Gaussian 09 GINC-KIMIK2075 CBGUSER 000264293 EM64L-G09RevD.01 27-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 214.1172999999999 0 1 AuxInfo=1/0/N:12,16,15,11,14,10,9,13,8,5,7,4,6,2,3,1/E:(14,15)/CRV:3.2,5.3,6.3,7.3,8.3,9.1,10.2,11.2,14.1,15.1/rA:25OO1O1NN2NN2N1C3C3CCC3C3C2CHHHHHHHHH/rB:;;;;s2s3;;;s4s5;s6s9;s4;s4;s1s7s10;s5s7;s8s11;s1;s11;s11;s12;s12;s12;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-724.inp" -scrdir="/scratch/" chk=000264293.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 000264293 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 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 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 (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 1 1 2 3 4 4 4 5 5 6 7 7 8 9 10 11 11 11 12 12 12 14 16 16 16 13 16 6 6 9 11 12 9 14 10 13 14 15 10 13 15 17 18 19 20 21 22 23 24 25 1.341 1.4682 1.2261 1.2169 1.3696 1.4885 1.4785 1.4034 1.3463 1.4473 1.3635 1.372 1.154 1.4357 1.4357 1.463 1.1212 1.13 1.1052 1.1144 1.1031 1.1054 1.0973 1.0945 1.094 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 9 9 11 9 2 2 3 13 4 4 5 6 6 9 4 4 4 15 15 17 4 4 4 19 19 20 1 1 7 5 5 7 1 1 1 23 23 24 1 4 4 4 5 6 6 6 7 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 16 16 16 16 16 16 16 11 12 12 14 3 10 10 14 5 10 10 9 13 13 15 17 18 17 18 18 19 20 21 20 21 21 7 10 10 7 22 22 23 24 25 24 25 25 117.7178 120.5662 123.7454 115.4164 119.0711 124.0279 117.848 118.1118 116.246 114.5014 126.4239 119.0631 125.9243 118.0574 115.8387 111.015 108.9874 110.6732 110.451 109.3078 106.3014 111.5248 110.7081 111.1056 108.0161 107.0512 108.2779 120.2579 116.3031 123.4098 125.2609 117.7036 117.0199 100.599 109.7773 109.875 112.3636 112.4671 111.2475 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A40 A41 8 8 15 15 11 11 24 24 -1 -2 180.2252 estimate D2E/DX2|estimate D2E/DX2 180.3109 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 16 16 13 13 13 11 11 12 12 9 9 9 12 12 12 9 9 9 11 11 11 14 14 9 9 2 2 3 3 14 14 13 13 4 4 5 5 6 6 9 9 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 13 13 16 16 16 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 9 9 14 14 10 10 10 10 13 13 14 14 10 10 10 10 13 13 13 13 7 10 23 24 25 5 10 5 10 15 17 18 15 17 18 19 20 21 19 20 21 4 10 7 22 9 13 9 13 1 10 5 22 6 13 6 13 1 7 1 7 -0.9546 177.146 179.9826 61.3862 -61.2629 6.3455 -174.9149 -167.3845 11.3551 -97.5795 140.5485 23.9904 76.65 -45.222 -161.7801 38.6791 -81.6213 158.0269 -135.3447 104.3548 -15.997 171.1429 -7.6968 -1.4067 -179.92 27.9252 -146.9836 -153.2961 31.7951 178.278 0.3179 5.1574 -176.3202 18.4965 -166.4951 -162.8156 12.1927 -11.3374 166.6972 173.2422 -8.7233 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 117 150 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 25 25 25 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= 6555 NPrTT= 34293 LenC2= 5999 LenP2D= 20334. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 1.70D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00267 0.00607 0.00767 0.00796 0.01082 0.01442 0.01664 0.01923 0.01968 0.02070 0.02176 0.02323 0.03240 0.04275 0.05260 0.06557 0.07178 0.07497 0.07725 0.08508 0.10068 0.10258 0.10681 0.15327 0.15947 0.15998 0.16003 0.16005 0.16025 0.16117 0.16123 0.16287 0.21273 0.23155 0.23639 0.23750 0.24805 0.24920 0.25067 0.25159 0.26375 0.28763 0.29326 0.30800 0.31592 0.32154 0.33090 0.33188 0.33312 0.33659 0.33989 0.34274 0.34327 0.34506 0.35213 0.36411 0.37044 0.38411 0.43717 0.46305 0.49180 0.52067 0.54034 0.54924 0.57517 0.69269 0.81721 0.93907 1.26609 RFO step: Lambda=-3.06479668D-07. 1 2 3 0.00179034 0.00000165 0.00000000 0.00000115 0.00000034 0.00000034 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 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 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 2.57941 2.80680 2.45944 2.43522 2.60906 2.79523 2.78669 2.61557 2.54618 2.76970 2.57215 2.57774 2.25375 2.71475 2.70273 2.79982 2.09112 2.08422 2.08412 2.08839 2.08352 2.06695 2.07587 2.08174 2.08259 2.04873 2.07379 2.17181 2.03541 2.06207 2.16509 2.03584 2.08215 2.02396 2.02286 2.18048 2.07935 2.14572 2.08492 2.04617 1.96692 1.90663 1.88771 1.89786 1.89549 1.90863 1.92837 1.95248 1.89382 1.89146 1.87770 1.91863 2.08507 2.06234 2.13424 2.21182 2.03722 2.03413 1.81019 1.92249 1.92549 1.94617 1.94754 1.91024 3.14798 3.13678 -0.00689 3.07653 3.14148 1.05681 -1.05397 0.19405 -2.98203 -2.87428 0.23283 -1.86509 2.30651 0.23057 1.20893 -0.90266 -2.97860 0.55634 -1.55259 2.61097 -2.51345 1.66080 -0.45882 3.01433 -0.09489 -0.01821 3.12912 0.82112 -2.19586 -2.33567 0.93053 3.05226 -0.02866 0.08107 -3.06624 0.29538 -2.96823 -2.88173 0.13784 -0.13348 2.94820 3.12569 -0.07582 0.00001 -0.00002 -0.00015 0.00002 -0.00003 -0.00004 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00004 -0.00019 -0.00001 -0.00007 0.00001 -0.00002 0.00002 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00004 0.00000 -0.00010 0.00011 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00001 -0.00004 -0.00003 -0.00003 0.00006 -0.00006 0.00001 -0.00003 0.00002 0.00004 0.00003 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00004 0.00003 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00005 -0.00003 -0.00005 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00002 0.00004 -0.00006 0.00005 -0.00001 -0.00002 0.00002 0.00001 -0.00002 -0.00001 0.00004 -0.00006 0.00002 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00002 0.00004 -0.00006 -0.00005 0.00000 0.00002 -0.00002 0.00008 0.00004 -0.00006 -0.00004 0.00002 -0.00008 -0.00003 0.00002 -0.00002 0.00006 0.00008 0.00005 0.00006 -0.00003 0.00004 -0.00001 -0.00002 -0.00003 -0.00001 0.00011 -0.00027 0.00015 0.00002 -0.00009 0.00005 0.00004 -0.00003 0.00021 -0.00013 -0.00008 -0.00015 0.00002 0.00008 -0.00006 0.00008 -0.00008 -0.00001 0.00002 0.00007 -0.00015 -0.00008 0.00011 -0.00003 0.00012 0.00003 -0.00012 0.00013 0.00000 0.00000 0.00008 -0.00008 0.00008 0.00002 0.00002 -0.00003 -0.00002 -0.00007 -0.00008 0.00048 -0.00004 0.00009 -0.00019 -0.00021 -0.00015 -0.00040 -0.00061 -0.00024 -0.00045 0.00050 0.00050 0.00042 0.00034 0.00034 0.00026 -0.00040 -0.00021 -0.00028 -0.00025 -0.00005 -0.00012 -0.00004 0.00016 -0.00028 -0.00011 0.00016 0.00064 0.00036 0.00085 -0.00006 -0.00021 0.00030 0.00013 0.00060 0.00012 0.00039 -0.00008 -0.00050 -0.00036 -0.00003 0.00011 0.00008 -0.00002 -0.00021 0.00006 -0.00006 -0.00017 0.00008 0.00002 -0.00006 0.00024 0.00000 0.00013 -0.00009 0.00003 -0.00026 0.00000 -0.00011 0.00003 -0.00003 0.00006 -0.00009 -0.00004 -0.00002 0.00001 0.00001 -0.00004 -0.00031 -0.00017 0.00047 -0.00002 0.00016 -0.00008 -0.00007 -0.00008 -0.00030 0.00047 -0.00018 0.00000 -0.00038 0.00030 -0.00022 0.00006 -0.00033 0.00006 0.00022 0.00021 0.00003 -0.00004 -0.00008 0.00009 0.00010 -0.00010 0.00018 -0.00006 -0.00015 0.00008 0.00006 -0.00015 -0.00005 0.00005 -0.00003 0.00008 0.00002 -0.00007 0.00052 -0.00024 0.00051 0.00002 -0.00134 -0.00143 -0.00136 -0.00130 -0.00179 -0.00115 -0.00164 0.00001 0.00003 -0.00007 -0.00015 -0.00013 -0.00022 0.00105 0.00095 0.00114 0.00122 0.00112 0.00131 0.00081 0.00126 -0.00206 0.00129 -0.00100 -0.00027 -0.00067 0.00006 -0.00063 -0.00013 0.00148 -0.00187 0.00119 0.00043 0.00069 -0.00007 -0.00072 -0.00121 -0.00001 -0.00050 0.00006 0.00002 -0.00027 0.00001 -0.00007 -0.00015 0.00006 0.00010 -0.00002 0.00018 -0.00004 0.00016 -0.00017 0.00000 -0.00024 -0.00002 -0.00005 0.00012 0.00001 0.00012 -0.00012 -0.00001 -0.00003 -0.00001 -0.00001 -0.00005 -0.00020 -0.00043 0.00061 0.00000 0.00007 -0.00003 -0.00004 -0.00011 -0.00009 0.00034 -0.00027 -0.00015 -0.00036 0.00038 -0.00028 0.00014 -0.00041 0.00005 0.00024 0.00028 -0.00012 -0.00011 0.00003 0.00005 0.00022 -0.00006 0.00006 0.00006 -0.00014 0.00008 0.00013 -0.00024 0.00003 0.00007 -0.00001 0.00005 0.00000 -0.00014 0.00043 0.00024 0.00047 0.00012 -0.00153 -0.00164 -0.00151 -0.00170 -0.00239 -0.00139 -0.00209 0.00051 0.00053 0.00036 0.00019 0.00021 0.00004 0.00065 0.00074 0.00087 0.00098 0.00106 0.00119 0.00078 0.00141 -0.00234 0.00119 -0.00085 0.00036 -0.00030 0.00091 -0.00070 -0.00034 0.00179 -0.00173 0.00179 0.00056 0.00108 -0.00015 -0.00121 -0.00157 -0.00004 -0.00039 2.57947 2.80682 2.45917 2.43524 2.60899 2.79508 2.78675 2.61566 2.54616 2.76987 2.57211 2.57790 2.25358 2.71475 2.70248 2.79980 2.09107 2.08434 2.08413 2.08851 2.08340 2.06695 2.07585 2.08173 2.08258 2.04868 2.07359 2.17138 2.03603 2.06207 2.16516 2.03581 2.08211 2.02386 2.02277 2.18081 2.07908 2.14557 2.08456 2.04655 1.96664 1.90677 1.88731 1.89791 1.89573 1.90891 1.92826 1.95237 1.89386 1.89151 1.87792 1.91857 2.08513 2.06240 2.13410 2.21190 2.03736 2.03389 1.81022 1.92257 1.92548 1.94622 1.94754 1.91011 3.14841 3.13701 -0.00642 3.07664 3.13995 1.05517 -1.05548 0.19236 -2.98442 -2.87567 0.23074 -1.86458 2.30704 0.23093 1.20912 -0.90245 -2.97856 0.55699 -1.55185 2.61184 -2.51248 1.66186 -0.45763 3.01511 -0.09347 -0.02055 3.13030 0.82028 -2.19550 -2.33597 0.93144 3.05156 -0.02901 0.08286 -3.06797 0.29717 -2.96767 -2.88065 0.13769 -0.13469 2.94663 3.12566 -0.07620 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000192 0.000035 0.006669 0.001790 