.2724 -59.3806 59.9875 -179.9935 -175.0679 -55.6998 64.3192 158.2106 -26.4467 -19.936 155.4068 -1.8632 -178.1164 176.2449 -0.0084 179.09 -0.9238 0.8004 -179.2134 -176.6286 2.4882 -0.6524 178.4645 174.3269 -0.9314 -5.659 179.0827 -174.9971 4.717 0.2555 179.9696 0.5206 -179.1949 -178.6084 1.676 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 164 198 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 33 33 33 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= 9045 NPrTT= 46158 LenC2= 8188 LenP2D= 26770. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 4.54D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 164 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00085 0.00205 0.00296 0.00417 0.00501 0.00594 0.01135 0.01385 0.01502 0.01765 0.01847 0.01945 0.02004 0.02050 0.02067 0.02087 0.02106 0.02225 0.03131 0.03219 0.03493 0.03584 0.04146 0.04794 0.04911 0.05322 0.05542 0.05555 0.07104 0.08085 0.08419 0.09470 0.10457 0.10588 0.12213 0.12655 0.15085 0.15891 0.15966 0.15999 0.16001 0.16003 0.16006 0.16028 0.16077 0.16161 0.16728 0.21507 0.21974 0.22190 0.22407 0.23292 0.23592 0.24639 0.24783 0.24993 0.25084 0.25373 0.28818 0.29848 0.31028 0.31795 0.32181 0.32489 0.32611 0.32625 0.32765 0.33059 0.33882 0.33978 0.34102 0.34144 0.34231 0.34940 0.35286 0.37459 0.39352 0.39441 0.40792 0.41330 0.41569 0.43468 0.43912 0.44633 0.45060 0.45554 0.45673 0.46858 0.46924 0.56483 0.79385 0.87113 1.03722 RFO step: Lambda=-1.33072544D-08. 1 2 0.00033766 0.00000017 0.00000013 0.00000010 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 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 2.69432 2.78761 2.41411 2.77799 2.60532 1.93998 2.64058 1.91813 1.91864 2.92867 2.09305 2.08594 2.91738 2.09043 2.09493 2.87175 2.69948 2.66807 2.66995 2.68201 2.07240 2.68639 2.08962 2.08866 2.09266 2.66356 2.06700 2.07227 2.76923 2.09701 2.09701 2.32679 2.03175 2.04989 2.12214 2.10519 2.05491 2.11318 2.10312 2.06687 1.97583 1.88962 1.87453 1.91528 1.91092 1.89576 1.97830 1.89188 1.88455 1.92328 1.91687 1.86512 2.21087 2.00850 2.06382 2.13206 2.10247 2.04859 2.05000 2.13871 2.09448 2.13874 2.02408 2.12037 2.10558 2.11778 2.05983 1.93796 1.94054 1.93965 1.87936 1.88280 1.88091 2.10687 2.11377 2.06254 2.10263 2.09679 2.08376 1.89386 1.91294 1.91219 1.92511 1.92443 1.89532 3.16983 3.13859 3.14376 3.14240 -3.12210 0.01815 3.12238 -1.05757 1.02044 -1.63990 2.51571 0.47163 1.45387 -0.67371 -2.71779 -0.02499 3.12852 -3.12008 0.03343 3.13990 -0.00216 0.00171 -3.14035 -1.08662 1.05442 3.06895 1.02653 -3.11561 -1.10108 3.10573 -1.03641 0.97812 1.05887 -3.13221 -1.03700 -1.06469 1.02742 3.12263 -3.11484 -1.02274 1.07247 3.10171 -0.05159 -0.03658 3.09331 -0.00012 -3.14041 3.13807 -0.00221 3.14098 0.00149 0.00239 -3.13710 -3.13988 0.00329 0.00033 -3.13968 3.14050 -0.00063 -0.00331 3.13874 3.14072 -0.00030 -0.00133 3.14084 0.00148 -3.14068 3.14154 -0.00063 0.00005 0.00003 0.00002 -0.00001 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0.00005 -0.00002 0.00015 -0.00002 -0.00007 -0.00010 -0.00015 0.00011 -0.00010 -0.00007 -0.00027 -0.00009 -0.00001 0.00012 0.00019 -0.00002 -0.00010 0.00003 -0.00005 2.69438 2.78767 2.41413 2.77798 2.60528 1.93999 2.64056 1.91811 1.91863 2.92871 2.09304 2.08595 2.91737 2.09043 2.09493 2.87173 2.69946 2.66806 2.66994 2.68202 2.07240 2.68641 2.08961 2.08865 2.09265 2.66354 2.06699 2.07227 2.76921 2.09701 2.09701 2.32678 2.03171 2.04988 2.12210 2.10520 2.05491 2.11319 2.10312 2.06688 1.97585 1.88961 1.87454 1.91531 1.91087 1.89576 1.97831 1.89188 1.88454 1.92333 1.91681 1.86512 2.21084 2.00853 2.06381 2.13201 2.10246 2.04865 2.05002 2.13866 2.09450 2.13874 2.02406 2.12038 2.10559 2.11778 2.05982 1.93801 1.94052 1.93966 1.87933 1.88281 1.88090 2.10686 2.11375 2.06257 2.10264 2.09677 2.08377 1.89383 1.91294 1.91215 1.92515 1.92445 1.89533 3.16971 3.13845 3.14381 3.14226 -3.12199 0.01819 3.12229 -1.05765 1.02036 -1.63894 2.51662 0.47254 1.45393 -0.67370 -2.71778 -0.02537 3.12839 -3.11958 0.03417 3.14048 -0.00137 0.00139 -3.14046 -1.08703 1.05409 3.06862 1.02615 -3.11591 -1.10138 3.10534 -1.03672 0.97781 1.05884 -3.13226 -1.03707 -1.06478 1.02731 3.12250 -3.11493 -1.02284 1.07234 3.10110 -0.05244 -0.03707 3.09258 0.00004 -3.14018 3.13811 -0.00210 3.14086 0.00153 0.00238 -3.13695 -3.13990 0.00322 0.00024 -3.13983 3.14061 -0.00073 -0.00337 3.13847 3.14063 -0.00031 -0.00122 3.14103 0.00146 -3.14078 3.14157 -0.00067 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000049 0.000007 0.001935 0.000338 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.881159e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 9 10 10 11 12 12 12 13 13 14 15 15 15 16 17 9 15 8 5 8 22 11 29 30 6 18 19 12 20 21 8 9 10 13 11 23 14 24 25 26 14 27 28 16 31 32 17 33 1.4258 1.4751 1.2775 1.47 1.3787 1.0266 1.3973 1.015 1.0153 1.5498 1.1076 1.1038 1.5438 1.1062 1.1086 1.5197 1.4285 1.4119 1.4129 1.4193 1.0967 1.4216 1.1058 1.1053 1.1074 1.4095 1.0938 1.0966 1.4654 1.1097 1.1097 1.2313 1.0752 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 5 5 8 11 11 29 3 3 3 6 6 18 5 5 5 12 12 20 8 8 9 2 2 3 1 1 7 7 7 11 4 4 10 6 6 6 24 24 25 9 9 14 11 11 13 1 1 1 16 16 31 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 15 8 22 22 29 30 30 6 18 19 18 19 19 12 20 21 20 21 21 9 10 10 3 7 7 7 13 13 11 23 23 10 14 14 24 25 26 25 26 26 14 27 27 13 28 28 16 31 32 31 32 32 117.4502 121.5897 120.6183 117.7377 121.0765 120.5002 118.4231 113.207 108.2671 107.4025 109.7374 109.4875 108.6193 113.3484 108.3965 107.9767 110.1956 109.8284 106.8634 126.6733 115.0784 118.248 122.1581 120.4629 117.3754 117.4565 122.5388 120.0046 122.5408 115.971 121.4881 120.6408 121.3396 118.0195 111.037 111.1847 111.134 107.6793 107.8768 107.7684 120.7149 121.1103 118.1748 120.4719 120.1374 119.3906 108.5104 109.6037 109.5602 110.3007 110.2619 108.5936 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A53 A54 A55 15 16 15 16 17 16 17 33 17 2 5 2 -1 -1 -2 181.618 