Gaussian 09 GINC-KIMIK2075 CBGUSER 000103401 EM64L-G09RevD.01 29-Jul-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 170.14579999999995 0 1 AuxInfo=1/0/N:9,5,4,13,12,7,11,14,6,2,3,8,10,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.2/rA:29N2CC3CCC3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s3;s6;s4;s1s8;s7s10;s8;s12;s1s13;s2;s4;s4;s5;s5;s5;s6;s7;s9;s9;s9;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-912.inp" -scrdir="/scratch/" chk=000103401.chk nprocshared=4 mem=3GB #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 000103401 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 2 2 2 2 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 9 10 11 12 12 13 13 14 10 14 3 4 5 15 6 7 9 16 17 18 19 20 8 21 11 22 10 12 23 24 25 11 26 13 27 14 28 29 1.3464 1.3528 1.4908 1.5536 1.5437 1.099 1.3919 1.3894 1.5239 1.0972 1.0967 1.0958 1.0955 1.0953 1.4051 1.0881 1.3971 1.0868 1.4105 1.4015 1.0948 1.0946 1.094 1.3921 1.0885 1.3874 1.0876 1.3802 1.0836 1.0851 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 10 3 3 3 4 4 5 2 2 6 2 2 2 9 9 16 2 2 2 18 18 19 3 3 8 3 3 11 6 6 10 4 4 4 23 23 24 1 1 8 7 7 10 8 8 13 12 12 14 1 1 13 1 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 4 5 15 5 15 15 6 7 7 9 16 17 16 17 17 18 19 20 19 20 20 8 21 21 11 22 22 10 12 12 23 24 25 24 25 25 8 11 11 10 26 26 13 27 27 14 28 28 13 29 29 118.2169 114.3514 111.6304 108.9077 108.3849 106.7956 106.3648 120.253 120.174 119.573 112.6782 109.0803 110.803 108.5072 108.9045 106.6645 110.7681 110.5574 112.0285 107.7576 107.8227 107.7411 120.3982 120.2144 119.3874 120.0097 121.0182 118.972 120.3394 121.58 118.0806 109.9438 110.9991 111.7558 107.9449 107.5493 108.508 121.8538 120.0881 118.0581 121.6216 118.5901 119.7883 120.2 120.7255 119.0745 117.5356 121.1706 121.2938 124.1131 115.065 120.8219 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 14 14 10 10 4 4 5 5 15 15 3 3 3 5 5 5 15 15 15 3 3 3 4 4 4 15 15 15 2 2 7 7 2 2 6 6 2 2 2 16 16 16 17 17 17 3 3 21 21 3 3 22 22 6 6 12 12 6 6 10 10 1 1 8 8 8 8 27 27 12 12 28 28 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 12 12 12 12 13 13 13 13 10 10 14 14 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 9 9 9 9 9 8 8 8 8 11 11 11 11 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 14 14 14 14 8 11 13 29 6 7 6 7 6 7 9 16 17 9 16 17 9 16 17 18 19 20 18 19 20 18 19 20 8 21 8 21 11 22 11 22 23 24 25 23 24 25 23 24 25 10 12 10 12 10 26 10 26 1 11 1 11 13 27 13 27 7 26 7 26 14 28 14 28 1 29 1 29 0.013 179.9956 -0.0142 -179.9992 -60.4445 119.5667 63.0529 -116.9359 -179.8043 0.2069 -57.7124 -178.2802 64.5897 177.0615 56.4937 -60.6364 62.8281 -57.7397 -174.8698 54.5923 173.9716 -65.8425 -178.5936 -59.2143 60.9716 -64.0772 55.3022 175.488 -179.9904 0.0653 -0.0015 -179.9459 179.9884 -0.0417 -0.0004 179.9695 -175.0337 -55.6695 65.6144 -54.1378 65.2264 -173.4897 61.6018 -179.034 -57.7501 -0.0029 179.9951 179.9419 -0.0601 0.007 179.9914 -179.9636 0.0209 179.9919 0.009 -0.0061 -179.989 -179.9984 0.0013 -0.0003 179.9993 -179.9943 0.0214 -0.0111 -179.9954 -0.0004 -179.9992 179.9999 0.0012 0.008 179.992 -179.9933 -0.0092 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 165 174 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 33235 LenC2= 6137 LenP2D= 21025. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 4.53D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 165 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00229 0.00269 0.00343 0.00868 0.01659 0.02039 0.02047 0.02105 0.02123 0.02149 0.02157 0.02166 0.02181 0.02199 0.02251 0.02297 0.02339 0.02343 0.03604 0.03877 0.04683 0.04922 0.05407 0.05476 0.05519 0.05575 0.05820 0.08585 0.12387 0.13507 0.15774 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16024 0.16051 0.16104 0.16205 0.16920 0.18373 0.22092 0.22276 0.22501 0.23031 0.23548 0.24166 0.24607 0.25039 0.27388 0.28254 0.30352 0.33357 0.33833 0.34035 0.34109 0.34157 0.34202 0.34234 0.34273 0.34393 0.34669 0.34994 0.35034 0.35103 0.35261 0.35409 0.35752 0.38033 0.41780 0.42936 0.44073 0.44683 0.45443 0.46928 0.47324 0.49596 0.52094 0.54636 RFO step: Lambda=-8.87623978D-08. 1 2 0.00094662 0.00000041 0.00000031 0.00000004 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 A52 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 2.63038 2.54506 2.89425 2.94364 2.93377 2.09715 2.64913 2.71535 2.91621 2.09509 2.09553 2.08757 2.08983 2.09020 2.70246 2.07498 2.63901 2.07294 2.74133 2.71055 2.08876 2.09135 2.08790 2.70211 2.06818 2.63743 2.07234 2.70999 2.06839 2.07311 2.05004 1.96099 1.94135 1.87679 1.93155 1.86971 1.87928 2.12086 2.09601 2.06629 1.98626 1.88736 1.90350 1.91214 1.91472 1.85512 1.94236 1.92988 1.93810 1.89020 1.88007 1.88105 2.11986 2.09746 2.06587 2.12491 2.06921 2.08906 2.08408 2.15040 2.04870 1.93945 1.93683 1.94155 1.88023 1.88352 1.87966 2.14193 2.07030 2.07096 2.10027 2.12880 2.05412 2.08550 2.08642 2.11127 2.07713 2.11919 2.08686 2.16308 2.02659 2.09352 -0.00065 3.14067 0.00038 -3.14122 -1.08101 2.06852 1.09537 -2.03828 -3.13415 0.01538 -1.09017 3.06419 1.05387 3.01125 0.88241 -1.12790 0.96717 -1.16166 3.11121 0.96886 3.07044 -1.12547 -3.12148 -1.01989 1.06739 -1.08330 1.01828 3.10556 -3.13293 0.00741 0.00086 3.14119 3.13276 -0.00913 -0.00114 3.14015 -3.12635 -1.03462 1.05779 -1.01128 1.08045 -3.11033 1.01896 3.11069 -1.08010 -0.00005 3.14034 -3.14040 -0.00002 0.00057 3.14140 -3.14071 0.00011 3.14078 -0.00053 0.00033 -3.14098 -3.14014 0.00105 0.00027 3.14146 -3.14106 0.00127 0.00027 -3.14059 -0.00052 3.14112 3.14148 -0.00006 0.00020 -3.14139 -3.14144 0.00015 0.00004 0.00004 0.00000 0.00002 0.00004 0.00000 0.00007 -0.00003 0.00003 0.00002 -0.00001 0.00002 0.00003 0.00000 0.00005 -0.00002 0.00005 0.00001 0.00005 0.00002 0.00002 0.00000 0.00002 0.00000 0.00000 0.00005 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 0.00000 -0.00002 0.00000 -0.00001 -0.00001 0.00003 -0.00002 0.00003 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00003 0.00001 -0.00004 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00003 -0.00002 0.00001 -0.00004 0.00004 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 