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.131781e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 2 3 4 4 4 5 5 6 7 7 8 9 10 11 11 11 12 12 12 14 16 16 16 13 16 6 6 9 11 12 9 14 10 13 14 15 10 13 15 17 18 19 20 21 22 23 24 25 1.365 1.4853 1.3015 1.2887 1.3807 1.4792 1.4747 1.3841 1.3474 1.4657 1.3611 1.3641 1.1926 1.4366 1.4302 1.4816 1.1066 1.1029 1.1029 1.1051 1.1025 1.0938 1.0985 1.1016 1.1021 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 13 9 9 11 9 2 2 3 13 4 4 5 6 6 9 4 4 4 15 15 17 4 4 4 19 19 20 1 1 7 5 5 7 1 1 1 23 23 24 1 4 4 4 5 6 6 6 7 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 16 16 16 16 16 16 16 11 12 12 14 3 10 10 14 5 10 10 9 13 13 15 17 18 17 18 18 19 20 21 20 21 21 7 10 10 7 22 22 23 24 25 24 25 25 117.3836 118.8195 124.4356 116.6206 118.148 124.0504 116.6451 119.2983 115.9645 115.9012 124.932 119.1379 122.9408 119.4568 117.2367 112.6963 109.2416 108.1581 108.7393 108.6038 109.3564 110.4877 111.869 108.508 108.3725 107.5844 109.9296 119.4657 118.1633 122.283 126.728 116.7243 116.5469 103.7162 110.1508 110.3224 111.5074 111.5858 109.4487 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A40 8 15 11 24 -1 180.366 -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 16 16 13 13 13 11 11 12 12 9 9 9 12 12 12 9 9 9 11 11 11 14 14 9 9 2 2 3 3 14 14 13 13 4 4 5 5 6 6 9 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 13 13 16 16 16 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 9 9 14 14 10 10 10 10 13 13 14 14 10 10 10 10 13 13 13 7 10 23 24 25 5 10 5 10 15 17 18 15 17 18 19 20 21 19 20 21 4 10 7 22 9 13 9 13 1 10 5 22 6 13 6 13 1 7 1 -0.3947 176.2719 179.9936 60.5508 -60.3878 11.1185 -170.8576 -164.6839 13.34 -106.8615 132.1533 13.2108 69.2665 -51.7187 -170.6612 31.8761 -88.9567 149.5977 -144.0103 95.1569 -26.2887 172.7087 -5.4366 -1.0432 179.2851 47.0469 -125.8137 -133.8239 53.3155 174.8814 -1.6423 4.6452 -175.6825 16.924 -170.0669 -165.1112 7.8979 -7.6479 168.9192 179.089 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 0 214.1172999999999 AuxInfo=1/0/N:12,16,15,11,14,10,9,13,8,5,7,4,6,2,3,1/E:(14,15)/CRV:3.2,5.3,6.3,7.3,8.3,9.1,10.2,11.2,14.1,15.1/rA:25OO1O1NN2NN2N1C3C3CCC3C3C2CHHHHHHHHH/rB:;;;;s2s3;;;s4s5;s6s9;s4;s4;s1s7s10;s5s7;s8s11;s1;s11;s11;s12;s12;s12;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.875633 0.000000 2.430772 2.157297 0.000000 4.834980 3.021734 4.213105 0.000000 4.097678 4.214514 4.732781 2.332291 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0.98634 0.11218 0.13854 0.19269 0.49929 0.23246 0.48505 0.21154 0.50995 0.23911 0.49747 0.20041 0.51082 0.24881 0.50861 0.24130 0.51337 0.24457 0.51222 0.24055 0.51279 0.24346 0.2767 0.4041 -2.2444 2.2972 -87.8920 -102.7646 -94.0002 19.6716 6.0305 -3.5906 6.9936 -7.8790 0.8854 19.6716 6.0305 -3.5906 78.7998 21.2728 -50.1567 -8.6894 -26.9978 -59.2481 3.1040 -4.9857 -25.8605 29.8382 -3076.8878 -1266.7871 -397.2687 309.2227 269.5671 95.0445 100.5294 99.6423 106.2301 -813.4623 -660.9968 -265.0928 -1.7233 42.0584 54.2241 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 214.1172999999999 AuxInfo=1/0/N:12,16,15,11,14,10,9,13,8,5,7,4,6,2,3,1/E:(14,15)/CRV:3.2,5.3,6.3,7.3,8.3,9.1,10.2,11.2,14.1,15.1/rA:25OO1O1NN2NN2N1C3C3CCC3C3C2CHHHHHHHHH/rB:;;;;s2s3;;;s4s5;s6s9;s4;s4;s1s7s10;s5s7;s8s11;s1;s11;s11;s12;s12;s12;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.845640 0.000000 2.798282 2.287505 0.000000 4.885144 3.114122 4.056749 0.000000 4.135014 4.226305 4.771501 2.343379 0.000000 2.801060 1.301480 1.288665 3.045592 3.781840 0.000000 2.354485 4.614389 4.339044 4.189800 2.423714 3.757369 0.000000 7.797846 6.553071 7.079280 3.521122 4.422445 6.358327 6.552836 0.000000 3.690098 2.984489 3.587848 1.380654 1.384097 2.549864 2.819020 4.404633 0.000000 2.398226 2.356463 2.378519 2.498283 2.432249 1.465660 2.444928 5.653678 1.436585 0.000000 6.149536 4.392421 5.534842 1.479174 2.709974 4.488136 5.022288 2.674215 2.462332 3.819066 0.000000 5.316121 2.863170 3.662258 1.474654 3.728003 2.923861 5.201242 3.945932 2.526544 3.050076 2.513430 0.000000 1.364967 3.489490 2.996577 3.746756 2.771064 2.501079 1.361125 6.576225 2.447444 1.430221 4.899914 4.443175 0.000000 3.568665 4.819216 4.996199 3.572143 1.347380 4.171980 1.364082 5.560171 2.343224 2.722502 4.055954 4.840936 2.310661 0.000000 6.982012 5.534323 6.296673 2.464611 3.509807 5.440985 5.764428 1.192631 3.416075 4.735666 1.481603 3.111796 5.732911 4.760220 0.000000 1.485294 5.263397 4.201820 6.174235 5.000405 4.279507 2.720967 8.884702 4.882003 3.750163 7.326232 6.736526 2.436021 4.081824 8.114877 0.000000 6.844643 4.496138 5.972924 