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 179.8282 180.1244 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 15 15 9 9 9 8 8 8 22 22 22 5 5 22 22 29 29 30 30 3 3 3 18 18 18 19 19 19 5 5 5 20 20 20 21 21 21 9 9 10 10 8 8 10 10 8 8 9 9 1 1 7 7 7 7 23 23 4 4 10 10 9 9 27 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 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 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 9 9 15 15 15 5 5 5 5 5 5 8 8 8 8 11 11 11 11 6 6 6 6 6 6 6 6 6 12 12 12 12 12 12 12 12 12 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 11 11 11 11 14 14 14 14 14 14 14 7 13 16 31 32 6 18 19 6 18 19 2 7 2 7 10 14 10 14 12 20 21 12 20 21 12 20 21 24 25 26 24 25 26 24 25 26 2 3 2 3 1 13 1 13 11 23 11 23 14 27 14 27 4 14 4 14 13 28 13 28 11 28 11 -178.8831 1.0399 178.8995 -60.5946 58.4668 -93.9591 144.1393 27.0224 83.3007 -38.6008 -155.7177 -1.4319 179.251 -178.7677 1.9153 179.9031 -0.1239 0.098 -179.929 -62.2589 60.4136 175.838 58.8161 -178.5115 -63.0871 177.9455 -59.382 56.0423 60.6689 -179.4621 -59.4156 -61.0022 58.8668 178.9133 -178.4674 -58.5985 61.448 177.715 -2.9558 -2.0957 177.2336 -0.0071 -179.9322 179.7982 -0.1269 179.9647 0.0852 0.1371 -179.7424 -179.9022 0.1886 0.019 -179.8902 179.9376 -0.0363 -0.1895 179.8366 179.9499 -0.0171 -0.0764 179.9566 0.0851 -179.9477 179.9969 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 216.15129999999988 AuxInfo=1/0/N:12,17,6,16,14,13,5,15,10,11,7,9,8,4,3,2,1/CRV:2.2,4.2,5.3,6.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:33OO1NNCCC3C3C3C3C3CC3C3CC2C2HHHHHHHHHHHHHHHH/rB:;;;s3;s5;;s2s3s7;s1s7;s7;s4s10;s6;s9;s11s13;s1;s15;s16;s5;s5;s6;s6;s3;s10;s12;s12;s12;s13;s14;s4;s4;s15;s15;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.061294 0.000000 2.687548 2.280476 0.000000 5.595349 5.066062 6.099716 0.000000 3.985273 2.783807 1.482911 7.364264 0.000000 4.309870 3.657235 2.510938 8.265793 1.537654 0.000000 2.366114 2.380722 2.475874 3.735946 3.852051 4.655268 0.000000 2.884446 1.226292 1.390006 4.910325 2.489180 3.405602 1.503734 0.000000 1.388048 3.660348 3.019794 4.209523 4.473830 5.059371 1.409283 2.591937 0.000000 3.645652 2.785712 3.678584 2.453098 4.930607 5.819163 1.397955 2.461543 2.410124 0.000000 4.174896 4.185958 4.884942 1.422753 6.230177 7.061228 2.442185 3.780681 2.789750 1.409829 0.000000 4.165275 4.849655 3.143710 8.971678 2.553904 1.525208 5.244669 4.279106 5.250032 6.563208 7.656122 0.000000 2.449355 4.813854 4.406326 3.726274 5.870062 6.438647 2.452890 3.866663 1.401441 2.805583 2.427820 6.551368 0.000000 3.704565 5.022428 5.172954 2.454643 6.620483 7.319246 2.826025 4.326696 2.414881 2.438404 1.409922 7.643475 1.393334 0.000000 1.466296 5.464644 3.831274 6.453607 5.016722 5.276869 3.655217 4.255890 2.435986 4.814041 5.071434 4.747425 2.898015 4.272366 0.000000 2.308375 5.833349 3.796677 7.633493 4.653799 4.805161 4.477929 4.648478 3.533958 5.768534 6.246990 3.966568 4.257779 5.599156 1.442975 0.000000 3.340778 6.375836 4.165802 8.678374 4.677436 4.718881 5.366876 5.261438 4.597568 6.698600 7.300920 3.634826 5.425540 6.742888 2.647871 1.204900 0.000000 4.462469 3.673957 2.109043 7.995386 1.112017 2.194670 4.535296 3.294721 5.041382 5.617974 6.870708 2.750208 6.403923 7.201873 5.252324 4.651433 4.452092 0.000000 4.757241 2.367266 2.125843 7.267528 1.118282 2.183611 4.076670 2.585280 4.985260 4.902315 6.284584 3.502186 6.346861 6.898002 5.916256 5.690636 5.774016 1.794197 0.000000 4.144036 3.347326 2.707812 7.828277 2.176583 1.109537 4.345644 3.198535 4.776397 5.437453 6.641830 2.170486 6.100133 6.917826 5.265504 5.052487 5.180687 3.104760 2.576391 0.000000 5.415467 4.246278 3.439685 9.107652 2.164927 1.108302 5.602256 4.247050 6.119446 6.672230 7.970759 2.168493 7.503850 8.326854 6.370840 5.823765 5.611351 2.599899 2.410650 1.765638 0.000000 1.984264 3.191234 1.024033 6.337565 2.141224 2.830552 2.666606 2.106789 2.695526 4.012291 5.021889 2.938164 4.041408 5.027583 2.913511 2.773043 3.192281 2.483912 3.028502 3.077661 3.867269 0.000000 4.511943 2.438979 3.929192 2.698387 4.951747 5.917587 2.148448 2.608512 3.399977 1.096244 2.183339 6.873814 3.901726 3.437391 5.760112 6.588323 7.422792 5.661774 4.675463 5.539900 6.634132 4.496040 0.000000 3.229894 4.783214 2.890024 8.377954 2.854137 2.182145 4.672683 3.985240 4.435324 6.047649 7.009510 1.097512 5.662043 6.838347 3.694179 2.958947 2.799728 3.112940 3.902406 2.523344 3.092188 2.376719 6.516983 0.000000 4.881806 5.627748 4.128992 9.752523 3.505694 2.174291 6.066436 5.140033 6.009633 7.369661 8.430087 1.096284 7.254807 8.372005 5.397981 4.622300 4.246626 3.764238 4.330773 2.518308 2.489415 3.926076 7.684005 1.764501 0.000000 4.718833 5.428416 3.542744 9.551827 2.809468 2.183002 5.826578 4.836450 5.822896 7.146575 8.247211 1.095219 7.118695 8.227716 5.109295 4.093430 3.480280 2.551638 3.769535 3.095052 2.555100 3.287265 7.439864 1.770086 1.767226 0.000000 2.722377 5.775782 5.095332 4.599674 6.531106 6.972033 3.438618 4.757310 2.170133 3.892091 3.410526 6.861900 1.086717 2.148295 2.634838 4.069281 5.270726 6.999140 7.130046 6.658521 8.067257 4.549804 4.988146 5.876763 7.494506 7.402384 0.000000 4.594918 6.085248 6.241783 2.689650 7.697705 8.374532 3.914774 5.415183 3.401944 3.427551 2.172637 8.637080 2.152093 1.088771 4.938155 6.319940 7.491105 8.256089 7.985557 7.956451 9.393204 6.043471 4.342334 7.786599 9.337743 9.216662 2.469160 0.000000 6.123070 5.946613 6.925119 1.011245 8.226359 9.044840 4.489267 5.751855 4.748339 3.299609 2.065553 9.685584 4.010864 2.634242 6.872000 8.145105 9.245302 8.880924 8.174864 8.548805 9.915182 7.087175 3.633446 9.032671 10.419495 10.305154 4.722627 2.473731 0.000000 6.093115 4.844226 6.226001 1.012585 7.361022 8.268867 3.999090 4.938592 4.740831 2.610455 2.065324 9.126585 4.482769 3.314318 7.099167 8.207510 9.202480 8.041910 7.114851 7.796404 9.022667 6.615082 2.440171 8.636413 9.893657 9.728521 5.426612 3.650550 1.666897 0.000000 2.127907 5.815842 4.303690 