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 -0.00007 0.00004 -0.00015 0.00002 0.00005 -0.00001 0.00004 -0.00009 0.00004 -0.00002 -0.00002 0.00002 0.00000 0.00001 0.00005 -0.00004 0.00011 -0.00005 -0.00008 -0.00004 0.00003 -0.00003 0.00000 -0.00008 0.00001 0.00008 -0.00001 -0.00006 -0.00001 -0.00001 0.00003 0.00006 0.00003 0.00015 -0.00014 -0.00001 -0.00008 -0.00015 0.00005 0.00010 0.00000 -0.00007 0.00013 -0.00008 -0.00003 0.00005 0.00003 -0.00002 0.00013 -0.00009 -0.00001 -0.00003 -0.00012 -0.00003 0.00015 -0.00006 0.00019 -0.00013 0.00007 -0.00015 0.00008 0.00000 0.00003 0.00002 -0.00002 -0.00009 0.00007 -0.00005 0.00005 0.00000 0.00001 -0.00019 0.00018 -0.00003 0.00008 -0.00004 -0.00004 -0.00004 0.00008 0.00002 -0.00014 0.00012 0.00001 0.00002 0.00000 0.00000 -0.00005 -0.00014 -0.00017 -0.00027 -0.00017 -0.00026 0.00041 0.00057 0.00047 0.00044 0.00059 0.00050 0.00062 0.00077 0.00068 0.00004 -0.00007 -0.00005 0.00003 -0.00008 -0.00006 -0.00010 -0.00022 -0.00019 -0.00008 -0.00007 0.00001 0.00002 0.00007 0.00009 -0.00002 0.00001 -0.00048 -0.00049 -0.00037 -0.00062 -0.00064 -0.00052 -0.00063 -0.00064 -0.00052 -0.00001 0.00003 -0.00002 0.00001 0.00002 0.00002 0.00000 -0.00001 0.00002 0.00001 -0.00001 -0.00002 -0.00003 -0.00003 0.00000 0.00001 -0.00003 -0.00003 -0.00002 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00014 0.00004 0.00009 0.00006 0.00008 0.00000 0.00011 -0.00006 0.00008 0.00007 -0.00002 0.00004 0.00008 -0.00001 0.00007 -0.00004 0.00005 0.00004 0.00007 0.00007 0.00004 0.00001 0.00005 0.00000 -0.00001 0.00003 -0.00001 0.00005 0.00004 0.00004 0.00003 0.00012 0.00027 0.00002 0.00000 -0.00025 -0.00019 0.00003 0.00009 -0.00012 0.00010 -0.00004 -0.00018 0.00004 0.00000 0.00008 0.00005 0.00002 -0.00010 0.00003 -0.00001 0.00002 0.00004 -0.00005 0.00001 0.00012 0.00000 -0.00012 0.00001 0.00001 -0.00002 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-0.00004 -0.00002 -0.00003 0.00000 -0.00003 -0.00002 -0.00004 0.00001 0.00003 0.00002 0.00003 0.00001 -0.00001 0.00000 -0.00002 2.63045 2.54513 2.89419 2.94372 2.93390 2.09714 2.64928 2.71520 2.91633 2.09514 2.09549 2.08763 2.08991 2.09020 2.70259 2.07491 2.63917 2.07294 2.74133 2.71058 2.08883 2.09134 2.08795 2.70203 2.06818 2.63754 2.07232 2.70998 2.06842 2.07314 2.05010 1.96117 1.94165 1.87696 1.93141 1.86945 1.87900 2.12074 2.09616 2.06627 1.98636 1.88725 1.90345 1.91210 1.91469 1.85526 1.94243 1.92987 1.93812 1.89014 1.88005 1.88104 2.11978 2.09737 2.06603 2.12497 2.06941 2.08881 2.08416 2.15026 2.04876 1.93941 1.93684 1.94158 1.88023 1.88342 1.87976 2.14184 2.07043 2.07091 2.10028 2.12848 2.05443 2.08549 2.08648 2.11121 2.07711 2.11911 2.08697 2.16306 2.02646 2.09366 -0.00063 3.14067 0.00036 -3.14122 -1.08224 2.06709 1.09432 -2.03954 -3.13527 0.01406 -1.08973 3.06468 1.05430 3.01127 0.88250 -1.12788 0.96775 -1.16102 3.11178 0.96882 3.07037 -1.12554 -3.12118 -1.01962 1.06765 -1.08354 1.01801 3.10529 -3.13315 0.00714 0.00084 3.14113 3.13300 -0.00890 -0.00110 3.14018 -3.12810 -1.03639 1.05617 -1.01313 