2.119266 3.633387 4.885838 5.890125 3.202961 3.247788 4.476305 1.106573 2.719561 5.662281 4.966825 2.114963 8.080674 0.000000 6.078757 4.786096 5.957174 2.102670 2.205303 4.835310 4.612572 3.203633 2.507097 3.919714 1.102923 3.425116 4.757789 3.472092 2.110501 7.103851 1.802768 0.000000 4.797187 2.862471 2.918126 2.128237 3.980425 2.523093 5.002590 4.450385 2.709788 2.803743 3.375587 1.102870 4.099844 4.886530 3.780087 6.223444 3.765418 4.193666 0.000000 5.533848 2.331182 3.655638 2.147087 4.325704 2.858786 5.673515 4.845288 3.069046 3.366981 3.089042 1.105130 4.795371 5.400897 3.938096 6.992079 2.952486 3.932937 1.790520 0.000000 6.324121 3.919644 4.627929 2.102962 4.359501 4.001387 6.056657 3.311983 3.351336 4.061389 2.559289 1.102550 5.408164 5.557397 2.691439 7.719573 2.634875 3.628925 1.779509 1.807648 0.000000 4.440151 5.859318 6.077384 4.423184 2.082614 5.259693 2.095409 5.910838 3.322535 3.815112 4.622366 5.774164 3.292382 1.093785 5.203215 4.677727 5.532921 3.852349 5.884207 6.360528 6.399918 0.000000 2.046109 5.614033 4.331851 6.929838 5.983075 4.659359 3.787158 9.740911 5.709089 4.443652 8.171026 7.319001 3.290683 5.143553 8.973538 1.098506 8.873693 8.028980 6.719783 7.487717 8.321771 5.772740 0.000000 2.132362 5.934136 4.714112 6.376139 5.031024 4.835235 2.692594 8.725716 5.076365 4.105951 7.455617 6.997552 2.742090 4.005683 8.071327 1.101610 8.315261 7.209731 6.435972 7.409741 7.896618 4.472764 1.818674 0.000000 2.134859 5.516227 4.878083 6.396665 4.985339 4.713299 2.697955 9.160928 5.056671 4.072154 7.425267 7.121111 2.743802 3.959557 8.322385 1.102060 8.139655 7.061346 6.758817 7.316906 8.125198 4.402937 1.819893 1.799040 0.000000 0.8873010 0.3662629 0.2836879 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= 173 173 173 173 173 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 6555 NPrTT= 34293 LenC2= 5981 LenP2D= 20221. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 1.85D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 173 173 173 173 173 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -808.192539564485 -808.293842208287 -0.101302643803 -808.383781391976 -0.089939183689 -807.290495016106 1.093286375871 -808.380744603093 -1.090249586987 -808.512749094227 -0.132004491134 -808.516017609253 -0.003268515026 -808.516701733581 -0.000684124328 -808.516794554959 -0.000092821378 -808.516821007271 -0.000026452312 -808.516823591904 -0.000002584633 -808.516826986159 -0.000003394255 -808.516826839317 0.000000146841 -808.516827036889 -0.000000197572 -808.516827232229 -0.000000195339 -808.516827280755 -0.000000048527 -808.516827282216 -0.000000001461 -808.516827282297 -0.000000000081 -808.516827282333 -0.000000000036 -808.516827282304 0.000000000029 -808.516827282 20 8.057161074965e+02 -4.092652982032e+03 1.376905509651e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889714. IVT= 115788 IEndB= 115788 NGot= 402653184 MDV= 275631051 LenX= 275631051 LenY= 275598926 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.08845834e-01 1.59001545e-01 -8.83014257e-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 8 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.010352696 0.002765082 -0.000151120 -0.056101148 -0.071757790 -0.045128841 0.076529641 -0.022068450 0.062562076 -0.009931252 -0.008411866 0.003115984 -0.002658057 -0.003251414 0.003648277 -0.018042751 0.064088923 -0.011025546 -0.000225698 0.002552470 0.000015977 -0.038208370 0.049420251 0.061515650 0.001122165 0.012307184 -0.011635064 -0.006014476 0.021840537 -0.005336727 0.004336721 -0.003104955 -0.021673245 -0.000982152 -0.009851615 -0.000987824 -0.016417675 0.004228817 -0.005344398 0.003742755 -0.005773785 0.003615698 0.031533401 -0.043809798 -0.057285536 0.005356031 -0.006224242 0.003856415 0.005267873 0.005722330 0.005524796 0.001967316 -0.007289231 0.015320429 0.000613108 0.001291181 -0.001724043 -0.001526500 0.006385412 0.004699161 -0.000730146 0.005801036 -0.001846137 0.000646221 -0.007435559 0.002785566 0.005627762 0.004519832 -0.001018560 0.001280613 0.004870234 0.000602026 0.002461922 0.003185417 -0.004105011 0.076529641 0.023638995 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -808.543178217321 -808.543208699689 -0.000030482369 -808.543196591343 0.000012108346 -808.543209009142 -0.000012417799 -808.543209447314 -0.000000438171 -808.543209536947 -0.000000089634 -808.543209546255 -0.000000009307 -808.543209546473 -0.000000000219 -808.543209546612 -0.000000000139 -808.543209546596 0.000000000016 -808.543209547 10 8.050241923037e+02 -4.066237507341e+03 1.364057655155e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889714. IVT= 