6.098017 5.590465 6.085123 3.787329 4.604833 2.552319 4.747816 4.803702 5.650244 2.648838 3.905221 1.110014 2.122058 3.229524 5.734319 6.418517 6.126050 7.170969 3.453235 5.733835 4.643200 6.386403 5.907013 2.303942 4.453644 6.486427 6.836504 0.000000 2.069255 6.103250 4.643828 6.793464 5.785151 5.819214 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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 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 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 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.13230 0.85937 0.94015 0.90564 1.08465 1.05484 1.30843 0.29981 0.24778 0.47701 1.13241 0.85929 0.96630 0.84248 1.28955 1.07474 1.05421 0.44394 0.21591 0.38215 1.15920 0.83109 0.82582 0.73056 0.95345 0.99419 1.15253 0.10976 0.16878 0.46166 1.15922 0.83113 0.82985 0.79323 0.93966 0.98405 1.18647 0.18263 0.19146 0.53918 1.17433 0.81428 0.73106 0.63230 0.83716 0.88693 0.90268 0.09573 0.16835 0.13113 1.17429 0.81428 0.72738 0.59711 0.89404 0.88556 0.88177 0.12365 0.11830 0.13568 1.17429 0.81380 0.75136 0.47099 0.92484 0.89964 0.80831 -0.07043 -0.10654 0.20705 1.17445 0.81394 0.78862 0.23920 0.87832 0.88806 0.75707 0.07514 0.07765 0.16536 1.17434 0.81385 0.76737 0.30770 0.77792 0.94031 0.85201 0.01409 -0.07631 0.17522 1.17430 0.81399 0.74535 0.57462 0.90942 0.93979 0.79275 0.15100 0.17724 0.24205 1.17440 0.81406 0.76616 0.32528 0.84609 0.92846 0.79835 -0.06438 -0.17371 0.16671 1.17422 0.81436 0.72579 0.67730 0.90716 0.89680 0.92009 0.20412 0.15019 0.21661 1.17428 0.81410 0.74761 0.50586 0.91775 0.92880 0.80979 0.00366 0.17064 0.27008 1.17430 0.81409 0.74551 0.53950 0.92951 0.90485 0.80945 0.16401 0.07105 0.24702 1.17433 0.81416 0.74667 0.65701 0.90089 0.74988 0.97887 0.10339 0.06368 0.19345 1.17450 0.81385 0.76035 0.23125 0.94458 0.81513 0.81429 -0.07406 0.17472 0.13318 1.17451 0.81399 0.74551 0.54186 0.98465 0.77001 0.82836 0.16864 0.21996 0.22873 0.51296 0.28738 0.50360 0.24770 0.51113 0.26215 0.51340 0.28956 0.48474 0.15917 0.50836 0.21794 0.51416 0.25312 0.51497 0.26501 0.51571 0.28687 0.52002 0.23769 0.51809 0.25146 0.50660 0.21131 0.50460 0.20618 0.50524 0.25493 0.50742 0.24917 0.51620 0.18787 -0.4410 4.2581 0.6742 4.3337 -73.6914 -99.5293 -105.0278 -0.1781 -7.7572 1.5039 19.0581 -6.7798 -12.2783 -0.1781 -7.7572 1.5039 -80.4260 48.0074 15.8616 -12.8192 -12.8918 17.4342 12.7941 -1.0490 7.6258 -8.3418 -3399.0091 -1950.8879 -264.3720 217.1483 -269.6978 35.7144 -11.8533 -59.1744 -39.1607 -912.3879 -812.5363 -357.3870 -23.1494 -24.9588 27.6950 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 216.15129999999988 AuxInfo=1/0/N:12,17,6,16,14,13,5,15,10,11,7,9,8,4,3,2,1/CRV:2.2,4.2,5.3,6.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:33OO1NNCCC3C3C3C3C3CC3C3CC2C2HHHHHHHHHHHHHHHH/rB:;;;s3;s5;;s2s3s7;s1s7;s7;s4s10;s6;s9;s11s13;s1;s15;s16;s5;s5;s6;s6;s3;s10;s12;s12;s12;s13;s14;s4;s4;s15;s15;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.267001 0.000000 2.673022 2.325424 0.000000 5.674291 5.002174 6.159999 0.000000 4.004262 2.833983 1.470047 7.401095 0.000000 4.722402 3.599195 2.521584 8.128284 1.549786 0.000000 2.439593 2.431014 2.477274 3.752469 3.857050 4.686807 0.000000 2.993875 1.277490 1.378675 4.915070 2.486987 3.390507 1.519666 0.000000 1.425771 3.764295 3.008431 4.249347 4.476921 5.255046 1.428504 2.634976 0.000000 3.725558 2.771803 3.719598 2.447106 4.960651 5.741178 1.411881 2.474194 2.437861 0.000000 4.277240 4.188924 4.951526 1.397337 6.281425 7.038163 2.482625 3.816900 2.852071 1.419261 0.000000 4.473225 4.706894 3.092610 8.673436 2.584887 1.543811 5.127586 4.152899 5.303011 6.331704 7.471912 0.000000 2.489189 4.889422 4.417154 3.741293 5.886726 6.628622 2.460778 3.901673 1.412878 2.803344 2.457597 6.599969 0.000000 3.772833 5.061108 5.213853 2.457589 6.655108 7.404158 2.847265 4.361206 2.453005 2.435322 1.421576 7.569264 1.409496 0.000000 1.475138 5.740701 4.047095 6.521035 5.252905 5.855491 3.778963 4.468747 2.479500 4.917271 5.152785 5.293248 2.868239 4.277651 0.000000 2.386636 6.399149 4.337295 7.898478 5.225959 5.693887 4.822472 5.138305 3.714188 6.101868 6.511746 4.872115 4.314764 5.722432 1.465412 0.000000 3.474122 7.166365 4.945418 9.086122 5.545661 5.878159 5.858457 5.951326 4.863181 7.193005 7.693284 4.874464 5.541008 6.946795 2.696429 1.231286 0.000000 4.210561 3.782858 2.099650 8.155870 1.107596 2.188147 4.528974 3.306986 4.924577 5.722053 6.979935 2.827592 6.321030 7.217226 5.277227 5.009177 5.142248 0.000000 4.739464 2.438228 2.085694 7.306505 1.103832 2.182124 4.070116 2.578205 4.956659 4.938279 6.326659 3.527047 6.325018 6.906164 6.080433 6.187680 6.567736 1.796083 0.000000 4.926647 3.183091 2.769149 7.602865 2.169706 1.106209 4.458775 3.203486 5.198688 5.322642 6.617893 2.187735 6.502139 7.114610 6.145735 6.198198 6.532792 3.089147 2.492375 0.000000 5.755735 4.293875 3.447629 9.053576 2.165945 1.108591 5.678864 4.291694 6.308801 6.674649 8.014668 2.184810 7.695782 8.447525 6.861659 6.586787 6.636624 2.517588 2.465216 1.778811 0.000000 1.835956 3.223914 1.026593 6.337489 2.179952 3.048698 2.593263 2.066906 2.589885 3.984428 5.021665 3.122097 3.974650 4.996536 3.094967 3.311822 3.958484 2.431122 2.997160 3.426913 4.016093 0.000000 4.571619 2.318656 3.938368 2.717390 4.944441 5.689025 2.133586 2.566134 3.410665 1.096667 2.200664 6.510213 3.899139 3.445531 5.867850 6.955760 7.982250 5.798014 4.698323 5.161939 6.513023 4.449364 0.000000 3.604304 4.529380 2.800653 7.953889 2.859875 2.198115 4.456533 3.762587 4.447124 5.690665 6.710712 1.105780 5.668644 6.681778 4.360964 4.066054 4.242643 3.202840 3.866932 2.549282 3.110008 2.590799 6.018220 0.000000 5.378594 5.455195 4.098481 9.355964 3.543981 2.199595 5.969206 5.023197 6.158413 7.091081 8.204901 1.105269 7.392753 8.320220 6.112839 5.655617 5.576889 3.837634 4.363959 2.537664 2.531540 4.160856 7.223076 1.785132 0.000000 4.673550 5.368998 3.470750 9.353108 2.852303 2.200557 5.678143 4.723760 