1.07858 -3.11204 1.01723 3.10894 -1.08169 -0.00007 3.14034 -3.14038 0.00003 0.00055 3.14140 -3.14073 0.00012 3.14081 -0.00049 0.00033 -3.14096 -3.14018 0.00100 0.00025 3.14143 -3.14106 0.00125 0.00025 -3.14063 -0.00051 3.14115 3.14150 -0.00002 0.00021 -3.14139 -3.14145 0.00013 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000066 0.000016 0.004357 0.000947 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.624986e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 2 2 2 2 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 9 10 11 12 12 13 13 14 10 14 3 4 5 15 6 7 9 16 17 18 19 20 8 21 11 22 10 12 23 24 25 11 26 13 27 14 28 29 1.3919 1.3468 1.5316 1.5577 1.5525 1.1098 1.4019 1.4369 1.5432 1.1087 1.1089 1.1047 1.1059 1.1061 1.4301 1.098 1.3965 1.097 1.4507 1.4344 1.1053 1.1067 1.1049 1.4299 1.0944 1.3957 1.0966 1.4341 1.0945 1.097 -DE/DX = 0.0|-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 = 0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 10 3 3 3 4 4 5 2 2 6 2 2 2 9 9 16 2 2 2 18 18 19 3 3 8 3 3 11 6 6 10 4 4 4 23 23 24 1 1 8 7 7 10 8 8 13 12 12 14 1 1 13 1 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 4 5 15 5 15 15 6 7 7 9 16 17 16 17 17 18 19 20 19 20 20 8 21 21 11 22 22 10 12 12 23 24 25 24 25 25 8 11 11 10 26 26 13 27 27 14 28 28 13 29 29 117.4585 112.3564 111.2312 107.5322 110.6699 107.1263 107.6746 121.5162 120.0928 118.3895 113.8042 108.1376 109.0628 109.5578 109.7056 106.2908 111.2889 110.574 111.045 108.3003 107.7203 107.776 121.4589 120.1755 118.3656 121.7485 118.557 119.6944 119.4091 123.209 117.3819 111.1222 110.9723 111.2428 107.7292 107.9178 107.6963 122.7233 118.6192 118.6574 120.3365 121.9712 117.6923 119.4901 119.5432 120.9667 119.011 121.4209 119.5681 123.9351 116.1148 119.9501 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 14 14 10 10 4 4 5 5 15 15 3 3 3 5 5 5 15 15 15 3 3 3 4 4 4 15 15 15 2 2 7 7 2 2 6 6 2 2 2 16 16 16 17 17 17 3 3 21 21 3 3 22 22 6 6 12 12 6 6 10 10 1 1 8 8 8 8 27 27 12 12 28 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 12 12 12 12 13 13 13 10 10 14 14 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 9 9 9 9 9 8 8 8 8 11 11 11 11 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 14 14 14 8 11 13 29 6 7 6 7 6 7 9 16 17 9 16 17 9 16 17 18 19 20 18 19 20 18 19 20 8 21 8 21 11 22 11 22 23 24 25 23 24 25 23 24 25 10 12 10 12 10 26 10 26 1 11 1 11 13 27 13 27 7 26 7 26 14 28 14 28 1 29 1 -0.037 179.947 0.0218 -179.9784 -61.9374 118.5174 62.7603 -116.7849 -179.5735 0.8813 -62.462 175.5649 60.3824 172.5317 50.5586 -64.6238 55.4148 -66.5583 178.2592 55.5113 175.9233 -64.4844 -178.8475 -58.4356 61.1568 -62.0686 58.3434 177.9357 -179.5034 0.4244 0.0493 179.9771 179.4941 -0.5232 -0.0652 179.9175 -179.1264 -59.2792 60.6068 -57.9419 61.9053 -178.2088 58.3819 178.2291 -61.8849 -0.0026 179.9282 -179.9317 -0.0009 0.0329 179.9888 -179.9497 0.0063 179.9537 -0.0303 0.0188 -179.9652 -179.9166 0.06 0.0155 179.9922 -179.9693 0.0729 0.0153 -179.9425 -0.0301 179.9731 179.9936 -0.0032 0.0116 -179.9882 -179.9915 