115788 IEndB= 115788 NGot= 402653184 MDV= 275631051 LenX= 275631051 LenY= 275598926 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= 15931 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 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 -18.831352 -18.808766 -18.807396 -14.220647 -14.083084 -14.036248 -14.033396 -14.030632 -10.042794 -10.034232 -9.999266 -9.998941 -9.991648 -9.968504 -9.965018 -9.956234 -1.116015 -1.021229 -0.960101 -0.951949 -0.912382 -0.856304 -0.836998 -0.791545 -0.724167 -0.700121 -0.686703 -0.648330 -0.596607 -0.583590 -0.538766 -0.526165 -0.504017 -0.492269 -0.482417 -0.472272 -0.461140 -0.445826 -0.442304 -0.425889 -0.420338 -0.418717 -0.398987 -0.397400 -0.379117 -0.349077 -0.325566 -0.322565 -0.319463 -0.316155 -0.310892 -0.290887 -0.273388 -0.260203 -0.256403 -0.247010 -0.240965 -0.227626 -0.141345 -0.085598 -0.077343 -0.045840 -0.027183 0.016327 0.033879 0.049435 0.062932 0.069445 0.083136 0.087216 0.101162 0.106117 0.126215 0.131292 0.137895 0.139644 0.152347 0.160045 0.162746 0.171971 0.180908 0.193104 0.195308 0.206169 0.212092 0.217144 0.236905 0.246969 0.252976 0.256640 0.266725 0.269466 0.278017 0.287797 0.298548 0.309534 0.312829 0.316509 0.322453 0.323185 0.346976 0.367725 0.378432 0.385602 0.402379 0.409094 0.434057 0.434984 0.459018 0.469515 0.478297 0.501420 0.504069 0.520135 0.529389 0.551003 0.561312 0.592835 0.605197 0.610710 0.622367 0.646402 0.648601 0.671473 0.680183 0.709772 0.726259 0.731401 0.759617 0.765479 0.774258 0.786779 0.799177 0.805878 0.824219 0.853797 0.867503 0.891243 0.897736 0.931957 0.945635 0.981103 1.021655 1.041507 1.044132 1.063260 1.079488 1.099525 1.111142 1.147823 1.158296 1.201645 1.208113 1.271519 1.294100 1.359956 1.383668 1.409690 1.513793 1.608931 1.693382 1.773983 22.276278 22.420743 22.440788 22.498671 22.523545 22.547650 22.583250 22.672645 31.320916 31.449932 31.474035 31.494454 31.528898 41.461046 41.506581 41.541693 29.115638 29.116626 29.116887 22.047423 22.046571 22.047825 22.045006 22.045006 15.955673 15.956707 15.957565 15.955887 15.953021 15.949625 15.958261 15.956876 2.480878 2.487596 2.662231 2.024048 1.926660 2.230181 2.171265 1.906992 1.628292 1.793107 1.798552 1.732453 2.031463 1.781982 1.621514 1.560211 1.620107 2.223522 1.677946 1.621118 1.585069 2.021811 1.527385 1.493625 1.233776 1.424578 1.355112 1.203122 1.239340 1.406609 1.860409 2.069000 1.565853 1.623760 1.487954 2.052785 2.481656 2.164309 2.340876 2.130533 1.953781 2.086041 2.646847 1.916016 2.040353 1.873309 1.746465 2.287436 2.403391 1.571698 2.726870 1.971346 1.487814 1.524654 1.489809 1.371692 1.430191 1.201140 1.842178 1.930841 1.972797 1.792345 1.148304 1.782392 1.500357 2.092856 2.473263 1.249033 1.986979 1.677459 1.625663 1.708464 1.519010 1.605620 1.664271 1.930418 1.948549 2.123575 2.111283 1.870244 1.919150 1.410700 1.584450 1.582236 1.665987 2.166688 1.939004 2.942916 2.212958 2.240443 1.702203 1.593682 1.615120 1.951514 2.719302 2.705314 2.390861 2.703331 2.875125 2.413478 2.346421 2.295151 2.118366 2.344906 2.217473 2.144301 2.388790 2.270492 2.277894 2.346682 2.347303 2.379825 2.673892 2.624323 2.427775 2.625384 2.835917 2.704859 2.577828 3.109490 2.898486 3.177687 2.467410 2.875670 3.007361 2.753210 2.762461 2.511986 2.702416 2.745947 2.645116 2.777913 2.753208 2.866273 2.869822 2.929146 3.090516 2.938112 3.793527 3.769153 3.981271 3.888730 4.192418 4.990270 5.279445 5.432151 57.408524 57.412072 57.402103 57.390521 57.392386 57.401020 57.390023 57.392687 80.066489 80.066819 80.064101 80.072802 80.071506 105.850130 105.843062 105.839119 8.050241923037D+02 PT2776.100S 2018-02-27T04:38:34.000+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 O O O N N N N N C C C C C C C C H H H H H H H H H -0.211469 -0.213756 -0.144384 -0.105037 -0.108324 0.038075 -0.076656 0.031407 0.276440 0.032790 -0.427826 -0.656531 0.180171 -0.342844 -0.120254 -0.500024 0.268250 0.303409 0.250937 0.302123 0.240372 0.250089 0.242062 0.247230 0.243750 0.00000 -14.03625 -14.03340 -14.03063 -10.04279 -10.03423 -9.99927 -9.99894 -9.99165 -9.96850 -9.96502 -9.95623 -1.11601 -1.02123 -0.96010 -0.95195 -0.91238 -0.85630 -0.83700 -0.79155 -0.72417 -0.70012 -0.68670 -0.64833 -0.59661 -0.58359 -0.53877 -0.52616 -0.50402 -0.49227 -0.48242 -0.47227 -0.46114 -0.44583 -0.44230 -0.42589 -0.42034 -0.41872 -0.39899 -0.39740 -0.37912 -0.34908 -0.32557 -0.32257 -0.31946 -0.31615 -0.31089 -0.29089 -0.27339 -0.26020 -0.25640 -0.24701 -0.24096 -0.22763 -0.14135 -0.08560 -0.07734 -0.04584 -0.02718 0.01633 0.03388 0.04943 0.06293 