5.706195 6.973557 8.093849 1.107388 7.007256 8.088539 5.321905 4.634458 4.396839 2.645733 3.845063 3.113611 2.550115 3.328570 7.212555 1.789090 1.787445 0.000000 2.757725 5.884849 5.118698 4.608785 6.566581 7.266747 3.460242 4.814303 2.188523 3.896875 3.435032 7.037198 1.093808 2.153829 2.531782 3.980212 5.200987 6.881769 7.115649 7.229201 8.341776 4.499436 4.992871 6.049358 7.809808 7.344222 0.000000 4.655356 6.129377 6.291529 2.710028 7.740345 8.471565 3.943784 5.457570 3.440167 3.436465 2.188329 8.572318 2.169402 1.096600 4.904522 6.369864 7.600631 8.277525 8.000490 8.171589 9.524673 6.021239 4.368228 7.644556 9.295974 9.078986 2.464135 0.000000 6.272645 6.000696 7.039396 1.015029 8.328373 9.049159 4.584398 5.843743 4.857639 3.371046 2.108809 9.511484 4.082821 2.682904 6.944844 8.373224 9.587778 9.051282 8.277859 8.533140 10.000355 7.129273 3.729369 8.734825 10.183332 10.176002 4.775647 2.505700 0.000000 6.237087 4.802812 6.309388 1.015303 7.419817 8.124215 4.066128 4.978202 4.838386 2.658626 2.103213 8.824888 4.557380 3.375951 7.226503 8.546680 9.700085 8.235411 7.186495 7.527371 8.975557 6.641564 2.497923 8.201404 9.479128 9.550759 5.498519 3.721243 1.744184 0.000000 2.122705 6.203190 4.657638 6.468784 5.901888 6.696013 4.112090 4.957159 2.769182 5.102699 5.155833 6.255828 2.815312 4.153769 1.109692 2.123023 3.247234 5.854513 6.631620 7.006867 7.676110 3.756032 6.098601 5.377221 7.132153 6.222035 2.288114 4.646636 6.800722 7.233922 0.000000 2.122154 6.167702 4.669955 6.439052 5.907766 6.309433 4.090175 4.937472 2.753170 5.075034 5.128040 5.643789 2.798992 4.131350 1.109691 2.122536 3.245863 6.065392 6.744769 6.459340 7.360486 3.786364 6.068559 4.607131 6.322462 5.805281 2.284598 4.626886 6.771786 7.202156 1.802252 0.000000 4.483961 7.930332 5.642727 10.130969 6.017294 6.233514 6.815043 6.763434 5.892878 8.177173 8.735496 5.121384 6.613069 8.017361 3.771524 2.306437 1.075154 5.483717 7.057603 6.988301 6.859759 4.715406 8.919568 4.662103 5.724880 4.461949 6.270626 8.675515 10.651007 10.720437 4.277986 4.275910 0.000000 0.5448853 0.3233538 0.2127301 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 196 196 197 197 197 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 9045 NPrTT= 46158 LenC2= 8139 LenP2D= 26364. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 4.04D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 196 196 196 196 196 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -763.523867896237 -763.509501930407 0.014365965830 -763.704329703440 -0.194827773033 -763.266060876072 0.438268827368 -763.824215933892 -0.558155057821 -763.858163948264 -0.033948014372 -763.860526107801 -0.002362159537 -763.860575080374 -0.000048972573 -763.860585966283 -0.000010885909 -763.860588722206 -0.000002755923 -763.860561867210 0.000026854996 -763.860561717285 0.000000149925 -763.860562106336 -0.000000389051 -763.860562185946 -0.000000079609 -763.860562206855 -0.000000020910 -763.860562207541 -0.000000000686 -763.860562207664 -0.000000000123 -763.860562207679 -0.000000000015 -763.860562207635 0.000000000044 -763.860562208 19 7.608109476948e+02 -4.127130253808e+03 1.429612954607e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522820. IVT= 143452 IEndB= 143452 NGot= 402653184 MDV= 192312977 LenX= 192312977 LenY= 192271732 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.73511342e-01 1.67528523e+00 2.65261379e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.011244898 0.000487066 -0.000029803 -0.018840880 -0.064431721 0.005938851 0.009810463 -0.006703047 0.001624649 0.009506708 0.000359345 0.009767193 -0.008042800 -0.007435495 -0.008022557 0.000225492 -0.007520271 0.003577347 -0.000289501 -0.002695243 0.000240561 0.023286483 0.054663653 -0.009441547 -0.003398763 -0.004507278 0.000682768 -0.007342036 -0.004030897 -0.000830935 -0.014800013 -0.005151211 -0.008837991 0.001023140 0.003795337 0.005396046 0.003294015 0.003140894 0.000961284 -0.006020813 0.000884652 -0.000507818 -0.008687657 0.001384196 0.011119587 -0.032349056 0.011613619 0.010363639 0.018623224 0.000264950 -0.006556995 0.000619199 -0.000365995 0.002948790 -0.000289309 0.010405429 0.001446393 -0.000754773 0.000141314 -0.002575923 0.000801121 -0.000075446 -0.001666824 -0.006984397 0.000256478 0.000726952 0.001451249 0.000172051 0.000347167 -0.002614582 0.003637528 0.000483561 0.003807945 0.000018191 0.005066096 0.004403247 0.000052890 -0.006668483 0.000848952 0.004955892 0.002136238 -0.004196730 0.002829368 0.000079076 -0.008811463 0.009174976 0.000514094 -0.000059301 -0.010321027 -0.004864891 0.001228392 0.000683818 0.001681758 0.001529053 0.006123437 -0.005106534 0.031778494 -0.001807453 -0.009991748 0.064431721 0.011514815 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -763.880929210441 -763.880940506240 -0.000011295799 -763.880940172221 0.000000334019 -763.880940560438 -0.000000388217 -763.880940576033 -0.000000015595 -763.880940578191 -0.000000002158 -763.880940578533 -0.000000000342 -763.880940578561 -0.000000000028 -763.880940578590 -0.000000000029 -763.880940579 9 7.600150770649e+02 -4.076347285070e+03 1.404785081435e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522820. IVT= 143452 IEndB= 143452 NGot= 402653184 MDV= 192312977 LenX= 192312977 LenY= 192271732 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.808068 -18.707960 -14.004875 -13.998977 -9.996860 -9.982436 -9.965932 -9.949222 -9.935340 -9.927172 -9.916058 -9.913928 -9.912733 -9.907555 -9.896069 -9.882867 -9.874165 -0.979212 -0.920610 -0.838488 -0.819401 -0.769737 -0.729441 -0.697918 -0.682363 -0.669805 -0.643931 -0.614905 -0.570250 -0.552177 -0.534024 -0.508691 -0.498089 -0.495390 -0.478522 -0.473686 -0.445321 -0.442683 -0.433147 -0.412192 -0.401124 -0.383536 -0.376705 -0.372647 -0.361622 -0.357676 -0.341152 -0.333556 -0.325420 -0.323414 -0.312097 -0.298165 -0.291132 -0.282174 -0.280924 -0.267030 -0.258271 -0.244354 -0.222082 -0.193566 -0.185156 -0.165283 -0.059131 -0.038333 -0.016670 -0.007603 0.033321 0.056571 0.064357 0.081053 0.085810 0.102054 0.103858 0.107958 0.115955 0.124222 0.125559 0.131288 0.143845 0.149046 0.156748 0.160445 0.168155 0.173075 0.174702 0.181059 0.192058 0.197106 0.204332 0.210085 0.215088 0.218353 0.226192 0.238960 0.240719 0.254351 0.267703 0.268865 0.272831 0.274868 0.285383 0.292843 0.295347 0.305523 0.311325 0.315913 0.323579 0.328484 0.334345 0.352699 0.357449 0.357590 0.364653 0.373137 0.374955 0.382833 0.392991 0.404529 0.413182 0.413520 0.419961 0.431062 0.441936 0.446295 0.452136 0.457198 0.466900 0.476630 0.486891 0.497763 0.513933 0.531739 0.538856 0.572475 0.578904 0.587977 0.619065 0.642237 0.647501 0.656381 0.664592 0.694188 0.723171 0.752064 0.784835 0.804307 0.818872 0.820557 0.835162 0.852363 0.863929 0.880950 0.906106 0.915928 0.920338 0.930491 0.947154 0.959733 0.975093 0.997160 1.014699 1.018565 1.052329 1.054267 1.071152 1.095602 1.100737 1.125849 1.140449 1.143388 1.161660 1.177991 1.194745 1.231922 1.245226 1.292480 1.311679 1.326371 1.352513 1.354234 1.402493 1.466210 1.492803 1.733951 1.800715 22.276503 22.370699 22.514369 22.523275 22.580139 22.587608 22.619091 22.621928 22.662366 22.686625 22.712007 22.739980 22.791798 31.496372 31.534715 41.548355 41.592200 29.116354 29.117947 22.047202 22.044737 15.959093 15.957143 15.956053 15.957172 15.951127 15.956107 15.953478 15.958969 15.954563 15.954869 15.953296 15.958691 15.957913 2.510803 2.430237 1.838974 2.108151 1.626548 1.731060 1.530297 1.544517 1.806388 1.777701 1.494610 1.484634 1.669874 1.484979 1.409484 1.348444 1.440344 1.439240 1.559471 1.099434 1.456758 1.355672 1.476868 1.279464 1.150626 1.221934 1.342306 1.252144 1.375505 1.381548 1.819835 1.448184 1.760169 1.519917 1.534007 1.340114 1.607404 1.155644 1.257617 1.195753 1.629482 1.325256 2.025006 2.338742 1.667683 1.596251 1.660374 1.718227 1.338557 1.966824 1.415130 1.610872 1.359507 1.311939 1.353565 1.349457 1.227350 1.346226 1.374606 1.611810 1.153794 1.240995 1.677425 1.160435 1.621138 1.408250 1.644858 1.574968 1.436214 1.072201 1.499116 1.166190 1.609068 1.220602 1.415483 1.405266 1.054379 2.199696 1.562661 1.435838 1.259431 1.461176 1.321294 1.355779 1.423075 1.563168 1.566593 1.319649 1.344102 1.333068 1.724227 1.408068 1.488756 1.732880 1.577346 1.937301 1.800305 1.653917 1.652202 1.951838 1.893478 2.208364 1.990794 2.144520 2.547753 2.145968 2.201560 1.686880 2.108109 2.088579 2.337813 2.682657 1.847084 1.717649 2.292705 1.659898 2.225216 1.739947 2.224426 3.078705 2.519047 2.332182 2.321504 2.259357 2.208936 2.294335 2.369895 2.449186 2.675911 3.218819 2.695658 2.740381 2.715183 2.708830 2.983117 3.085237 3.159079 2.861668 2.882076 2.891791 2.965541 3.002252 2.939912 2.869461 2.899525 2.592058 2.917121 2.588176 2.580726 2.665263 2.847625 2.783520 2.811080 2.808462 2.743902 2.748456 3.063379 2.861727 3.033397 2.813202 3.063537 3.002334 3.268289 3.389749 3.357330 3.518473 5.135153 5.376326 57.409358 57.378435 57.412494 57.409399 57.388248 57.393901 57.396725 57.398787 57.375161 57.398749 57.396633 57.436769 57.384900 80.071103 80.073509 105.841704 105.843890 7.600150770649D+02 PT4708.600S 2017-11-13T09:16:30.000+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 30 31 32 33 O O N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.309980 -0.260990 -0.387039 -0.636891 -0.373943 -0.352055 0.126702 0.142194 0.253496 -0.520529 0.418571 -0.686637 -0.342552 -0.399286 -0.382336 0.212205 -0.476214 0.199665 0.248705 0.226724 0.197036 0.356091 0.273697 0.232723 0.220012 0.197417 0.242287 0.230455 0.282087 0.289218 0.239827 0.243408 0.295934 0.00000 -9.98244 -9.96593 -9.94922 -9.93534 -9.92717 -9.91606 -9.91393 -9.91273 -9.90756 -9.89607 -9.88287 -9.87417 -0.97921 -0.92061 -0.83849 -0.81940 -0.76974 -0.72944 -0.69792 -0.68236 -0.66981 -0.64393 -0.61491 -0.57025 -0.55218 -0.53402 -0.50869 -0.49809 -0.49539 -0.47852 -0.47369 -0.44532 -0.44268 -0.43315 -0.41219 -0.40112 -0.38354 -0.37670 -0.37265 -0.36162 -0.35768 -0.34115 -0.33356 -0.32542 -0.32341 -0.31210 -0.29816 -0.29113 -0.28217 -0.28092 -0.26703 -0.25827 -0.24435 -0.22208 -0.19357 -0.18516 -0.16528 -0.05913 -0.03833 -0.01667 -0.00760 0.03332 0.05657 0.06436 0.08105 0.08581 0.10205 0.10386 0.10796 0.11595 0.12422 0.12556 0.13129 0.14384 0.14905 0.15675 0.16044 0.16815 0.17308 0.17470 0.18106 0.19206 0.19711 0.20433 0.21009 0.21509 0.21835 0.22619 0.23896 0.24072 0.25435 0.26770 0.26886 0.27283 0.27487 0.28538 0.29284 0.29535 0.30552 0.31133 0.31591 0.32358 0.32848 0.33434 0.35270 0.35745 0.35759 0.36465 0.37314 0.37496 0.38283 0.39299 0.40453 0.41318 0.41352 0.41996 0.43106 0.44194 0.44629 0.45214 0.45720 0.46690 0.47663 0.48689 0.49776 0.51393 0.53174 0.53886 0.57248 0.57890 0.58798 0.61906 0.64224 0.64750 0.65638 0.66459 0.69419 0.72317 0.75206 0.78484 0.80431 0.81887 0.82056 0.83516 0.85236 0.86393 0.88095 0.90611 0.91593 0.92034 0.93049 0.94715 0.95973 0.97509 0.99716 1.01470 1.01857 1.05233 1.05427 1.07115 1.09560 1.10074 1.12585 1.14045 1.14339 1.16166 1.17799 1.19474 1.23192 1.24523 1.29248 1.31168 1.32637 1.35251 1.35423 1.40249 1.46621 1.49280 1.73395 1.80071 22.27650 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1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.13232 0.85938 0.93854 0.91687 1.08145 1.02159 1.32742 0.33392 0.24568 0.48495 1.13250 0.85923 0.96857 0.86198 1.28252 1.04186 1.05716 0.45596 0.24188 0.40616 1.15917 0.83110 0.82477 0.72410 0.95720 1.00960 1.14466 0.09652 0.17855 0.46870 1.15901 0.83144 0.80879 0.75582 0.95275 0.97718 1.22867 0.20112 0.22589 0.56804 1.17432 0.81428 0.73297 0.62285 0.84538 0.88510 0.90332 0.10444 0.16213 0.12961 1.17432 0.81429 0.72775 0.60140 0.90070 0.87894 0.87049 0.14379 0.12334 0.11148 1.17432 0.81384 0.74777 0.50611 0.91734 0.88824 0.80612 -0.05812 -0.14455 0.23312 1.17452 0.81398 0.78639 0.24640 0.86791 0.87431 0.74945 0.08684 0.06868 0.17615 1.17439 0.81389 0.76380 0.34038 0.76153 0.92518 0.85470 0.00907 -0.13085 