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 170.14579999999995 AuxInfo=1/0/N:9,5,4,13,12,7,11,14,6,2,3,8,10,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.2/rA:29N2CC3CCC3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s3;s6;s4;s1s8;s7s10;s8;s12;s1s13;s2;s4;s4;s5;s5;s5;s6;s7;s9;s9;s9;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.658992 0.000000 4.168212 1.490834 0.000000 6.461284 1.553617 2.558590 0.000000 6.395327 1.543740 2.510466 2.511922 0.000000 3.683222 2.500209 1.391930 3.129605 3.092767 0.000000 3.658203 2.497095 1.389450 3.623794 3.559752 2.403547 0.000000 2.409813 3.793953 2.427141 4.442206 4.393428 1.405086 2.788653 0.000000 6.390927 2.561546 3.062076 1.523871 3.891510 3.672683 3.723220 4.710652 0.000000 1.346443 4.312789 2.821961 5.153035 5.089528 2.442572 2.435020 1.410548 5.184417 0.000000 2.372847 3.780816 2.413314 4.793319 4.723884 2.775150 1.397066 2.403125 4.740991 1.392143 0.000000 2.782416 4.949881 3.717367 5.395127 5.355906 2.449733 4.190025 1.401547 5.691635 2.411458 3.674616 0.000000 2.414342 6.187836 4.844694 6.686915 6.640076 3.712128 5.019895 2.417723 6.836646 2.763763 4.155775 1.387381 0.000000 1.352761 6.427663 4.967213 7.088853 7.030015 4.135177 4.751302 2.730473 7.085841 2.316299 3.598222 2.366470 1.380180 0.000000 6.097172 1.098989 2.119482 2.146681 2.132352 3.394156 2.550454 4.546592 2.788923 4.781176 3.945539 5.812569 6.964173 7.027660 0.000000 7.511369 2.175337 3.481550 1.097217 2.701900 4.133458 4.477484 5.485789 2.141855 6.187975 5.739692 6.422469 7.738261 8.158655 2.447399 0.000000 6.444573 2.196991 2.871116 1.096709 2.762100 2.929391 4.130858 4.223453 2.146600 5.188045 5.121363 4.929648 6.269496 6.870064 3.068760 1.759774 0.000000 6.215670 2.187164 2.735802 3.480154 1.095836 3.366358 3.482222 4.463646 4.728257 4.976880 4.542113 5.464607 6.641086 6.909615 2.498692 3.713680 3.779237 0.000000 7.457618 2.184257 3.455494 2.743453 1.095511 4.121052 4.425109 5.457473 4.157039 6.139329 5.680790 6.403959 7.709296 8.114101 2.437535 2.472928 3.097352 1.770109 0.000000 6.387474 2.202564 2.840843 2.779879 1.095330 2.904263 4.083905 4.183800 4.221843 5.134824 5.065252 4.897883 6.229489 6.818615 3.066627 3.063792 2.578595 1.770695 1.769514 0.000000 4.563393 2.712961 2.155406 2.981910 2.972427 1.088095 3.392471 2.158398 3.771719 3.423415 3.863198 2.684289 4.065538 4.779869 3.770408 3.893157 2.431097 3.457543 3.909171 2.435992 0.000000 4.517244 2.722376 2.160522 3.868496 3.806766 3.396873 1.086759 3.875139 3.870648 3.406440 2.145621 5.276316 6.072755 5.704199 2.308152 4.537771 4.602915 3.668398 4.478928 4.558355 4.302544 0.000000 7.262964 3.505044 4.088823 2.158479 4.665541 4.524823 4.804158 5.540572 1.094839 6.106815 5.762621 6.370565 7.514187 7.857922 3.751824 2.435129 2.488859 5.599708 4.782459 4.878904 4.443758 4.951329 0.000000 6.657938 2.787969 3.348139 2.171592 4.191298 4.265976 3.661530 5.243521 1.094597 5.465296 4.755352 6.369741 7.445370 7.516634 2.570335 2.522562 3.066027 4.894072 4.361884 4.758457 4.554775 3.501661 1.770673 0.000000 5.520646 