Gaussian 09 GINC-KIMIK2029 CBGUSER 000097610 EM64L-G09RevD.01 23-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 182.15649999999994 0 1 AuxInfo=1/0/N:12,13,14,15,10,11,6,9,7,8,4,2,5,3,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:28NC3C3C3C3C3C3C3C3C3C3CCC3C3HHHHHHHHHHHHH/rB:;s1s2;s2;s1s4;s2;s6;s7;s3s8;s4;s5;s7;s8;s10;s11s14;s1;s6;s9;s10;s11;s12;s12;s12;s13;s13;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28174.inp" -scrdir="/scratch/" chk=000097610.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000097610 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 1 2 2 2 3 4 4 5 6 6 7 7 8 8 9 10 10 11 11 12 12 12 13 13 13 14 14 15 3 5 16 3 4 6 9 5 10 11 7 17 8 12 9 13 18 14 19 15 20 21 22 23 24 25 26 15 27 28 1.3749 1.3749 1.0108 1.3951 1.4311 1.4107 1.3995 1.395 1.4108 1.3995 1.3996 1.0867 1.3928 1.4951 1.3974 1.4954 1.0855 1.3994 1.0864 1.3976 1.0849 1.0947 1.0948 1.0957 1.0957 1.0949 1.0948 1.3928 1.0867 1.0869 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 5 3 3 4 1 1 2 2 2 5 1 1 4 2 2 7 6 6 8 7 7 9 3 3 8 4 4 14 5 5 15 7 7 7 21 21 22 8 8 8 24 24 25 10 10 15 11 11 14 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 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 13 13 13 14 14 14 15 15 15 5 16 16 4 6 6 2 9 9 5 10 10 4 11 11 7 17 17 8 12 12 9 13 13 8 18 18 14 19 19 15 20 20 21 22 23 22 23 23 24 25 26 25 26 26 15 27 27 14 28 28 110.8302 124.5809 124.5889 107.3641 118.5657 134.0702 107.2187 130.0417 122.7396 107.3698 134.0763 118.5539 107.2171 130.0311 122.7518 119.3524 119.7693 120.8783 120.728 118.5409 120.7311 120.9776 120.6105 118.4119 117.6367 120.5786 121.7847 119.3616 120.7809 119.8575 117.6282 121.4357 120.9361 110.6488 110.6474 111.7464 109.4984 107.0729 107.0913 111.7387 110.6473 110.6455 107.0872 107.0864 109.5006 120.7325 119.5401 119.7275 120.972 119.4305 119.5974 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 5 5 16 16 3 3 16 16 4 4 6 6 3 3 6 6 3 3 4 4 1 1 2 2 2 2 10 10 2 2 5 5 1 1 4 4 2 2 17 17 6 6 12 12 6 6 6 8 8 8 7 7 13 13 7 7 7 9 9 9 4 4 19 19 5 5 20 20 10 10 27 27 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 14 14 14 14 3 3 3 3 5 5 5 5 3 3 3 3 4 4 4 4 6 6 6 6 9 9 9 9 5 5 5 5 10 10 10 10 11 11 11 11 7 7 7 7 8 8 8 8 12 12 12 12 12 12 9 9 9 9 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 2 9 2 9 4 11 4 11 1 9 1 9 5 10 5 10 7 17 7 17 8 18 8 18 1 11 1 11 14 19 14 19 15 20 15 20 8 12 8 12 9 13 9 13 21 22 23 21 22 23 3 18 3 18 24 25 26 24 25 26 15 27 15 27 14 28 14 28 11 28 11 28 -0.0237 179.9708 179.9937 -0.0117 0.0276 -179.9846 -179.9898 -0.0021 0.0104 -179.9847 -179.9996 0.0054 0.0061 179.9843 -179.9818 -0.0036 -0.0192 179.983 179.9676 -0.0302 -179.9713 0.0008 0.0226 179.9947 -0.0202 179.9909 179.9976 0.0088 -179.9755 0.0198 0.0008 179.9962 -179.9998 0.0094 -0.0137 179.9955 0.0048 179.9474 -179.9974 -0.0547 0.0243 -179.9882 -179.9171 0.0704 119.3429 -119.1111 0.127 -60.7145 60.8315 -179.9304 -0.0372 179.991 179.975 0.0032 -179.9964 -60.7685 60.778 -0.0085 119.2194 -119.2341 -0.005 -179.9995 179.9996 0.0052 0.0092 -179.9905 -180.0 0.0004 -0.0001 179.9996 179.9943 -0.006 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 163 168 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 28 28 28 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= 6786 NPrTT= 34807 LenC2= 6279 LenP2D= 21446. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 3.15D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Using GEDIIS/GDIIS optimizer. local minimum Step number 3 out of a maximum of 163 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00826 0.00831 0.01601 0.01633 0.01874 0.01938 0.01973 0.02015 0.02019 0.02023 0.02041 0.02046 0.02080 0.02095 0.02099 0.02108 0.02109 0.02133 0.02141 0.02151 0.02158 0.06666 0.07157 0.07167 0.07197 0.14909 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16057 0.16269 0.21967 0.22373 0.22752 0.24015 0.24531 0.24634 0.24821 0.25000 0.25000 0.26001 0.32534 0.32913 0.34137 0.34169 0.34258 0.34266 0.34271 0.34507 0.35147 0.35184 0.35241 0.35252 0.35363 0.35436 0.38155 0.38536 0.40360 0.41337 0.41687 0.43920 0.44247 0.45146 0.45374 0.45754 0.45847 0.46119 0.46328 0.48423 0.49284 0.49635 RFO step: Lambda=-7.85581733D-06. 1 2 3 0.00101535 0.00000112 0.00000000 0.00000101 0.00000062 0.00000062 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 2.65888 2.65639 1.92167 2.71131 2.75823 2.67257 2.66467 2.72140 2.67424 2.66717 2.67059 2.07153 2.71774 2.87355 2.67327 2.87243 2.07132 2.66781 2.07072 2.66893 2.07063 2.09268 2.09270 2.08597 2.08618 2.09207 2.09207 2.69027 2.07037 2.07122 1.91093 2.18635 2.18590 1.86773 2.07372 2.34174 1.89161 2.26810 2.12348 1.86487 2.33810 2.08022 1.88963 2.26354 2.13001 2.10143 2.09622 2.08554 2.09328 2.09238 2.09753 2.09948 2.09645 2.08726 2.07499 2.11396 2.09424 2.07894 2.10465 2.09959 2.05257 2.12199 2.10863 1.95206 1.95189 1.93688 1.86402 1.87745 1.87747 1.94237 1.94761 1.94758 1.87963 1.87963 1.86314 2.10893 2.08997 2.08429 2.11571 2.08268 2.08480 0.00004 3.14152 -3.14158 -0.00009 -0.00005 -3.14158 3.14156 0.00003 -0.00001 -3.14150 3.14155 0.00005 -0.00002 3.14155 -3.14157 0.00001 0.00003 3.14159 3.14157 -0.00006 -3.14156 0.00008 -0.00009 3.14156 0.00005 3.14158 -3.14153 0.00000 -3.14159 0.00003 -0.00001 -3.14158 3.14153 -0.00006 0.00001 -3.14158 -0.00006 3.14140 3.14156 -0.00016 0.00003 -3.14152 -3.14143 0.00021 2.09804 -2.09525 0.00135 -1.04368 1.04621 -3.14038 0.00004 3.14159 3.14159 -0.00005 -3.14154 -1.04132 1.04146 0.00010 2.10032 -2.10009 0.00001 -3.14158 3.14157 -0.00002 -0.00001 -3.14159 3.14158 0.00000 0.00000 3.14158 -3.14159 -0.00001 -0.00006 -0.00021 0.00008 -0.00024 -0.00031 -0.00021 -0.00059 0.00001 -0.00034 -0.00058 -0.00041 0.00011 0.00091 -0.00038 -0.00015 -0.00048 0.00001 -0.00022 0.00004 0.00002 -0.00003 0.00005 0.00005 -0.00024 -0.00028 0.00006 0.00006 -0.00016 -0.00010 -0.00011 -0.00029 0.00015 0.00014 -0.00008 0.00015 -0.00006 0.00025 -0.00015 -0.00011 -0.00003 -0.00009 0.00012 0.00015 -0.00008 -0.00007 0.00021 0.00014 -0.00035 -0.00037 0.00034 0.00003 -0.00014 -0.00006 0.00020 0.00026 0.00012 -0.00038 -0.00001 -0.00001 0.00002 -0.00001 0.00005 -0.00004 0.00004 0.00006 0.00006 -0.00020 0.00002 0.00001 0.00003 0.00004 0.00005 0.00005 0.00005 -0.00021 -0.00011 0.00018 -0.00007 0.00008 0.00002 -0.00010 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00009 -0.00010 0.00000 0.00009 -0.00010 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00011 -0.00011 0.00000 0.00011 -0.00011 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00038 0.00046 -0.00013 -0.00011 0.00055 -0.00080 -0.00047 -0.00009 -0.00056 -0.00025 -0.00041 0.00024 0.00064 -0.00068 -0.00054 -0.00061 0.00032 0.00008 0.00002 -0.00003 0.00012 0.00031 0.00031 0.00025 0.00020 0.00031 0.00032 -0.00018 0.00011 0.00011 0.00063 -0.00032 -0.00031 0.00034 -0.00037 0.00002 -0.00060 0.00039 0.00020 0.00010 0.00018 -0.00029 -0.00047 0.00043 0.00004 0.00049 0.00029 -0.00078 -0.00019 0.00067 -0.00048 -0.00038 -0.00028 0.00065 0.00023 0.00084 -0.00107 0.00042 -0.00052 0.00010 0.00022 0.00005 -0.00027 -0.00016 -0.00016 -0.00045 -0.00111 0.00098 0.00097 -0.00028 -0.00022 -0.00022 0.00101 0.00101 -0.00124 -0.00017 0.00071 -0.00054 -0.00023 0.00047 -0.00024 0.00002 0.00003 0.00000 0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00002 -0.00002 0.00001 0.00002 0.00002 0.00004 0.00004 -0.00003 0.00000 -0.00003 0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00005 -0.00001 0.00005 -0.00002 -0.00001 -0.00008 -0.00007 0.00077 -0.00088 -0.00006 0.00083 -0.00082 0.00000 0.00004 0.00001 0.00003 0.00000 0.00000 0.00094 -0.00093 0.00002 0.00096 -0.00092 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00028 -0.00064 0.00030 -0.00054 -0.00117 -0.00006 -0.00117 0.00023 -0.00050 -0.00124 -0.00065 0.00021 0.00200 -0.00079 0.00009 -0.00119 -0.00014 -0.00056 0.00013 0.00012 -0.00015 0.00000 0.00001 -0.00092 -0.00103 0.00003 0.00003 -0.00017 -0.00037 -0.00040 -0.00187 0.00099 0.00087 -0.00064 0.00066 -0.00001 0.00163 -0.00067 -0.00096 -0.00027 -0.00049 0.00075 0.00114 -0.00069 -0.00045 0.00075 0.00102 -0.00176 -0.00134 0.00100 0.00033 -0.00021 -0.00022 0.00043 0.00111 0.00061 -0.00171 -0.00031 0.00023 0.00008 -0.00019 0.00033 -0.00013 0.00017 0.00027 0.00122 -0.00177 0.00001 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0.00000 0.00002 2.65898 2.65621 1.92184 2.71066 2.75761 2.67171 2.66303 2.72154 2.67318 2.66568 2.66952 2.07198 2.72039 2.87208 2.67282 2.87063 2.07149 2.66733 2.07087 2.66903 2.07060 2.09299 2.09301 2.08530 2.08536 2.09241 2.09241 2.68992 2.07012 2.07094 1.90969 2.18703 2.18646 1.86743 2.07401 2.34175 1.89264 2.26783 2.12272 1.86471 2.33779 2.08069 1.89031 2.26328 2.12960 2.10267 2.09753 2.08299 2.09176 2.09405 2.09738 2.09889 2.09595 2.08834 2.07633 2.11540 2.09146 2.07906 2.10436 2.09977 2.05260 2.12236 2.10823 1.95207 1.95200 1.93765 1.86113 1.87844 1.87842 1.94306 1.94754 1.94754 1.88089 1.88088 1.86000 2.10835 2.09135 2.08349 2.11609 2.08306 2.08404 -0.00001 3.14157 3.14157 -0.00003 0.00002 -3.14159 -3.14156 0.00002 0.00000 -3.14159 3.14158 -0.00001 0.00002 -3.14158 -3.14156 0.00002 0.00000 -3.14156 3.14158 0.00002 -3.14158 0.00001 0.00001 -3.14159 -0.00003 3.14158 3.14157 0.00000 -3.14157 0.00000 0.00001 3.14159 -3.14158 0.00000 0.00000 3.14158 0.00000 3.14150 3.14157 -0.00012 0.00000 3.14156 -3.14150 0.00006 2.09953 -2.09738 0.00104 -1.04216 1.04412 -3.14065 0.00000 3.14159 -3.14156 0.00003 -3.14141 -1.03918 1.03954 0.00015 2.10238 -2.10208 -0.00001 3.14158 -3.14159 0.00000 0.00001 3.14159 -3.14158 0.00001 0.00000 -3.14158 -3.14159 0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000909 0.000162 0.004047 0.001016 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.507104e-06 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 1 1 1 2 2 2 3 4 4 5 6 6 7 7 8 8 9 10 10 11 11 12 12 12 13 13 13 14 14 15 3 5 16 3 4 6 9 5 10 11 7 17 8 12 9 13 18 14 19 15 20 21 22 23 24 25 26 15 27 28 1.407 1.4057 1.0169 1.4348 1.4596 1.4143 1.4101 1.4401 1.4151 1.4114 1.4132 1.0962 1.4382 1.5206 1.4146 1.52 1.0961 1.4117 1.0958 1.4123 1.0957 1.1074 1.1074 1.1038 1.104 1.1071 1.1071 1.4236 1.0956 1.096 -DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = -0.0006|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0006|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = 0.0009|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = -0.0005|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001 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 3 3 5 3 3 4 1 1 2 2 2 5 1 1 4 2 2 7 6 6 8 7 7 9 3 3 8 4 4 14 5 5 15 7 7 7 21 21 22 8 8 8 24 24 25 10 10 15 11 11 14 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 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 13 13 13 14 14 14 15 15 15 5 16 16 4 6 6 2 9 9 5 10 10 4 11 11 7 17 17 8 12 12 9 13 13 8 18 18 14 19 19 15 20 20 21 22 23 22 23 23 24 25 26 25 26 26 15 27 27 14 28 28 109.4884 125.2688 125.2428 107.0129 118.8155 134.1716 108.3811 129.9525 121.6664 106.8494 133.963 119.1876 108.2681 129.6913 122.0406 120.4029 120.1047 119.4924 119.936 119.8843 120.1797 120.2912 120.1176 119.5912 118.8881 121.1207 119.9912 119.1145 120.5876 120.2978 117.6034 121.5811 120.8155 111.8447 111.8352 110.975 106.8007 107.5701 107.571 111.2898 111.5898 111.5879 107.6951 107.695 106.7502 