0.06945 0.08314 0.08722 0.10116 0.10612 0.12621 0.13129 0.13790 0.13964 0.15235 0.16005 0.16275 0.17197 0.18091 0.19310 0.19531 0.20617 0.21209 0.21714 0.23690 0.24697 0.25298 0.25664 0.26672 0.26947 0.27802 0.28780 0.29855 0.30953 0.31283 0.31651 0.32245 0.32318 0.34698 0.36773 0.37843 0.38560 0.40238 0.40909 0.43406 0.43498 0.45902 0.46952 0.47830 0.50142 0.50407 0.52013 0.52939 0.55100 0.56131 0.59284 0.60520 0.61071 0.62237 0.64640 0.64860 0.67147 0.68018 0.70977 0.72626 0.73140 0.75962 0.76548 0.77426 0.78678 0.79918 0.80588 0.82422 0.85380 0.86750 0.89124 0.89774 0.93196 0.94564 0.98110 1.02166 1.04151 1.04413 1.06326 1.07949 1.09953 1.11114 1.14782 1.15830 1.20165 1.20811 1.27152 1.29410 1.35996 1.38367 1.40969 1.51379 1.60893 1.69338 1.77398 22.27628 22.42074 22.44079 22.49867 22.52355 22.54765 22.58325 22.67265 31.32092 31.44993 31.47403 31.49445 31.52890 41.46105 41.50658 41.54169 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 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0.47071 0.84487 0.92955 0.78553 0.21051 0.15301 0.18270 1.17466 0.81385 0.78977 0.31169 0.83636 0.81199 0.85504 0.18171 0.18987 0.15822 1.17438 0.81427 0.75487 0.68106 0.76446 0.88219 0.97713 0.11486 0.14266 0.19267 0.50496 0.22249 0.49414 0.19615 0.51055 0.22908 0.50432 0.21209 0.51050 0.24354 0.51408 0.23091 0.51221 0.24440 0.50945 0.24218 0.50960 0.24608 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 O O O N N N N N C C C C C C C C H H H H H H H H H -0.232399 -0.216413 -0.168889 -0.130833 -0.105766 0.014097 -0.066183 0.003096 0.286140 0.085178 -0.403434 -0.642962 0.189290 -0.352478 -0.123159 -0.498556 0.272554 0.309714 0.260367 0.283590 0.245959 0.255008 0.243388 0.248368 0.244322 0.00000 4.15795812e-01 3.57142606e-01 -9.54488930e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.0568 0.9078 -2.4261 2.7976 -90.7786 -101.5755 -95.2817 19.3304 5.5656 -2.9920 5.1000 -5.6969 0.5969 19.3304 5.5656 -2.9920 133.8664 26.9102 -57.5288 -8.8787 -25.7892 -67.5168 1.9823 1.0176 -24.7145 25.5891 -3356.6797 -1228.8535 -416.7040 297.7221 305.5735 62.2315 118.2413 96.5879 130.8481 -814.2156 -694.1923 -267.6737 4.3437 35.5526 45.8321 0 -808.5432095 6.688E-9 5.994E-5 3.7917026,-4.2354886,0.443786,14.3716787,4.1378651,-2.224472 C01 [X(C8H9N5O3)] 0.4157958 0.3571426 -0.9544889 @ 0.000034896 -0.000028067 -0.000016835 0.000046854 0.000100920 0.000095448 -0.000002339 -0.000006133 0.000026296 -0.000117068 0.000067240 -0.000010866 0.000007461 0.000044374 0.000068399 -0.000033576 -0.000085910 -0.000133988 0.000042320 0.000019796 0.000045505 0.000096238 -0.000084950 -0.000145713 -0.000038256 -0.000142678 -0.000047241 0.000025051 0.000141408 0.000033202 -0.000011973 -0.000000340 -0.000047284 0.000048488 -0.000005304 0.000047436 -0.000040845 -0.000035537 0.000055675 -0.000030953 -0.000090084 -0.000175801 -0.000074308 0.000075037 0.000183901 -0.000004333 0.000004086 0.000015324 0.000007258 0.000009157 0.000020008 0.000036610 0.000010490 -0.000008793 0.000007024 0.000005917 -0.000010444 0.000000300 -0.000017141 -0.000019448 0.000015245 -0.000006982 -0.000019500 0.000006762 0.000023450 0.000053911 -0.000013281 -0.000002588 0.000001762 -0.000006805 0.000004740 -0.000009348 -0.000000770 -0.000000902 -0.000001608 214.1172999999999 AuxInfo=1/0/N:12,16,15,11,14,10,9,13,8,5,7,4,6,2,3,1/E:(14,15)/CRV:3.2,5.3,6.3,7.3,8.3,9.1,10.2,11.2,14.1,15.1/rA:25OO1O1NN2NN2N1C3C3CCC3C3C2CHHHHHHHHH/rB:;;;;s2s3;;;s4s5;s6s9;s4;s4;s1s7s10;s5s7;s8s11;s1;s11;s11;s12;s12;s12;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000264293 EM64L-G09RevD.01 27-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C8H9N5O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 214.1172999999999 0 1 AuxInfo=1/0/N:12,16,15,11,14,10,9,13,8,5,7,4,6,2,3,1/E:(14,15)/CRV:3.2,5.3,6.3,7.3,8.3,9.1,10.2,11.2,14.1,15.1/rA:25OO1O1NN2NN2N1C3C3CCC3C3C2CHHHHHHHHH/rB:;;;;s2s3;;;s4s5;s6s9;s4;s4;s1s7s10;s5s7;s8s11;s1;s11;s11;s12;s12;s12;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31244.inp" -scrdir="/scratch/" chk=000264293-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 000264293 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 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 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 (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| 0.000250 0.000069 0.031083 0.008709 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.928602e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1088.6124816578 178 420 178 58 58 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 25 25 25 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 