2.877024 2.811693 2.180572 4.282750 3.187368 3.355361 3.982060 1.094012 4.402160 4.109253 4.913375 5.960761 6.169541 3.250348 3.066513 2.490713 5.014747 4.780353 4.496786 3.429185 3.712411 1.765744 1.776307 0.000000 2.617196 4.638938 3.389399 5.674899 5.601535 3.863379 2.142880 3.396264 5.483148 2.151372 1.088463 4.558421 4.799713 3.963859 4.602301 6.570388 6.103080 5.324076 6.501984 6.042504 4.951466 2.444352 6.500113 5.326313 4.862122 0.000000 3.869941 5.089913 4.091347 5.340361 5.316296 2.705774 4.847308 2.169054 5.782959 3.408888 4.566654 1.087589 2.138730 3.354187 6.068760 6.300658 4.679671 5.548041 6.299322 4.663716 2.481867 5.922773 6.339264 6.593617 5.097743 5.522502 0.000000 3.388951 7.102180 5.821618 7.505546 7.464121 4.602786 6.083275 3.407748 7.679469 3.846919 5.239034 2.157597 1.083589 2.152374 7.935191 8.538607 6.977691 7.492194 8.515438 6.942733 4.777555 7.143934 8.275104 8.359197 6.800761 5.861067 2.476855 0.000000 2.061810 7.482343 6.009870 8.150371 8.089082 5.218577 5.683647 3.814471 8.082381 3.271683 4.433335 3.364241 2.148709 1.085079 8.040597 9.224422 7.939643 7.923885 9.175572 7.885450 5.856901 6.575477 8.838380 8.478409 7.133912 4.596022 4.269875 2.498994 0.000000 1.4765277 0.4032456 0.3809896 -9.90966 -9.90913 -9.90368 -9.90264 -9.90212 -9.89906 -9.89028 -9.88141 -9.87430 -0.87574 -0.79081 -0.74429 -0.73657 -0.68949 -0.67326 -0.65348 -0.59831 -0.57714 -0.55973 -0.55347 -0.51557 -0.47892 -0.47000 -0.44784 -0.42321 -0.39625 -0.39186 -0.39068 -0.38348 -0.37429 -0.36667 -0.36533 -0.36006 -0.34207 -0.32286 -0.31671 -0.30752 -0.30311 -0.28605 -0.28426 -0.27935 -0.27658 -0.23242 -0.20275 -0.19606 -0.08508 -0.03909 -0.01614 0.04688 0.08417 0.09231 0.10093 0.11055 0.11333 0.12683 0.13468 0.13630 0.14072 0.14481 0.15628 0.16755 0.17471 0.17678 0.18735 0.19360 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2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.15971 0.83031 0.88738 0.73679 0.96247 1.15085 0.82713 -0.07365 0.24016 0.27554 1.17427 0.81402 0.72292 0.60610 0.87543 0.90829 0.86340 0.08230 0.16586 0.03338 1.17434 0.81387 0.75922 0.36799 0.92638 0.93452 0.75530 -0.17611 -0.37725 0.20221 1.17429 0.81423 0.72712 0.60829 0.91150 0.89183 0.85998 0.18080 0.15853 0.04824 1.17424 0.81427 0.72703 0.69356 0.92347 0.90979 0.88145 0.22260 0.21455 0.16421 1.17429 0.81385 0.74583 0.57993 0.92382 0.94406 0.78075 0.14829 0.24182 0.24528 1.17436 0.81398 0.75262 0.55561 0.93670 0.93700 0.76161 0.17747 0.14075 0.24577 1.17426 0.81375 0.76003 0.35969 0.94476 0.93390 0.78033 -0.15659 -0.22258 0.20029 1.17421 0.81433 0.72534 0.67885 0.93024 0.91226 0.88385 0.23365 0.20031 0.14567 1.17426 0.81376 0.76829 0.33806 0.89613 0.94795 0.79846 0.04161 0.07999 0.21024 1.17436 0.81395 0.75566 0.53080 0.93051 0.95043 0.74846 0.01953 0.16457 0.22355 1.17436 0.81398 0.75770 0.52534 0.93848 0.94898 0.74127 0.03211 0.18852 0.23074 1.17433 0.81409 0.75573 0.48891 0.93953 0.94206 0.76811 0.02160 0.04376 0.24072 1.17438 0.81413 0.76908 0.48459 0.94798 0.90414 0.75603 0.16668 0.15393 0.22031 0.52222 