120.8326 119.7464 119.421 121.2213 119.3285 119.4502 -DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = -0.0004|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = -0.0004|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 5 5 16 16 3 3 16 16 4 4 6 6 3 3 6 6 3 3 4 4 1 1 2 2 2 2 10 10 2 2 5 5 1 1 4 4 2 2 17 17 6 6 12 12 6 6 6 8 8 8 7 7 13 13 7 7 7 9 9 9 4 4 19 19 5 5 20 20 10 10 27 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 14 14 14 3 3 3 3 5 5 5 5 3 3 3 3 4 4 4 4 6 6 6 6 9 9 9 9 5 5 5 5 10 10 10 10 11 11 11 11 7 7 7 7 8 8 8 8 12 12 12 12 12 12 9 9 9 9 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 2 9 2 9 4 11 4 11 1 9 1 9 5 10 5 10 7 17 7 17 8 18 8 18 1 11 1 11 14 19 14 19 15 20 15 20 8 12 8 12 9 13 9 13 21 22 23 21 22 23 3 18 3 18 24 25 26 24 25 26 15 27 15 27 14 28 14 28 11 28 11 0.002 179.9959 180.0009 -0.0053 -0.0029 -179.9994 -180.0018 0.0017 -0.0003 -179.9948 179.9974 0.0029 -0.0014 -180.0023 -179.9986 0.0005 0.0014 -180.0003 179.9984 -0.0034 -179.998 0.0047 -0.0049 -180.0021 0.0026 179.9995 180.0034 0.0002 -179.9998 0.0019 -0.0008 180.0009 -180.0033 -0.0034 0.0006 180.0005 -0.0037 179.9889 179.9981 -0.0093 0.0017 180.0044 -179.9909 0.0118 120.2087 -120.0492 0.0771 -59.7987 59.9434 -179.9303 0.0025 179.9998 -180.0001 -0.0029 -179.9967 -59.6632 59.6713 0.006 120.3394 -120.3261 0.0006 180.0006 -180.0011 -0.0011 -0.0008 180.0001 -180.0007 0.0002 0.0002 -180.0007 -179.9998 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 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 0 182.15649999999994 AuxInfo=1/0/N:12,13,14,15,10,11,6,9,7,8,4,2,5,3,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:28NC3C3C3C3C3C3C3C3C3C3CCC3C3HHHHHHHHHHHHH/rB:;s1s2;s2;s1s4;s2;s6;s7;s3s8;s4;s5;s7;s8;s10;s11s14;s1;s6;s9;s10;s11;s12;s12;s12;s13;s13;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.229844 0.000000 1.374926 1.395059 0.000000 2.229787 1.431104 2.277260 0.000000 1.374926 2.277310 2.263915 1.395017 0.000000 3.556384 1.410719 2.412138 2.616603 3.674364 0.000000 4.120419 2.425801 2.763831 3.823009 4.631459 1.399562 0.000000 3.720863 2.802946 2.392832 4.205583 4.612691 2.427116 1.392842 0.000000 2.514972 2.452908 1.399543 3.622002 3.632380 2.827194 2.428197 1.397357 0.000000 3.556290 2.616692 3.674372 1.410751 2.411982 3.393654 4.760586 5.403932 4.983444 0.000000 2.514844 3.622085 3.632318 2.452996 1.399523 4.983465 6.014447 6.003568 4.962758 2.827159 0.000000 5.612091 3.786418 4.258816 5.099052 6.048801 2.488661 1.495058 2.510664 3.799709 5.818246 7.408413 0.000000 4.994313 4.298344 3.759792 5.696335 6.019953 3.799262 2.509500 1.495442 2.485460 6.896969 7.391306 2.918308 0.000000 4.120323 3.823040 4.631420 2.425834 2.763724 4.760488 6.100832 6.621752 6.014400 1.399435 2.428276 7.208090 8.115593 0.000000 3.720923 4.205743 4.612786 2.803091 2.392909 5.403966 6.621873 6.869307 6.003704 2.427000 1.397592 7.892292 8.325003 1.392773 0.000000 1.010790 3.203623 2.118889 3.203598 2.118964 4.470776 4.857872 4.214183 2.859037 4.470708 2.858961 6.349619 5.300521 4.857837 4.214324 0.000000 4.396222 2.166414 3.398966 2.946885 4.226802 1.086695 2.168127 3.414685 3.913889 3.262680 5.399860 2.698579 4.676098 4.659796 5.551249 5.364400 0.000000 2.838779 3.430371 2.163982 4.436706 4.148179 3.912621 3.419955 2.174609 1.085525 5.838001 5.350952 4.683538 2.709271 6.741398 6.536975 2.791054 4.999304 0.000000 4.406727 2.963724 4.241912 2.176940 3.405179 3.281884 4.679155 5.569890 5.416629 1.086376 3.913423 5.497111 7.025568 2.156940 3.407360 5.373937 2.807410 6.373605 0.000000 2.852543 4.445809 4.160871 3.435722 2.172441 5.846619 6.752215 6.549844 5.365076 3.912077 1.084919 8.196864 7.846741 3.413889 2.165476 2.806869 6.364079 5.547453 4.998336 0.000000 6.111524 4.421711 4.760527 5.746132 6.630634 3.208868 2.141947 2.829457 4.149231 6.498550 7.994730 1.094725 2.889157 7.873777 8.523288 6.785858 3.449139 4.921924 6.194332 8.744631 0.000000 6.110301 4.420232 4.759510 5.744416 6.629149 3.207489 2.141950 2.830221 4.149003 6.496673 7.993182 1.094753 2.891709 7.871950 8.521591 6.784800 3.447343 4.922009 6.192367 8.743208 1.788002 0.000000 6.048707 3.987022 4.767279 5.121972 6.251480 2.578415 2.156293 3.425295 4.584076 5.582526 7.540918 1.095697 4.004300 6.980107 7.833046 6.885969 2.320343 5.554786 5.070585 8.423920 1.761614 1.761846 0.000000 5.018069 4.807369 3.970206 6.121518 6.203467 4.583248 3.424557 2.156531 2.574812 7.420507 7.512313 4.004373 1.095688 8.541327 8.578513 5.112291 5.548834 2.331744 7.684871 7.822368 3.944541 3.946672 5.083140 0.000000 5.642509 4.798026 4.392589 6.198826 6.607875 4.148995 2.828274 2.142382 3.205266 7.331010 7.980811 2.889435 1.094880 8.583032 8.861802 5.980966 4.913279 3.458625 7.378267 8.469954 3.032106 2.452375 3.945082 1.761895 0.000000 5.642153 4.797735 4.392362 6.198319 6.607269 4.148872 2.828278 2.142308 3.205284 7.330362 7.980050 2.890509 1.094812 8.582195 8.860918 5.980661 4.913217 3.458679 7.377690 8.469177 2.450948 3.036811 3.945241 1.761830 1.788200 0.000000 5.205452 4.746905 5.663196 3.410500 3.850451 5.521784 6.903237 7.546455 7.029881 2.153844 3.408156 7.889874 9.041352 1.086737 2.149862 5.940694 5.240032 7.794560 2.476080 4.306001 8.563963 8.562071 7.534405 9.525569 9.471464 9.470576 0.000000 4.642572 5.290227 5.637037 3.889941 3.382428 6.487811 7.708229 7.929903 7.014615 3.407108 2.151128 8.976438 9.373744 2.148589 1.086878 4.995288 6.602941 7.480592 4.296861 2.489436 9.603830 9.602145 8.897943 9.585671 9.917059 9.916076 2.468471 0.000000 1.6989119 0.3682998 0.3038554 -9.89424 -9.89389 -9.89344 -9.89313 -9.89303 -9.89063 -9.89021 -9.88753 -9.88282 -9.87930 -0.91112 -0.78001 -0.76826 -0.71955 -0.69413 -0.67426 -0.66397 -0.61934 -0.61763 -0.57297 -0.53812 -0.52901 -0.51607 -0.48448 -0.44935 -0.43992 -0.41969 -0.39790 -0.39438 -0.38534 -0.38134 -0.38066 -0.37743 -0.36040 -0.35459 -0.33637 -0.32851 -0.31499 -0.30698 -0.30557 -0.29342 -0.28846 -0.28019 -0.24268 -0.21779 -0.18603 -0.17282 -0.04934 -0.01920 0.00623 0.01718 0.06406 0.08671 0.10449 0.10921 0.11478 0.11976 0.12648 0.14100 0.14435 0.14681 0.15007 0.15064 0.15952 0.16808 0.17644 0.18899 0.19656 0.20598 0.21751 0.22498 0.23129 0.24133 0.24379 0.24795 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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 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.15902 0.83116 0.82188 0.71780 0.97906 0.99934 1.18452 0.11204 0.17631 0.46808 1.17420 0.81374 0.74940 0.41549 0.92501 0.92051 0.82621 -0.10357 -0.12037 0.22249 1.17426 0.81382 0.76322 0.27164 0.89368 0.91175 0.82492 -0.04738 -0.02118 0.19919 1.17421 0.81376 0.75043 0.40259 0.92243 0.92439 0.82189 -0.11875 -0.09856 0.22433 1.17426 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0.24912 0.51630 0.25231 0.51323 0.26036 0.51325 0.26027 0.52024 0.25337 0.52034 0.25224 0.8481 1.6322 0.0002 1.8393 -79.4212 -73.6500 -93.9931 -1.7977 0.0017 0.0010 2.9335 8.7048 -11.6383 -1.7977 0.0017 0.0010 -28.7230 22.9579 0.0109 -18.1821 4.4719 -0.0185 1.9839 1.5598 0.0078 -0.0094 -3664.9689 -784.1979 -116.1269 12.5654 0.0670 6.6660 0.0494 -0.0013 0.0008 -754.3685 -705.9831 -188.0516 0.0037 -0.0011 -3.9647 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 0 182.15649999999994 AuxInfo=1/0/N:12,13,14,15,10,11,6,9,7,8,4,2,5,3,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:28NC3C3C3C3C3C3C3C3C3C3CCC3C3HHHHHHHHHHHHH/rB:;s1s2;s2;s1s4;s2;s6;s7;s3s8;s4;s5;s7;s8;s10;s11s14;s1;s6;s9;s10;s11;s12;s12;s12;s13;s13;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.304650 0.000000 1.407021 1.434761 0.000000 2.306298 1.459593 2.326887 0.000000 1.405699 2.328702 2.296820 1.440103 0.000000 3.630643 1.414262 2.452492 2.647134 3.730778 0.000000 4.210326 2.453621 2.821257 3.877412 4.707915 1.413214 0.000000 3.788334 2.846755 2.432457 4.276338 4.684432 2.468605 1.438168 0.000000 2.552670 2.484160 1.410084 3.675503 3.677760 2.856943 2.474242 1.414632 0.000000 3.635364 2.645907 3.728890 1.415148 2.462569 3.427453 4.812121 5.478141 5.040498 0.000000 2.549950 3.680727 3.678184 2.494516 1.411408 5.047627 6.100387 6.087965 5.023156 2.879274 0.000000 5.728896 3.843810 4.341863 5.181999 6.155678 2.539858 1.520615 2.565028 3.864600 5.898837 7.524355 0.000000 5.085153 4.366762 3.825882 5.792929 6.118519 3.859343 2.563713 1.520025 2.536791 6.994708 7.503554 2.965316 0.000000 4.191601 3.862834 4.688100 2.437167 2.804440 4.805374 6.164693 6.704508 6.078274 1.411744 2.470998 7.300960 8.223581 0.000000 3.771844 4.258511 4.665352 2.829984 2.415374 5.463906 6.702361 6.957137 6.068433 2.465749 1.412337 8.003543 8.439917 1.423630 0.000000 1.016905 3.284819 2.160124 3.286963 2.158659 4.551800 4.957216 4.288071 2.910499 4.558180 2.905155 6.473048 5.398427 4.939730 4.275104 0.000000 4.485712 2.181063 3.452015 2.982786 4.297565 1.096206 2.173519 3.460344 3.953119 3.302092 5.477239 2.734899 4.735432 4.711763 5.623049 5.459514 0.000000 2.883527 3.480696 2.188014 4.512264 4.211770 3.953030 3.467873 2.180083 1.096093 5.916898 5.432687 4.743424 2.738577 6.829048 6.624412 2.851390 5.049193 0.000000 4.492966 2.987908 4.299352 2.186670 3.463849 3.310003 4.719573 5.640204 5.472065 1.095778 3.975005 5.565723 7.116225 2.180508 3.458517 5.467600 2.838484 6.448685 0.000000 2.886807 4.519584 4.216996 3.492695 2.193752 5.924480 6.853998 6.646011 5.438727 3.974994 1.095733 8.327105 7.971905 3.465798 2.186518 2.852150 6.454131 5.643046 5.070706 0.000000 6.247209 4.503463 4.862502 5.855097 6.760878 3.282996 2.189010 2.892926 4.229431 6.605983 8.135348 1.107400 2.931928 7.993866 8.660850 6.927144 3.510290 4.992014 6.289635 8.899017 0.000000 6.246788 4.502566 4.862199 5.853927 6.759998 3.281975 2.188896 2.893746 4.229857 6.604473 8.134352 1.107407 2.933938 7.992345 8.659553 6.926957 3.508785 4.992776 6.287928 8.898188 1.778094 0.000000 6.167388 4.039415 4.850528 5.197534 6.356734 2.627101 2.175417 3.483344 4.648984 5.656531 7.653813 1.103846 4.058804 7.066460 7.940194 7.010517 2.354697 5.618600 5.132899 8.550440 1.784049 1.784065 0.000000 5.101986 4.880978 4.033598 6.222945 6.301020 4.646852 3.485346 2.178933 2.627152 7.523339 7.625233 4.059720 1.103958 8.654169 8.695582 5.204520 5.614044 2.361565 7.781123 7.948419 3.996262 3.998140 5.145834 0.000000 5.758377 4.881996 4.481129 6.312170 6.728793 4.220077 2.886340 2.185060 3.278370 7.443572 8.115599 2.926366 1.107076 8.707663 8.997160 6.104699 4.979018 3.513258 7.480579 8.619006 3.050702 2.481970 3.991067 1.785301 0.000000 5.758257 4.881926 4.481045 6.312069 6.728678 4.220042 2.886364 2.185035 3.278270 7.443462 8.115465 2.926616 1.107074 8.707536 8.997023 6.104567 4.978996 3.513140 7.480487 8.618866 2.480232 3.053560 3.990695 1.785298 1.776985 0.000000 5.286243 4.796120 5.731152 3.431560 3.899884 5.577292 6.975274 7.640206 7.104122 2.174438 3.454225 7.990817 9.159194 1.095595 2.181603 6.030414 5.302059 7.891586 2.508157 4.359147 8.692290 8.690611 7.628900 9.647982 9.604897 9.604769 0.000000 4.698460 5.352591 5.698720 3.925880 3.412377 6.556542 7.798081 8.027375 7.089566 3.450991 2.170820 9.096397 9.498789 2.182288 1.096042 5.060720 6.682664 7.579229 4.353411 2.510555 9.750498 9.749171 9.013058 9.713376 10.062867 10.062720 2.500698 0.000000 1.6344840 0.3583974 0.2950365 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= 172 172 172 172 173 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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= 6786 NPrTT= 34807 LenC2= 6258 LenP2D= 21318. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 3.55D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 172 172 172 172 172 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -594.986171542431 -595.077587076852 -0.091415534421 -595.215134237143 -0.137547160290 -594.954350019811 0.260784217332 -595.225031283296 -0.270681263486 -595.254361224173 -0.029329940877 -595.254634734795 -0.000273510621 -595.254651919967 -0.000017185173 -595.254648914499 0.000003005468 -595.254648112202 0.000000802297 -595.254649388668 -0.000001276466 -595.254649407685 -0.000000019017 -595.254649427713 -0.000000020028 -595.254649428758 -0.000000001045 -595.254649428789 -0.000000000031 -595.254649428791 -0.000000000001 -595.254649429 16 5.931701175692e+02 -3.191852823750e+03 1.098904807296e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199850. IVT= 113646 IEndB= 113646 NGot= 939524096 MDV= 818096775 LenX= 818096775 LenY= 818065358 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.33664958e-01 6.42139774e-01 7.32015396e-05 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 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.003944352 0.039038375 -0.000012183 0.013959140 -0.032953842 -0.000013705 0.012915140 0.015482776 0.000027034 -0.009998408 -0.036142734 -0.000029644 -0.015899892 0.015463346 0.000045607 -0.010823151 0.003904224 -0.000012408 -0.009616548 -0.030179606 0.000064396 0.007009777 0.028692894 0.000020096 -0.008941393 0.002142238 -0.000041862 0.005822879 -0.003854840 -0.000001466 -0.001186583 0.006843234 -0.000010606 0.002339711 -0.005516853 -0.000066262 0.004057887 0.004856457 0.000041546 0.003126884 -0.019412475 0.000008451 -0.011290751 0.014992897 0.000000119 -0.000457427 0.006051982 -0.000005067 0.000588110 -0.006321754 0.000001980 0.003566644 0.005999198 0.000000624 0.002661713 -0.006073194 0.000000555 -0.002676930 0.006872641 0.000001104 0.008553125 -0.000047188 -0.003698560 0.008517183 -0.000057816 0.003712508 -0.002667795 -0.004223808 0.000014200 -0.000435094 0.005149346 0.000002859 0.007318180 -0.003796515 0.003440046 0.007332734 -0.003810168 -0.003484557 -0.003815780 -0.004586898 -0.000005097 -0.006015006 0.001488083 0.000000290 0.039038375 0.010242796 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -595.266409547789 -595.266451058018 -0.000041510228 -595.266444130222 0.000006927796 -595.266456416995 -0.000012286773 -595.266448280543 0.000008136452 -595.266448335437 -0.000000054893 -595.266448476444 -0.000000141007 -595.266448579628 -0.000000103184 -595.266448589158 -0.000000009530 -595.266448589225 -0.000000000067 -595.266448589275 -0.000000000050 -595.266448589278 -0.000000000003 -595.266448589 12 5.921295813600e+02 -3.162999663320e+03 1.085105821050e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199850. IVT= 113646 IEndB= 113646 NGot= 939524096 MDV= 818096775 LenX= 818096775 LenY= 818065358 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 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 -14.035478 -9.938964 -9.936873 -9.908791 -9.902706 -9.902681 -9.902358 -9.900078 -9.900065 -9.899461 -9.899057 -9.895807 -9.894108 -9.889296 -9.886164 -0.892635 -0.769729 -0.760772 -0.711250 -0.688196 -0.667008 -0.662546 -0.618455 -0.611379 -0.566931 -0.534182 -0.526981 -0.512112 -0.481259 -0.446992 -0.437858 -0.417198 -0.394552 -0.384446 -0.384428 -0.380993 -0.376454 -0.370981 -0.357326 -0.348573 -0.337021 -0.331670 -0.315347 -0.309107 -0.302491 -0.292226 -0.288387 -0.277849 -0.240282 -0.218343 -0.184201 -0.174025 -0.051659 -0.023265 -0.002840 0.008777 0.059335 0.084020 0.098476 0.103633 0.105653 0.116783 0.120668 0.135658 0.139269 0.139840 0.142560 0.148751 0.150760 0.161306 0.174472 0.179419 0.193276 0.202406 0.212506 0.215730 0.222639 0.237575 0.239556 0.244353 0.246122 0.265195 0.276963 0.279089 0.288091 0.290558 0.295741 0.309104 0.313446 0.329378 0.345992 0.347115 0.356770 0.362667 0.366522 0.374154 0.380483 0.386431 0.388762 0.396128 0.401432 0.402606 0.405505 0.409511 0.420454 0.429870 0.440751 0.444400 0.450364 0.459154 0.466291 0.492139 0.507871 0.512173 0.536516 0.537701 0.558220 0.568344 0.597579 0.600596 0.613373 0.619883 0.626117 0.651789 0.661719 0.690567 0.708017 0.721420 0.761658 0.821911 0.836454 0.845064 0.867595 0.878183 0.900897 0.919133 0.943559 0.971859 0.981372 1.007994 1.011555 1.037983 1.044478 1.054147 1.070619 1.097399 1.115583 1.131926 1.147828 1.159041 1.182619 1.198050 1.204276 1.228359 1.249837 1.291971 1.357420 1.374643 1.413465 1.467719 1.498833 22.284686 22.458303 22.538727 22.575696 22.585726 22.623088 22.634665 22.653558 22.676674 22.688227 22.734672 22.743989 22.787037 22.832323 31.527172 22.045110 15.954059 15.953788 15.956107 15.954116 15.953513 15.955669 15.956539 15.952040 15.955142 15.954187 15.954054 15.956293 15.955920 15.956049 1.803531 1.504491 1.563814 1.568360 1.566990 1.542934 1.639615 1.558205 1.506863 1.456836 1.586549 1.573674 1.414165 1.282145 1.476992 1.361672 1.272460 1.310558 0.930280 1.266949 1.379398 1.298414 1.014509 1.381181 0.990375 1.135945 1.253615 1.421431 1.458098 0.999747 1.488596 1.463960 1.203152 1.109818 1.167504 1.267211 1.432166 1.390906 1.492397 1.590678 1.503368 1.311494 1.048306 1.210172 1.753662 1.183745 1.090919 1.129200 1.116962 1.723931 1.070470 1.181121 1.105961 1.082849 1.271666 1.119996 1.389894 1.075794 0.788801 1.104548 1.529506 1.556663 1.325194 1.407490 1.230662 1.722714 1.226818 1.265905 1.327615 1.828741 1.527923 1.505211 1.287598 1.606142 1.349671 1.691907 2.338288 1.376078 2.269998 1.992140 