0 214.1172999999999 AuxInfo=1/0/N:12,16,15,11,14,10,9,13,8,5,7,4,6,2,3,1/E:(14,15)/CRV:3.2,5.3,6.3,7.3,8.3,9.1,10.2,11.2,14.1,15.1/rA:25OO1O1NN2NN2N1C3C3CCC3C3C2CHHHHHHHHH/rB:;;;;s2s3;;;s4s5;s6s9;s4;s4;s1s7s10;s5s7;s8s11;s1;s11;s11;s12;s12;s12;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.845640 0.000000 2.798283 2.287505 0.000000 4.885144 3.114122 4.056749 0.000000 4.135014 4.226304 4.771501 2.343379 0.000000 2.801060 1.301480 1.288665 3.045592 3.781840 0.000000 2.354484 4.614389 4.339045 4.189800 2.423715 3.757369 0.000000 7.797845 6.553071 7.079280 3.521122 4.422444 6.358326 6.552836 0.000000 3.690097 2.984488 3.587847 1.380654 1.384098 2.549863 2.819020 4.404633 0.000000 2.398226 2.356464 2.378520 2.498283 2.432249 1.465660 2.444928 5.653678 1.436584 0.000000 6.149535 4.392421 5.534842 1.479173 2.709974 4.488135 5.022288 2.674214 2.462332 3.819066 0.000000 5.316121 2.863170 3.662258 1.474654 3.728003 2.923861 5.201242 3.945932 2.526543 3.050077 2.513430 0.000000 1.364967 3.489491 2.996578 3.746757 2.771064 2.501079 1.361125 6.576225 2.447444 1.430221 4.899914 4.443176 0.000000 3.568664 4.819216 4.996199 3.572144 1.347381 4.171980 1.364082 5.560170 2.343225 2.722501 4.055954 4.840936 2.310660 0.000000 6.982012 5.534323 6.296674 2.464611 3.509807 5.440986 5.764428 1.192631 3.416075 4.735667 1.481603 3.111796 5.732912 4.760220 0.000000 1.485294 5.263397 4.201821 6.174235 5.000405 4.279507 2.720967 8.884702 4.882003 3.750162 7.326232 6.736526 2.436021 4.081824 8.114878 0.000000 6.844642 4.496137 5.972923 2.119265 3.633386 4.885838 5.890124 3.202961 3.247787 4.476305 1.106573 2.719560 5.662281 4.966825 2.114963 8.080674 0.000000 6.078757 4.786096 5.957174 2.102670 2.205303 4.835309 4.612573 3.203632 2.507098 3.919714 1.102923 3.425115 4.757789 3.472093 2.110500 7.103852 1.802767 0.000000 4.797187 2.862471 2.918126 2.128237 3.980424 2.523093 5.002590 4.450385 2.709787 2.803743 3.375586 1.102870 4.099845 4.886530 3.780087 6.223444 3.765418 4.193665 0.000000 5.533848 2.331182 3.655638 2.147088 4.325704 2.858786 5.673515 4.845288 3.069046 3.366981 3.089043 1.105131 4.795372 5.400897 3.938097 6.992079 2.952486 3.932936 1.790520 0.000000 6.324121 3.919644 4.627929 2.102962 4.359500 4.001387 6.056658 3.311983 3.351335 4.061389 2.559288 1.102550 5.408165 5.557397 2.691439 7.719574 2.634875 3.628924 1.779509 1.807648 0.000000 4.440151 5.859318 6.077384 4.423184 2.082614 5.259693 2.095409 5.910838 3.322535 3.815112 4.622366 5.774164 3.292382 1.093785 5.203215 4.677727 5.532921 3.852349 5.884207 6.360528 6.399919 0.000000 2.046109 5.614033 4.331852 6.929838 5.983075 4.659359 3.787158 9.740911 5.709089 4.443652 8.171025 7.319001 3.290682 5.143552 8.973539 1.098505 8.873692 8.028980 6.719783 7.487717 8.321771 5.772740 0.000000 2.132362 5.934136 4.714112 6.376140 5.031024 4.835235 2.692594 8.725716 5.076366 4.105951 7.455617 6.997552 2.742090 4.005683 8.071328 1.101610 8.315261 7.209732 6.435972 7.409741 7.896619 4.472764 1.818673 0.000000 2.134859 5.516227 4.878084 6.396666 4.985339 4.713299 2.697956 9.160928 5.056671 4.072153 7.425267 7.121111 2.743802 3.959557 8.322385 1.102060 8.139655 7.061346 6.758817 7.316906 8.125198 4.402937 1.819893 1.799040 0.000000 C8H9N5O3 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 0 214.1172999999999 AuxInfo=1/0/N:12,16,15,11,14,10,9,13,8,5,7,4,6,2,3,1/E:(14,15)/CRV:3.2,5.3,6.3,7.3,8.3,9.1,10.2,11.2,14.1,15.1/rA:25OO1O1NN2NN2N1C3C3CCC3C3C2CHHHHHHHHH/rB:;;;;s2s3;;;s4s5;s6s9;s4;s4;s1s7s10;s5s7;s8s11;s1;s11;s11;s12;s12;s12;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.8873011 0.3662629 0.2836879 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= 6555 NPrTT= 34293 LenC2= 5981 LenP2D= 20221. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 1.85D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 173 173 173 173 173 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -808.200900527363 -808.303119667616 -0.102219140253 -808.453874784861 -0.150755117245 -807.442704122914 1.011170661947 -808.420359865371 -0.977655742457 -808.500023181338 -0.079663315967 -808.469081797973 0.030941383365 -808.525737702617 -0.056655904644 -808.542731539219 -0.016993836601 -808.543112907885 -0.000381368667 -808.543138551515 -0.000025643630 -808.543152264292 -0.000013712777 -808.543196535450 -0.000044271158 -808.543193840224 0.000002695226 -808.543196828727 -0.000002988503 -808.543196861239 -0.000000032512 -808.543196916358 -0.000000055119 -808.543196922674 -0.000000006316 -808.543196922851 -0.000000000178 -808.543196922905 -0.000000000053 -808.543196922931 -0.000000000026 -808.543196923 21 8.050242874061e+02 -4.066237680486e+03 1.364057714500e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=129890006. IVT= 116080 IEndB= 116080 NGot= 939524096 MDV= 812501671 LenX= 812501671 LenY= 812469546 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= 15931 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 939523664 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=129781531. 