0.26690 0.51886 0.27676 0.51970 0.28081 0.51460 0.25603 0.51541 0.26751 0.51590 0.27061 0.52005 0.23741 0.52028 0.23063 0.51578 0.26863 0.51527 0.27643 0.51463 0.25180 0.51594 0.22536 0.52053 0.23161 0.51838 0.24409 0.52220 0.23007 -1.8789 2.1484 -0.1903 2.8604 -78.5645 -78.9499 -87.6864 8.2118 0.8762 0.6996 3.1691 2.7837 -5.9528 8.2118 0.8762 0.6996 45.0038 -2.7456 -3.1271 7.4505 21.3527 0.7352 8.6450 -2.6496 -2.2041 -0.1987 -2968.1436 -615.4916 -510.0129 100.8035 26.9592 50.4407 5.3811 2.7360 11.1106 -645.3896 -636.1558 -209.0013 12.3709 0.7210 -3.9133 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 170.14579999999995 AuxInfo=1/0/N:9,5,4,13,12,7,11,14,6,2,3,8,10,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.2/rA:29N2CC3CCC3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s3;s6;s4;s1s8;s7s10;s8;s12;s1s13;s2;s4;s4;s5;s5;s5;s6;s7;s9;s9;s9;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.797033 0.000000 4.266215 1.531572 0.000000 6.571905 1.557707 2.566531 0.000000 6.530594 1.552485 2.545199 2.558107 0.000000 3.779156 2.560395 1.401860 3.169465 3.150995 0.000000 3.707032 2.572410 1.436902 3.663683 3.630593 2.438316 0.000000 2.494993 3.882489 2.470401 4.504108 4.475430 1.430083 2.831741 0.000000 6.567264 2.597757 3.128163 1.543193 3.951633 3.797354 3.786249 4.861905 0.000000 1.391937 4.406070 2.874827 5.216406 5.178375 2.487350 2.451932 1.450652 5.315646 0.000000 2.426679 3.867178 2.475212 4.847324 4.807712 2.838634 1.396506 2.477606 4.832838 1.429897 0.000000 2.864640 5.080129 3.798271 5.507495 5.482199 2.519811 4.265088 1.434361 5.901792 2.464903 3.769727 0.000000 2.454950 6.308491 4.914317 6.791762 6.760148 3.775146 5.067475 2.444635 7.036040 2.789558 4.219447 1.395668 0.000000 1.346787 6.562472 5.054389 7.204504 7.165820 4.225226 4.792621 2.797262 7.280122 2.340970 3.644470 2.438397 1.434066 0.000000 6.195917 1.109764 2.145070 2.162441 2.165170 3.439537 2.593015 4.615393 2.775821 4.841614 3.988698 5.924536 7.058776 7.124527 0.000000 7.634018 2.175048 3.502764 1.108674 2.698534 4.154817 4.558118 5.536763 2.180842 6.263516 5.824898 6.508018 7.824625 8.272619 2.513382 0.000000 6.474324 2.187339 2.810635 1.108908 2.827360 2.887556 4.106772 4.196092 2.182923 5.168438 5.106134 4.958522 6.294973 6.908132 3.081067 1.774421 0.000000 6.347646 2.208147 2.779297 3.528511 1.104696 3.428536 3.553360 4.549348 4.787871 5.066194 4.624844 5.590973 6.758965 7.040309 2.530677 3.728425 3.837820 0.000000 7.605470 2.199973 3.505355 2.796640 1.105891 4.186242 4.517083 5.548008 4.202596 6.241471 5.780232 6.535397 7.836837 8.260164 2.496077 2.474999 3.189921 1.791801 0.000000 6.503262 2.206109 2.847049 2.825916 1.106087 2.932363 4.133045 4.234076 4.303033 5.199727 5.132707 4.995627 6.327980 6.938348 3.097419 3.039378 2.644911 1.785384 1.786983 0.000000 4.665864 2.777375 2.172172 3.042778 3.039568 1.098032 3.442746 2.177814 3.922059 3.474168 3.936576 2.747320 4.132561 4.880946 3.832265 3.906757 2.422277 3.526060 3.977820 2.473834 0.000000 4.586128 2.753091 2.185168 3.869739 3.840090 3.425082 1.096953 