1.402722 1.460255 1.965719 2.012764 1.310584 1.936025 1.508033 1.496320 2.096999 2.025817 1.886908 1.515293 2.526579 2.516628 2.428870 2.105368 1.530835 1.490798 2.074622 2.051338 1.571152 2.347251 1.535972 2.432752 2.002442 2.334982 2.900477 2.147736 2.808554 2.816486 2.612290 2.671479 2.352179 2.930483 2.480489 2.770665 2.455200 2.970108 2.684622 2.645921 2.991472 2.870287 2.938708 2.971739 2.851850 2.525801 2.755428 2.984488 2.932699 2.765774 2.690228 2.789464 2.867078 2.578602 2.557705 2.790327 2.656381 2.844452 2.659939 2.774956 2.833489 2.817857 2.685483 2.971358 2.891769 3.955896 57.411287 57.409844 57.413371 57.410006 57.404709 57.406385 57.395460 57.402871 57.392027 57.398401 57.397900 57.395218 57.384417 57.382592 80.071671 5.921295813600D+02 PT547.800S 2017-06-23T20:38:40.000+02:00 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 N C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.449201 0.176886 0.216078 0.183285 0.208493 -0.637784 0.357640 0.408444 -0.608898 -0.408004 -0.383455 -0.832807 -0.824951 -0.260417 -0.218965 0.299111 0.244581 0.243211 0.234166 0.234243 0.222679 0.222794 0.234770 0.231393 0.226415 0.226475 0.226394 0.227423 0.00000 -9.90268 -9.90236 -9.90008 -9.90007 -9.89946 -9.89906 -9.89581 -9.89411 -9.88930 -9.88616 -0.89263 -0.76973 -0.76077 -0.71125 -0.68820 -0.66701 -0.66255 -0.61845 -0.61138 -0.56693 -0.53418 -0.52698 -0.51211 -0.48126 -0.44699 -0.43786 -0.41720 -0.39455 -0.38445 -0.38443 -0.38099 -0.37645 -0.37098 -0.35733 -0.34857 -0.33702 -0.33167 -0.31535 -0.30911 -0.30249 -0.29223 -0.28839 -0.27785 -0.24028 -0.21834 -0.18420 -0.17403 -0.05166 -0.02326 -0.00284 0.00878 0.05933 0.08402 0.09848 0.10363 0.10565 0.11678 0.12067 0.13566 0.13927 0.13984 0.14256 0.14875 0.15076 0.16131 0.17447 0.17942 0.19328 0.20241 0.21251 0.21573 0.22264 0.23757 0.23956 0.24435 0.24612 0.26520 0.27696 0.27909 0.28809 0.29056 0.29574 0.30910 0.31345 0.32938 0.34599 0.34711 0.35677 0.36267 0.36652 0.37415 0.38048 0.38643 0.38876 0.39613 0.40143 0.40261 0.40550 0.40951 0.42045 0.42987 0.44075 0.44440 0.45036 0.45915 0.46629 0.49214 0.50787 0.51217 0.53652 0.53770 0.55822 0.56834 0.59758 0.60060 0.61337 0.61988 0.62612 0.65179 0.66172 0.69057 0.70802 0.72142 0.76166 0.82191 0.83645 0.84506 0.86759 0.87818 0.90090 0.91913 0.94356 0.97186 0.98137 1.00799 1.01155 1.03798 1.04448 1.05415 1.07062 1.09740 1.11558 1.13193 1.14783 1.15904 1.18262 1.19805 1.20428 1.22836 1.24984 1.29197 1.35742 1.37464 1.41346 1.46772 1.49883 22.28469 22.45830 22.53873 22.57570 22.58573 22.62309 22.63466 22.65356 22.67667 22.68823 22.73467 22.74399 22.78704 22.83232 31.52717 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 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 -14.03548 -9.93896 -9.93687 -9.90879 -9.90271 -9.90268 -9.90236 -9.90008 -9.90007 -9.89946 -9.89906 -9.89581 -9.89411 -9.88930 -9.88616 -0.89263 -0.76973 -0.76077 -0.71125 -0.68820 -0.66701 -0.66255 -0.61845 -0.61138 -0.56693 -0.53418 -0.52698 -0.51211 -0.48126 -0.44699 -0.43786 -0.41720 -0.39455 -0.38445 -0.38443 -0.38099 -0.37645 -0.37098 -0.35733 -0.34857 -0.33702 -0.33167 -0.31535 -0.30911 -0.30249 -0.29223 -0.28839 -0.27785 -0.24028 -0.21834 -0.18420 -0.17403 -0.05166 -0.02326 -0.00284 0.00878 0.05933 0.08402 0.09848 0.10363 0.10565 0.11678 0.12067 0.13566 0.13927 0.13984 0.14256 0.14875 0.15076 0.16131 0.17447 0.17942 0.19328 0.20241 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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 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.15908 0.83117 0.81855 0.74430 0.96207 0.98759 1.18108 0.14370 0.17935 0.47646 1.17427 0.81380 0.74707 0.45268 0.91297 0.90487 0.81848 -0.10848 -0.12450 0.22758 1.17434 0.81389 0.76070 0.31802 0.87960 0.89267 0.81756 -0.05860 -0.03335 0.20565 1.17428 0.81382 0.74808 0.44728 0.90798 0.90855 0.81318 -0.12038 -0.10366 0.23016 1.17435 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0.25703 0.51246 0.25966 0.50839 0.26626 0.50839 0.26625 0.51612 0.26334 0.51609 0.26295 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 N C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.483358 0.181266 0.229532 0.180699 0.219121 -0.612151 0.342849 0.392262 -0.587874 -0.397506 -0.371478 -0.828898 -0.822181 -0.256911 -0.217214 0.300253 0.238180 0.236269 0.232181 0.230110 0.222045 0.222114 0.230596 0.227876 0.225356 0.225367 0.220536 0.220960 0.00000 3.51380826e-01 6.27506039e-01 4.75583228e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8931 1.5950 0.0001 1.8280 -78.3500 -73.2060 -95.0345 -2.0375 0.0008 -0.0019 3.8469 8.9908 -12.8377 -2.0375 0.0008 -0.0019 -21.6557 23.3550 0.0308 -17.9898 3.7905 0.0074 2.5235 1.2723 0.0042 -0.0019 -3725.7212 -807.2247 -118.3775 8.4970 0.0011 7.5648 0.0315 0.0195 0.0306 -772.2470 -732.4715 -195.4735 -0.0038 0.0029 -3.1477 0 -595.2664486 6.744E-9 3.479E-4 2.8600416,6.6844394,-9.544481,-1.5148155,0.0006286,-0.0013944 C01 [X(C14H13N1)] 0.3513808 0.627506 0.0000476 @ -0.000089663 0.000224795 0.000004909 0.000152437 0.000023458 -0.000001457 0.000064654 -0.000194819 -0.000008215 -0.000099864 -0.000216485 0.000001678 -0.000124708 0.000089544 -0.000005909 -0.000153298 0.000835938 0.000001033 -0.000084544 -0.001795901 -0.000001999 0.000664233 0.001475332 -0.000001855 -0.000922617 -0.000557717 0.000006229 0.000047672 0.000383765 0.000003552 0.000615367 -0.000012414 0.000001168 -0.000707026 -0.000053239 -0.000002066 -0.000694982 0.000412094 0.000002771 0.000088294 -0.000163052 -0.000000163 0.000029405 -0.000061625 -0.000000794 -0.000009494 0.000079715 0.000000488 0.000205540 -0.000152636 -0.000000530 0.000241094 -0.000043566 -0.000001082 0.000024412 -0.000025831 -0.000000990 -0.000027716 -0.000040396 -0.000000103 0.000172245 0.000064033 0.000076020 0.000181013 0.000060249 -0.000075910 0.000100261 0.000209280 0.000004052 -0.000024386 -0.000282408 0.000000291 0.000139321 -0.000174951 -0.000080544 0.000141741 -0.000173226 0.000079236 -0.000027290 0.000160608 -0.000000198 0.000097897 -0.000070545 0.000000390 182.15649999999994 AuxInfo=1/0/N:12,13,14,15,10,11,6,9,7,8,4,2,5,3,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:28NC3C3C3C3C3C3C3C3C3C3CCC3C3HHHHHHHHHHHHH/rB:;s1s2;s2;s1s4;s2;s6;s7;s3s8;s4;s5;s7;s8;s10;s11s14;s1;s6;s9;s10;s11;s12;s12;s12;s13;s13;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000097610 EM64L-G09RevD.01 23-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C14H13N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 182.15649999999994 0 1 AuxInfo=1/0/N:12,13,14,15,10,11,6,9,7,8,4,2,5,3,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:28NC3C3C3C3C3C3C3C3C3C3CCC3C3HHHHHHHHHHHHH/rB:;s1s2;s2;s1s4;s2;s6;s7;s3s8;s4;s5;s7;s8;s10;s11s14;s1;s6;s9;s10;s11;s12;s12;s12;s13;s13;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28552.inp" -scrdir="/scratch/" chk=000097610-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 000097610 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.001797 0.000347 0.004914 0.001575 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -9.251249e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 890.4977906267 176 412 176 52 52 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 28 28 28 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 0 182.15649999999994 AuxInfo=1/0/N:12,13,14,15,10,11,6,9,7,8,4,2,5,3,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:28NC3C3C3C3C3C3C3C3C3C3CCC3C3HHHHHHHHHHHHH/rB:;s1s2;s2;s1s4;s2;s6;s7;s3s8;s4;s5;s7;s8;s10;s11s14;s1;s6;s9;s10;s11;s12;s12;s12;s13;s13;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.304650 0.000000 1.407021 1.434761 0.000000 2.306298 1.459593 2.326888 0.000000 1.405699 2.328702 2.296820 1.440104 0.000000 3.630643 1.414262 2.452493 2.647135 3.730778 0.000000 4.210326 2.453621 2.821257 3.877412 4.707915 1.413214 0.000000 3.788334 2.846756 2.432457 4.276339 4.684433 2.468605 1.438169 0.000000 2.552670 2.484161 1.410084 3.675504 3.677761 2.856944 2.474243 1.414633 0.000000 3.635364 2.645907 3.728890 1.415148 2.462569 3.427453 4.812121 5.478141 5.040498 0.000000 2.549950 3.680727 3.678184 2.494516 1.411408 5.047627 6.100387 6.087966 5.023156 2.879275 0.000000 5.728896 3.843811 4.341862 5.181999 6.155678 2.539857 1.520615 2.565028 3.864600 5.898836 7.524355 0.000000 5.085153 4.366762 3.825881 5.792929 6.118520 3.859343 2.563713 1.520025 2.536791 6.994707 7.503554 2.965316 0.000000 4.191601 3.862834 4.688101 2.437166 2.804440 4.805374 6.164693 6.704508 6.078274 1.411745 2.470999 7.300960 8.223581 0.000000 3.771843 4.258510 4.665352 2.829983 2.415373 5.463906 6.702360 6.957137 6.068433 2.465749 1.412337 8.003543 8.439917 1.423630 0.000000 1.016905 3.284819 2.160124 3.286963 2.158659 4.551800 4.957216 4.288071 2.910499 4.558180 2.905155 6.473048 5.398427 4.939730 4.275104 0.000000 4.485713 2.181063 3.452015 2.982786 4.297566 1.096206 2.173519 3.460345 3.953119 3.302091 5.477239 2.734899 4.735432 4.711763 5.623048 5.459514 0.000000 2.883526 3.480696 2.188014 4.512264 4.211770 3.953030 3.467873 2.180083 1.096093 5.916897 5.432687 4.743424 2.738577 6.829048 6.624412 2.851389 5.049194 0.000000 4.492966 2.987908 4.299353 2.186670 3.463850 3.310004 4.719573 5.640205 5.472066 1.095778 3.975006 5.565723 7.116225 2.180508 3.458517 5.467600 2.838484 6.448686 0.000000 2.886807 4.519583 4.216996 3.492695 2.193751 5.924481 6.853997 6.646012 5.438727 3.974994 1.095732 8.327105 7.971905 3.465798 2.186518 2.852151 6.454131 5.643045 5.070706 0.000000 6.247209 4.503463 4.862502 5.855097 6.760879 3.282995 2.189009 2.892926 4.229431 6.605982 8.135348 1.107400 2.931928 7.993866 8.660849 6.927144 3.510290 4.992015 6.289635 8.899017 0.000000 6.246788 4.502567 4.862198 5.853927 6.759998 3.281974 2.188897 2.893746 4.229857 6.604473 8.134353 1.107407 2.933938 7.992345 8.659553 6.926956 3.508785 4.992776 6.287928 8.898187 1.778094 0.000000 6.167388 4.039415 4.850527 5.197534 6.356734 2.627100 2.175416 3.483343 4.648984 5.656530 7.653813 1.103845 4.058803 7.066460 7.940193 7.010516 2.354697 5.618599 5.132899 8.550439 1.784048 1.784064 0.000000 5.101986 4.880978 4.033598 6.222945 6.301020 4.646853 3.485347 2.178933 2.627152 7.523338 7.625233 4.059721 1.103959 8.654168 8.695582 5.204519 5.614045 2.361564 7.781123 7.948419 3.996263 3.998141 5.145834 0.000000 5.758377 4.881997 4.481129 6.312171 6.728794 4.220078 2.886341 2.185060 3.278370 7.443573 8.115600 2.926367 1.107076 8.707663 8.997160 6.104699 4.979019 3.513258 7.480580 8.619006 3.050703 2.481970 3.991067 1.785302 0.000000 5.758257 4.881926 4.481045 6.312070 6.728678 4.220043 2.886365 2.185035 3.278270 7.443462 8.115466 2.926617 1.107074 8.707537 8.997023 6.104567 4.978997 3.513140 7.480488 8.618866 2.480233 3.053561 3.990695 1.785298 1.776985 0.000000 5.286243 4.796119 5.731152 3.431560 3.899884 5.577291 6.975274 7.640206 7.104122 2.174438 3.454226 7.990816 9.159194 1.095595 2.181604 6.030415 5.302058 7.891586 2.508156 4.359147 8.692289 8.690610 7.628899 9.647982 9.604897 9.604769 0.000000 4.698460 5.352590 5.698720 3.925880 3.412376 6.556542 7.798080 8.027375 7.089566 3.450991 2.170819 9.096397 9.498788 2.182288 1.096042 5.060720 6.682663 7.579229 4.353411 2.510555 9.750498 9.749170 9.013058 9.713375 10.062867 10.062720 2.500698 0.000000 C14H13N 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 0 182.15649999999994 AuxInfo=1/0/N:12,13,14,15,10,11,6,9,7,8,4,2,5,3,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:28NC3C3C3C3C3C3C3C3C3C3CCC3C3HHHHHHHHHHHHH/rB:;s1s2;s2;s1s4;s2;s6;s7;s3s8;s4;s5;s7;s8;s10;s11s14;s1;s6;s9;s10;s11;s12;s12;s12;s13;s13;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.6344838 0.3583974 0.2950365 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= 6786 NPrTT= 34807 LenC2= 6258 LenP2D= 21318. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 3.55D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 172 172 172 172 172 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -595.018684186223 -595.095462787162 -0.076778600940 -595.216830472050 -0.121367684887 -594.860845145055 0.355985326995 -595.225332116971 -0.364486971917 -595.266181256250 -0.040849139278 -595.266429182290 -0.000247926040 -595.266448135963 -0.000018953672 -595.266449801344 -0.000001665381 -595.266439247595 0.000010553749 -595.266439331312 -0.000000083717 -595.266439419837 -0.000000088524 -595.266439543129 -0.000000123292 -595.266439546241 -0.000000003112 -595.266439546358 -0.000000000117 -595.266439546373 -0.000000000015 -595.266439546376 -0.000000000003 -595.266439546 17 5.921296458603e+02 -3.162999741102e+03 1.085105865068e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=124200142. IVT= 113938 IEndB= 113938 NGot= 939524096 MDV= 818096483 LenX= 818096483 LenY= 818065066 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= 15576 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 939523636 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=124094538. 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 7.41D-15 1.15D-09 XBig12= 6.86D+02 1.91D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 7.41D-15 1.15D-09 XBig12= 1.03D+02 1.76D+00. 84 vectors produced by pass 2 Test12= 7.41D-15 1.15D-09 XBig12= 7.42D-01 1.12D-01. 84 vectors produced by pass 3 Test12= 7.41D-15 1.15D-09 XBig12= 2.90D-04 1.46D-03. 58 vectors produced by pass 4 Test12= 7.41D-15 1.15D-09 XBig12= 4.25D-08 2.33D-05. 10 vectors produced by pass 5 Test12= 7.41D-15 1.15D-09 XBig12= 4.45D-12 1.67D-07. 2 vectors produced by pass 6 Test12= 7.41D-15 1.15D-09 XBig12= 2.49D-15 4.43D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 406 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 167.40 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 272.538 3.629 158.922 -0.001 0.007 70.734 500.951 9.183 347.249 0.000 0.016 109.815 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1408.400S 2017-06-23T20:44:42.000+02:00 -14.03548 -9.93896 -9.93687 -9.90879 -9.90270 -9.90268 -9.90236 -9.90008 -9.90007 -9.89946 -9.89906 -9.89581 -9.89411 -9.88930 -9.88616 -0.89263 -0.76973 -0.76077 -0.71125 -0.68820 -0.66701 -0.66255 -0.61845 -0.61138 -0.56693 -0.53418 -0.52698 -0.51211 -0.48126 -0.44699 -0.43786 -0.41720 -0.39455 -0.38445 -0.38443 -0.38099 -0.37645 -0.37098 -0.35733 -0.34857 -0.33702 -0.33167 -0.31535 -0.30911 -0.30249 -0.29222 -0.28839 -0.27785 -0.24028 -0.21834 -0.18420 -0.17403 -0.05166 -0.02326 -0.00284 0.00878 0.05934 0.08402 0.09848 0.10363 0.10565 0.11678 0.12067 0.13566 0.13927 0.13984 0.14256 0.14875 0.15076 0.16131 0.17447 0.17942 0.19328 0.20241 0.21251 0.21573 0.22264 0.23757 0.23956 0.24436 0.24612 0.26520 0.27698 0.27909 0.28809 0.29056 0.29574 0.30912 0.31345 0.32938 0.34600 0.34712 0.35677 0.36267 0.36652 0.37415 0.38048 0.38643 0.38877 0.39613 0.40143 0.40261 0.40550 0.40951 0.42046 0.42989 0.44075 0.44440 0.45037 0.45916 0.46629 0.49214 0.50787 0.51217 0.53652 0.53770 0.55822 0.56834 0.59758 0.60060 0.61338 0.61988 0.62611 0.65179 0.66172 0.69057 0.70802 0.72141 0.76166 0.82190 0.83645 0.84507 0.86760 0.87818 0.90090 0.91913 0.94356 0.97186 0.98137 1.00800 1.01156 1.03799 1.04448 1.05415 1.07062 1.09740 1.11559 1.13193 1.14783 1.15904 1.18262 1.19805 1.20428 1.22836 1.24984 1.29197 1.35742 1.37464 1.41346 1.46772 1.49883 22.28469 22.45830 22.53873 22.57570 22.58573 22.62309 22.63467 22.65356 22.67668 22.68823 22.73467 22.74399 22.78704 22.83232 31.52717 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 N C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.483358 0.181245 0.229557 0.180705 0.219121 -0.612148 0.342886 0.392249 -0.587887 -0.397498 -0.371480 -0.828887 -0.822188 -0.256912 -0.217221 0.300253 0.238179 0.236268 0.232180 0.230107 0.222036 0.222104 0.230594 0.227878 0.225353 0.225364 0.220535 0.220961 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 N C C C C C C C C C C C C C C -0.183105 0.181245 0.229557 0.180705 0.219121 -0.373969 0.342886 0.392249 -0.351619 -0.165318 -0.141372 -0.154152 -0.143592 -0.036377 0.003740 0.00000 -3.44885254e-01 -6.31118954e-01 4.73425100e-05 2.72537950e+02 3.62934908e+00 1.58921621e+02 -6.58331603e-04 7.29266870e-03 7.07338923e+01 -8.1731 -0.0006 0.0004 0.0009 2.7420 11.9089 80.3987 102.4646 127.5780 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 80.3924 102.4595 127.5714 166.5950 170.6035 215.5658 221.2157 292.0902 338.2649 343.6628 364.1849 388.9782 433.8507 451.1280 484.8352 489.9193 547.5286 572.1896 582.1469 626.6327 641.4251 717.6130 734.8379 736.7098 752.4485 775.3906 811.3202 852.6190 858.7376 859.9681 890.1635 933.2888 957.9006 970.6637 1003.2126 1005.7422 1017.2526 1029.1701 1051.1184 1103.4693 1131.4276 1166.0071 1189.3072 1209.8402 1231.7842 1257.9721 1263.2948 1319.9830 1340.2042 1387.2172 1391.3753 1403.4827 1412.6283 1437.9105 1461.9924 1462.0008 1467.6796 1476.7803 1481.1410 1488.6497 1495.7280 1580.6120 1588.2465 1623.6268 1646.5438 2963.5495 2967.9009 3035.8045 3042.5963 3073.8777 3077.2235 3122.9585 3125.9899 3129.2131 3131.9276 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