0.20721 1.17430 0.81401 0.74372 0.59506 0.89957 0.95051 0.78451 0.17824 0.17440 0.23989 1.17440 0.81409 0.76587 0.30462 0.84682 0.93134 0.79104 -0.07968 -0.27977 0.18065 1.17426 0.81441 0.72522 0.67992 0.90673 0.88667 0.90780 0.21569 0.16976 0.20554 1.17431 0.81413 0.74717 0.51369 0.90731 0.92983 0.80406 0.00494 0.14257 0.28213 1.17432 0.81412 0.74294 0.55879 0.91861 0.90305 0.80856 0.19661 0.07246 0.26320 1.17435 0.81421 0.74558 0.64330 0.90086 0.72638 0.99034 0.11597 0.05584 0.17703 1.17453 0.81389 0.75950 0.26693 0.93510 0.81507 0.79253 -0.07763 0.17091 0.17159 1.17456 0.81406 0.74576 0.56039 0.96955 0.76477 0.80750 0.14913 0.22652 0.23903 0.51461 0.28458 0.50954 0.24058 0.51231 0.25745 0.51326 0.29007 0.47783 0.14913 0.50550 0.21631 0.51022 0.26558 0.51121 0.27097 0.51072 0.28904 0.51789 0.24746 0.51511 0.26549 0.49631 0.20031 0.49440 0.19220 0.50709 0.25373 0.50695 0.25367 0.49719 0.22139 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 O O N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.342111 -0.307832 -0.394373 -0.708713 -0.374394 -0.346498 0.115821 0.155384 0.280682 -0.554212 0.550636 -0.685989 -0.320134 -0.452658 -0.343848 0.177575 -0.451257 0.200805 0.249887 0.230245 0.196676 0.373041 0.278199 0.224196 0.217822 0.200248 0.234643 0.219406 0.303375 0.313405 0.239178 0.239378 0.281420 0.00000 -4.35374003e-01 1.80562827e+00 1.96500989e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.1066 4.5894 0.4995 4.7473 -68.6996 -99.1635 -105.3341 0.4561 -4.3201 -1.1338 22.3662 -8.0978 -14.2684 0.4561 -4.3201 -1.1338 -106.1545 45.9565 26.0403 -6.0583 -1.4782 11.2192 3.9407 -6.9920 12.1367 -2.3193 -3063.5163 -2450.8775 -288.5540 252.1110 -126.4658 42.3946 16.4864 16.0848 33.3056 -887.9507 -789.4233 -456.8135 -2.0514 -21.1521 0.4529 0 -763.8809406 5.739E-9 1.238E-5 16.6286925,-6.0205018,-10.6081907,0.3390749,-3.2118989,-0.8429529 C01 [X(C13H16N2O2)] -0.435374 1.8056283 0.196501 @ 0.000036666 -0.000004943 -0.000000304 -0.000001798 -0.000016569 -0.000006576 -0.000013852 -0.000012424 -0.000035743 0.000003400 0.000000291 0.000010047 -0.000007117 0.000012127 -0.000005794 -0.000001145 -0.000002146 0.000013494 0.000006296 -0.000008416 -0.000008016 0.000020875 0.000040054 0.000033228 -0.000048613 -0.000033274 0.000001160 -0.000002737 0.000003371 -0.000011859 -0.000028958 -0.000014111 -0.000009488 -0.000003553 -0.000000786 -0.000008778 -0.000009322 0.000007418 0.000005523 0.000020362 0.000012563 -0.000000265 0.000011917 0.000032639 -0.000006730 -0.000006928 -0.000001468 0.000000744 0.000011511 0.000011113 0.000009057 -0.000000046 0.000000081 0.000001415 0.000003970 -0.000000978 -0.000000758 0.000001381 -0.000001622 -0.000002713 0.000002050 0.000002224 -0.000001244 0.000003498 -0.000002296 0.000012738 0.000002725 -0.000000067 0.000002510 0.000004699 -0.000001356 0.000003705 -0.000000590 0.000000199 0.000000879 0.000000829 -0.000000413 0.000002364 0.000001215 -0.000004527 0.000002929 -0.000003904 -0.000004872 0.000002806 0.000006073 -0.000005042 -0.000007969 0.000002302 0.000006668 -0.000003195 0.000000537 -0.000000122 0.000005619 -0.000002440 -0.000005292 0.000000893 -0.000009304 -0.000008026 0.000000320 216.15129999999988 AuxInfo=1/0/N:12,17,6,16,14,13,5,15,10,11,7,9,8,4,3,2,1/CRV:2.2,4.2,5.3,6.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:33OO1NNCCC3C3C3C3C3CC3C3CC2C2HHHHHHHHHHHHHHHH/rB:;;;s3;s5;;s2s3s7;s1s7;s7;s4s10;s6;s9;s11s13;s1;s15;s16;s5;s5;s6;s6;s3;s10;s12;s12;s12;s13;s14;s4;s4;s15;s15;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000207699 EM64L-G09RevD.01 13-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C13H16N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 216.15129999999988 0 1 AuxInfo=1/0/N:12,17,6,16,14,13,5,15,10,11,7,9,8,4,3,2,1/CRV:2.2,4.2,5.3,6.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:33OO1NNCCC3C3C3C3C3CC3C3CC2C2HHHHHHHHHHHHHHHH/rB:;;;s3;s5;;s2s3s7;s1s7;s7;s4s10;s6;s9;s11s13;s1;s15;s16;s5;s5;s6;s6;s3;s10;s12;s12;s12;s13;s14;s4;s4;s15;s15;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11853.inp" -scrdir="/scratch/" chk=000207699-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 000207699 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000121 0.000036 0.101929 0.029979 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.163178e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1147.6661770640 202 472 202 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 33 33 33 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 216.15129999999988 AuxInfo=1/0/N:12,17,6,16,14,13,5,15,10,11,7,9,8,4,3,2,1/CRV:2.2,4.2,5.3,6.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:33OO1NNCCC3C3C3C3C3CC3C3CC2C2HHHHHHHHHHHHHHHH/rB:;;;s3;s5;;s2s3s7;s1s7;s7;s4s10;s6;s9;s11s13;s1;s15;s16;s5;s5;s6;s6;s3;s10;s12;s12;s12;s13;s14;s4;s4;s15;s15;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.267001 0.000000 2.673022 2.325424 0.000000 5.674292 5.002174 6.159999 0.000000 4.004262 2.833983 1.470047 7.401095 0.000000 4.722402 3.599195 2.521585 8.128285 1.549786 0.000000 2.439593 2.431014 2.477274 3.752470 3.857050 4.686808 0.000000 2.993875 1.277491 1.378675 4.915070 2.486987 3.390507 1.519666 0.000000 1.425772 3.764295 3.008430 4.249347 4.476920 5.255046 1.428504 2.634975 0.000000 3.725559 2.771804 3.719598 2.447106 4.960652 5.741178 1.411881 2.474194 2.437861 0.000000 4.277240 4.188923 4.951526 1.397337 6.281424 7.038163 2.482624 3.816899 2.852071 1.419260 0.000000 4.473225 4.706894 3.092610 8.673436 2.584888 1.543811 5.127586 4.152900 5.303011 6.331705 7.471912 0.000000 2.489190 4.889422 4.417154 3.741293 5.886726 6.628622 2.460778 3.901673 1.412878 2.803343 2.457596 6.599970 0.000000 3.772833 5.061108 5.213853 2.457589 6.655108 7.404158 2.847265 4.361205 2.453004 2.435322 1.421576 7.569264 1.409496 0.000000 1.475137 5.740701 4.047095 6.521034 5.252904 5.855492 3.778962 4.468746 2.479500 4.917271 5.152784 5.293249 2.868239 4.277650 0.000000 2.386635 6.399150 4.337295 7.898478 