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 8.92D-15 1.28D-09 XBig12= 4.42D+02 9.59D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 8.92D-15 1.28D-09 XBig12= 3.76D+02 5.73D+00. 75 vectors produced by pass 2 Test12= 8.92D-15 1.28D-09 XBig12= 1.52D+00 1.58D-01. 75 vectors produced by pass 3 Test12= 8.92D-15 1.28D-09 XBig12= 1.42D-03 5.28D-03. 63 vectors produced by pass 4 Test12= 8.92D-15 1.28D-09 XBig12= 2.77D-07 5.07D-05. 15 vectors produced by pass 5 Test12= 8.92D-15 1.28D-09 XBig12= 2.38D-11 4.88D-07. 3 vectors produced by pass 6 Test12= 8.92D-15 1.28D-09 XBig12= 3.68D-15 7.11D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 381 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 138.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 188.045 3.164 140.402 -5.183 1.296 87.676 355.190 -2.409 293.888 -44.653 0.089 209.823 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1284.700S 2018-02-27T04:44:03.000+01:00 -18.83135 -18.80876 -18.80739 -14.22064 -14.08309 -14.03624 -14.03341 -14.03064 -10.04280 -10.03423 -9.99926 -9.99895 -9.99165 -9.96849 -9.96502 -9.95623 -1.11601 -1.02123 -0.96010 -0.95195 -0.91239 -0.85630 -0.83700 -0.79155 -0.72417 -0.70012 -0.68670 -0.64833 -0.59661 -0.58359 -0.53877 -0.52616 -0.50401 -0.49227 -0.48242 -0.47227 -0.46114 -0.44582 -0.44230 -0.42589 -0.42034 -0.41872 -0.39899 -0.39740 -0.37911 -0.34908 -0.32556 -0.32257 -0.31946 -0.31615 -0.31089 -0.29089 -0.27338 -0.26020 -0.25640 -0.24701 -0.24097 -0.22763 -0.14134 -0.08560 -0.07734 -0.04583 -0.02717 0.01633 0.03388 0.04944 0.06293 0.06945 0.08314 0.08723 0.10117 0.10611 0.12621 0.13128 0.13789 0.13964 0.15234 0.16005 0.16275 0.17198 0.18092 0.19311 0.19531 0.20615 0.21209 0.21712 0.23691 0.24695 0.25299 0.25664 0.26673 0.26947 0.27801 0.28780 0.29856 0.30956 0.31283 0.31645 0.32246 0.32322 0.34700 0.36771 0.37843 0.38561 0.40242 0.40906 0.43407 0.43499 0.45902 0.46949 0.47831 0.50144 0.50409 0.52015 0.52939 0.55101 0.56132 0.59286 0.60521 0.61071 0.62237 0.64642 0.64860 0.67150 0.68019 0.70979 0.72629 0.73142 0.75962 0.76550 0.77426 0.78679 0.79917 0.80587 0.82422 0.85380 0.86749 0.89127 0.89775 0.93197 0.94564 0.98112 1.02165 1.04151 1.04415 1.06325 1.07949 1.09951 1.11115 1.14782 1.15829 1.20165 1.20808 1.27151 1.29412 1.35995 1.38366 1.40967 1.51381 1.60893 1.69340 1.77401 22.27628 22.42075 22.44079 22.49867 22.52355 22.54765 22.58325 22.67265 31.32092 31.44993 31.47404 31.49445 31.52889 41.46105 41.50658 41.54170 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 O O O N N N N N C C C C C C C C H H H H H H H H H -0.232420 -0.216454 -0.168916 -0.130776 -0.105679 0.014147 -0.066228 0.003042 0.285944 0.085220 -0.403415 -0.642901 0.189311 -0.352454 -0.123086 -0.498544 0.272543 0.309712 0.260351 0.283567 0.245945 0.255018 0.243388 0.248370 0.244314 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O O N N N N N C C C C C C C C -0.232420 -0.216454 -0.168916 -0.130776 -0.105679 0.014147 -0.066228 0.003042 0.285944 0.085220 0.178840 0.146963 0.189311 -0.097436 -0.123086 0.237527 0.00000 -4.61212999e-01 -6.19004367e-01 -7.84990141e-01 1.88045363e+02 3.16448791e+00 1.40401945e+02 -5.18296455e+00 1.29578191e+00 8.76763670e+01 -6.9350 -3.3696 0.0009 0.0010 0.0011 8.5198 28.7821 45.4213 51.9172 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 28.7596 45.3905 51.9095 98.8908 107.4344 124.9685 136.8067 165.7174 180.1860 213.4785 226.1891 237.2039 284.2589 300.1798 321.5109 338.4417 350.5612 407.2851 424.0826 469.8063 530.8049 574.7409 610.5655 630.6633 656.9649 689.4944 730.0444 776.6126 812.1218 838.9266 906.9478 928.3207 946.6364 992.0068 1031.6441 1060.3829 1111.3304 1113.0871 1130.0861 1140.5437 1194.3861 1234.8304 1241.0233 1271.2575 1298.4048 1341.2301 1348.0358 1357.2195 1393.0000 1414.3752 1433.3369 1438.8717 1451.2626 1458.7222 1469.5646 1477.9624 1482.2301 1502.3994 1556.0603 2199.4158 2987.0342 3001.2216 3013.6487 3076.1808 3081.5885 3102.5840 3121.7598 3157.7949 3168.2169 7.4606 7.2860 5.6725 7.6381 1.9731 4.5010 1.5553 4.8782 6.4399 5.7603 5.0867 1.1938 4.0055 4.9224 4.7473 7.2054 2.6381 3.5412 6.1678 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