5.225959 5.693887 4.822472 5.138305 3.714188 6.101868 6.511745 4.872115 4.314765 5.722432 1.465412 0.000000 3.474122 7.166365 4.945418 9.086122 5.545661 5.878160 5.858457 5.951326 4.863181 7.193005 7.693284 4.874464 5.541009 6.946795 2.696430 1.231286 0.000000 4.210561 3.782857 2.099650 8.155871 1.107596 2.188147 4.528974 3.306987 4.924577 5.722053 6.979935 2.827592 6.321031 7.217226 5.277227 5.009177 5.142249 0.000000 4.739464 2.438229 2.085694 7.306505 1.103832 2.182124 4.070116 2.578206 4.956659 4.938279 6.326659 3.527046 6.325018 6.906164 6.080433 6.187679 6.567736 1.796082 0.000000 4.926647 3.183091 2.769150 7.602865 2.169706 1.106209 4.458775 3.203486 5.198688 5.322643 6.617893 2.187736 6.502139 7.114610 6.145735 6.198198 6.532793 3.089147 2.492375 0.000000 5.755735 4.293874 3.447629 9.053576 2.165945 1.108591 5.678864 4.291695 6.308801 6.674650 8.014668 2.184810 7.695782 8.447524 6.861659 6.586787 6.636625 2.517587 2.465215 1.778811 0.000000 1.835955 3.223914 1.026593 6.337489 2.179952 3.048699 2.593263 2.066906 2.589885 3.984428 5.021664 3.122097 3.974650 4.996535 3.094966 3.311821 3.958485 2.431122 2.997160 3.426914 4.016093 0.000000 4.571619 2.318656 3.938368 2.717390 4.944441 5.689025 2.133586 2.566134 3.410665 1.096667 2.200664 6.510214 3.899138 3.445531 5.867849 6.955759 7.982251 5.798014 4.698323 5.161939 6.513023 4.449363 0.000000 3.604304 4.529380 2.800653 7.953890 2.859876 2.198115 4.456533 3.762587 4.447124 5.690665 6.710712 1.105780 5.668645 6.681778 4.360964 4.066054 4.242643 3.202841 3.866932 2.549283 3.110009 2.590800 6.018220 0.000000 5.378594 5.455195 4.098481 9.355964 3.543981 2.199595 5.969206 5.023198 6.158413 7.091081 8.204901 1.105269 7.392753 8.320220 6.112839 5.655617 5.576890 3.837634 4.363958 2.537664 2.531540 4.160856 7.223076 1.785132 0.000000 4.673550 5.368998 3.470750 9.353108 2.852303 2.200557 5.678143 4.723760 5.706195 6.973557 8.093849 1.107387 7.007257 8.088539 5.321905 4.634458 4.396839 2.645733 3.845063 3.113611 2.550115 3.328570 7.212555 1.789090 1.787445 0.000000 2.757725 5.884849 5.118697 4.608785 6.566580 7.266747 3.460241 4.814302 2.188523 3.896875 3.435032 7.037198 1.093808 2.153829 2.531782 3.980212 5.200987 6.881769 7.115649 7.229201 8.341775 4.499435 4.992870 6.049358 7.809807 7.344222 0.000000 4.655356 6.129377 6.291528 2.710027 7.740345 8.471565 3.943783 5.457569 3.440167 3.436464 2.188328 8.572318 2.169401 1.096599 4.904521 6.369864 7.600631 8.277525 8.000489 8.171588 9.524673 6.021238 4.368228 7.644556 9.295973 9.078986 2.464135 0.000000 6.272646 6.000696 7.039397 1.015029 8.328373 9.049160 4.584399 5.843743 4.857639 3.371046 2.108809 9.511485 4.082821 2.682904 6.944844 8.373224 9.587779 9.051282 8.277859 8.533140 10.000355 7.129273 3.729369 8.734826 10.183333 10.176002 4.775647 2.505701 0.000000 6.237087 4.802812 6.309387 1.015303 7.419817 8.124215 4.066128 4.978202 4.838386 2.658626 2.103213 8.824888 4.557380 3.375951 7.226502 8.546680 9.700084 8.235411 7.186495 7.527370 8.975557 6.641563 2.497923 8.201404 9.479128 9.550759 5.498519 3.721243 1.744183 0.000000 2.122706 6.203190 4.657638 6.468784 5.901888 6.696015 4.112090 4.957159 2.769183 5.102699 5.155833 6.255829 2.815312 4.153769 1.109692 2.123024 3.247234 5.854514 6.631620 7.006868 7.676110 3.756032 6.098601 5.377222 7.132154 6.222035 2.288113 4.646635 6.800722 7.233921 0.000000 2.122153 6.167702 4.669954 6.439052 5.907766 6.309433 4.090175 4.937472 2.753170 5.075034 5.128040 5.643789 2.798993 4.131350 1.109691 2.122536 3.245862 6.065392 6.744769 6.459340 7.360485 3.786364 6.068559 4.607130 6.322461 5.805280 2.284598 4.626886 6.771786 7.202156 1.802252 0.000000 4.483961 7.930332 5.642726 10.130969 6.017294 6.233515 6.815043 6.763434 5.892878 8.177173 8.735496 5.121384 6.613070 8.017361 3.771525 2.306437 1.075154 5.483718 7.057602 6.988301 6.859760 4.715406 8.919568 4.662103 5.724880 4.461949 6.270626 8.675515 10.651007 10.720437 4.277986 4.275910 0.000000 C13H16N2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 216.15129999999988 AuxInfo=1/0/N:12,17,6,16,14,13,5,15,10,11,7,9,8,4,3,2,1/CRV:2.2,4.2,5.3,6.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:33OO1NNCCC3C3C3C3C3CC3C3CC2C2HHHHHHHHHHHHHHHH/rB:;;;s3;s5;;s2s3s7;s1s7;s7;s4s10;s6;s9;s11s13;s1;s15;s16;s5;s5;s6;s6;s3;s10;s12;s12;s12;s13;s14;s4;s4;s15;s15;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5448853 0.3233538 0.2127301 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= 9045 NPrTT= 46158 LenC2= 8139 LenP2D= 26364. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 4.04D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 196 196 196 196 196 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -763.550244853947 -763.403968396935 0.146276457013 -763.676112068044 -0.272143671109 -763.743877120282 -0.067765052238 -763.861714539694 -0.117837419411 -763.878934771516 -0.017220231822 -763.880292196324 -0.001357424808 -763.880734457918 -0.000442261594 -763.880812402091 -0.000077944173 -763.880819009611 -0.000006607519 -763.880958611434 -0.000139601823 -763.880958721130 -0.000000109696 -763.880958978441 -0.000000257311 -763.880959209791 -0.000000231350 -763.880959296176 -0.000000086386 -763.880959299860 -0.000000003684 -763.880959300051 -0.000000000191 -763.880959300083 -0.000000000032 -763.880959300107 -0.000000000025 -763.880959300 19 7.600149502613e+02 -4.076347187111e+03 1.404785100486e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=214523156. IVT= 143788 IEndB= 143788 NGot= 402653184 MDV= 192312641 LenX= 192312641 LenY= 192271396 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= 20503 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 402652648 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=214389118. 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 8.68D-15 1.00D-09 XBig12= 4.63D+02 1.25D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 8.68D-15 1.00D-09 XBig12= 1.60D+02 2.47D+00. 99 vectors produced by pass 2 Test12= 8.68D-15 1.00D-09 XBig12= 1.13D+00 1.41D-01. 99 vectors produced by pass 3 Test12= 8.68D-15 1.00D-09 XBig12= 2.90D-04 3.02D-03. 66 vectors produced by pass 4 Test12= 8.68D-15 1.00D-09 XBig12= 2.74D-08 2.62D-05. 7 vectors produced by pass 5 Test12= 8.68D-15 1.00D-09 XBig12= 1.80D-12 1.68D-07. 2 vectors produced by pass 6 Test12= 8.68D-15 1.00D-09 XBig12= 8.17D-16 2.41D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 471 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 167.01 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 240.999 16.180 172.474 -10.967 4.537 87.568 426.893 46.122 334.162 -32.581 10.620 133.926 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1942.600S 2017-11-13T09:24:45.000+01:00 -18.80807 -18.70795 -14.00488 -13.99897 -9.99686 -9.98243 -9.96594 -9.94922 -9.93535 -9.92718 -9.91606 -9.91392 -9.91274 -9.90756 -9.89607 -9.88286 -9.87416 -0.97921 -0.92061 -0.83849 -0.81940 -0.76974 -0.72944 -0.69792 -0.68236 -0.66981 -0.64393 -0.61490 -0.57025 -0.55218 -0.53402 -0.50869 -0.49809 -0.49539 -0.47852 -0.47369 -0.44532 -0.44268 -0.43315 -0.41219 -0.40112 -0.38353 -0.37670 -0.37265 -0.36162 -0.35768 -0.34115 -0.33355 -0.32542 -0.32341 -0.31210 -0.29816 -0.29113 -0.28217 -0.28092 -0.26704 -0.25827 -0.24435 -0.22208 -0.19356 -0.18515 -0.16528 -0.05913 -0.03834 -0.01667 -0.00760 0.03332 0.05657 0.06436 0.08105 0.08581 0.10206 0.10386 0.10796 0.11595 0.12422 0.12556 0.13129 0.14385 0.14905 0.15676 0.16044 0.16816 0.17307 0.17470 0.18106 0.19206 0.19710 0.20434 0.21008 0.21509 0.21836 0.22620 0.23897 0.24072 0.25435 0.26770 0.26887 0.27283 0.27487 0.28539 0.29284 0.29535 0.30552 0.31132 0.31591 0.32357 0.32848 0.33435 0.35270 0.35745 0.35759 0.36464 0.37314 0.37496 0.38283 0.39300 0.40452 0.41319 0.41352 0.41995 0.43106 0.44192 0.44629 0.45213 0.45715 0.46690 0.47662 0.48689 0.49776 0.51394 0.53173 0.53886 0.57248 0.57890 0.58798 0.61906 0.64223 0.64751 0.65636 0.66459 0.69418 0.72317 0.75206 0.78483 0.80430 0.81888 0.82056 0.83517 0.85237 0.86393 0.88095 0.90611 0.91594 0.92034 0.93050 0.94715 0.95974 0.97510 0.99716 1.01469 1.01857 1.05234 1.05427 1.07115 1.09560 1.10074 1.12585 1.14045 1.14338 1.16165 1.17801 1.19476 1.23191 1.24523 1.29248 1.31168 1.32636 1.35251 1.35423 1.40249 1.46621 1.49281 1.73395 1.80072 22.27650 22.37070 22.51437 22.52328 22.58014 22.58761 22.61910 22.62193 22.66237 22.68662 22.71201 22.73997 22.79180 31.49637 31.53472 41.54835 41.59220 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 O O N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.342155 -0.307856 -0.394373 -0.708724 -0.374365 -0.346553 0.115760 0.155395 0.280691 -0.554154 0.550628 -0.686014 -0.320189 -0.452578 -0.343726 0.177416 -0.451149 0.200811 0.249863 0.230255 0.196685 0.373077 0.278166 0.224208 0.217830 0.200255 0.234658 0.219386 0.303382 0.313414 0.239175 0.239363 0.281416 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O N N C C C C C C C C C C C C C -0.342155 -0.307856 -0.021295 -0.091928 0.076309 0.080387 0.115760 0.155395 0.280691 -0.275988 0.550628 -0.043721 -0.085531 -0.233192 0.134812 0.177416 -0.169732 0.00000 -5.30514891e-01 1.77457900e+00 2.40872977e-01 2.40998918e+02 1.61799470e+01 1.72474336e+02 -1.09665450e+01 4.53700994e+00 8.75677940e+01 -4.0991 -0.0006 -0.0005 0.0003 2.1759 6.7063 17.4056 30.1799 46.3097 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.7590 30.1549 46.2651 62.5007 74.9547 90.4911 103.7998 128.9476 166.5703 180.9959 204.4790 240.4231 268.0253 278.1897 317.9692 326.0877 334.5021 360.2017 362.6176 366.4038 393.4399 427.1650 436.9005 489.9708 527.2476 564.2956 588.0203 639.1680 661.6470 688.2607 688.8118 729.7526 746.2710 757.9183 766.9860 782.6336 793.4299 865.1844 882.2569 905.6189 932.7415 936.5454 945.9282 990.1407 992.0063 999.5556 1038.1701 1058.1043 1095.7973 1115.1762 1141.9888 1170.4105 1185.9734 1202.7726 1250.9375 1255.2888 1263.6258 1284.3097 1329.5662 1337.3203 1349.7419 1357.8281 1391.0851 1391.9923 1435.6282 1450.1067 1463.9707 1468.3925 1478.9897 1487.4148 1491.4366 1530.4955 1580.8280 1590.3448 1635.0468 1647.9600 2158.2623 2951.4033 2971.4389 2983.8849 2992.2069 3004.1335 3040.4795 3067.2866 3074.7625 3075.6298 3126.0053 3133.5549 3162.2949 3425.6537 3448.5056 3571.6897 3712.6733 3.4627 5.3476 5.1829 4.6586 3.8399 2.6168 2.2341 4.3571 3.0106 4.4151 4.8602 1.3250 4.5112 3.8156 5.1017 2.7585 1.2448 3.1357 2.8153 1.2630 4.1536 4.3863 3.5143 2.5928 5.7472 3.6088 5.5266 1.2292 6.0535 1.2609 3.9536 1.1053 2.5020 4.9573 3.0631 2.3724 1.5516 2.1333 2.5110 1.4590 2.2889 1.4371 5.5025 1.8569 4.2251 1.5814 1.4597 2.6025 2.5135 2.4450 2.0465 1.4343 2.6038 1.0523 1.3084 2.1232 1.5894 1.2372 2.4244 1.3988 1.3829 1.2747 1.7341 2.4894 3.4779 1.1688 1.0761 1.1821 1.0534 1.1922 2.0286 1.8122 5.7647 6.3112 1.6058 2.5371 5.9980 1.0544 1.0362 1.0618 1.0638 1.1052 1.0978 1.0989 1.1004 1.1008 1.0889 1.0910 1.0937 1.1613 1.0804 1.0448 1.1042 0.0006 0.0029 0.0065 0.0107 0.0127 0.0126 0.0142 0.0427 0.0492 0.0852 0.1197 0.0451 0.1909 0.1740 0.3039 0.1728 0.0821 0.2397 0.2181 0.0999 0.3788 0.4716 0.3952 0.3667 0.9413 0.6771 1.1259 0.2959 1.5614 0.3519 1.1052 0.3468 0.8210 1.6778 1.0616 0.8562 0.5755 0.9408 1.1515 0.7050 1.1733 0.7427 2.9009 1.0726 2.4497 0.9309 0.9269 1.7167 1.7782 1.7915 1.5725 1.1576 2.1578 0.8970 1.2063 1.9712 1.4953 1.2023 2.5251 1.4739 1.4844 1.3847 1.9771 2.8420 4.2233 1.4481 1.3588 1.5017 1.3576 1.5541 2.6586 2.5011 8.4878 9.4047 2.5294 4.0596 16.4612 5.4117 5.3902 5.5701 5.6117 5.8765 5.9794 6.0912 6.1295 6.1354 6.2693 6.3115 6.4438 8.0295 7.5700 7.8533 8.9672 0.1745 0.0603 7.0980 2.8692 0.0896 1.6602 1.8920 0.2611 7.8328 0.2267 1.1420 0.9898 9.1262 0.6321 2.4536 50.7410 174.4638 2.3370 2.4526 110.0137 6.3543 3.1445 2.6689 5.5469 1.7799 16.4645 1.3693 68.8248 0.6390 57.0780 0.7240 102.5594 0.1758 6.7139 52.8248 7.8331 58.1917 12.0850 5.8087 5.5536 11.3574 20.9356 43.4377 8.9819 96.9328 1.3842 12.1000 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