3.928630 3.867779 3.445267 2.161310 5.362037 6.136535 5.763185 2.306881 4.597206 4.558802 3.706284 4.536207 4.578619 4.342264 0.000000 7.382701 3.555116 4.131510 2.198302 4.749855 4.599719 4.853282 5.629969 1.105323 6.185791 5.822774 6.510853 7.645110 7.989511 3.788408 2.521776 2.526954 5.683871 4.869909 4.969939 4.544530 4.960626 0.000000 6.958219 2.861637 3.511031 2.197441 4.245478 4.471065 3.846193 5.498535 1.106694 5.719811 4.973240 6.671070 7.745113 7.823373 2.586583 2.545698 3.108902 4.958831 4.373625 4.833406 4.754192 3.611903 1.786482 0.000000 5.654344 2.875294 2.820133 2.199479 4.334286 3.321987 3.297958 4.138588 1.104867 4.487655 4.104193 5.162515 6.187000 6.354748 3.147656 3.108070 2.550988 5.047766 4.821908 4.599416 3.630011 3.564903 1.787149 1.785740 0.000000 2.617461 4.754861 3.476801 5.753614 5.711523 3.932908 2.183241 3.459140 5.587775 2.167233 1.094432 4.629771 4.828588 3.958164 4.683310 6.694635 6.107024 5.433604 6.633506 6.130003 5.030757 2.519520 6.576175 5.569518 4.843981 0.000000 3.961273 5.214176 4.164331 5.456776 5.440510 2.768973 4.924757 2.193444 6.001713 3.465394 4.663772 1.096634 2.173831 3.444836 6.181364 6.374033 4.723923 5.671519 6.425638 4.762624 2.541202 6.005779 6.490051 6.882894 5.383022 5.601028 0.000000 3.422516 7.247263 5.911331 7.641640 7.612104 4.688558 6.147151 3.450393 7.911897 3.882692 5.312502 2.176853 1.094547 2.191733 8.053999 8.649931 7.041085 7.634940 8.670599 7.073146 4.872021 7.222267 8.438590 8.683604 7.073187 5.892979 2.530549 0.000000 2.077986 7.633443 6.115664 8.279515 8.238719 5.321671 5.746653 3.894222 8.290932 3.322276 4.503030 3.432483 2.197932 1.097042 8.154914 9.353984 7.988268 8.069572 9.335803 8.016776 5.966929 6.659431 8.981901 8.805786 7.330008 4.613433 4.356000 2.521872 0.000000 1.4365421 0.3872538 0.3655872 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= 168 168 168 168 168 MxSgAt= 29 MxSgA2= 29. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F 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= 33235 LenC2= 6112 LenP2D= 20855. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 5.16D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 168 168 168 168 168 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -558.102518623875 -558.192627842336 -0.090109218460 -558.342758157150 -0.150130314814 -558.346775373563 -0.004017216413 -558.358886190522 -0.012110816960 -558.359327166211 -0.000440975689 -558.359342033068 -0.000014866856 -558.359354633989 -0.000012600921 -558.359505852804 -0.000151218815 -558.359505948812 -0.000000096008 -558.359505997717 -0.000000048905 -558.359506038140 -0.000000040423 -558.359506053423 -0.000000015283 -558.359506053952 -0.000000000528 -558.359506053981 -0.000000000029 -558.359506054009 -0.000000000028 -558.359506054 16 5.563931673056e+02 -2.976007810086e+03 1.021422628392e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247748. IVT= 107348 IEndB= 107348 NGot= 402653184 MDV= 296905457 LenX= 296905457 LenY= 296876116 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.39208137e-01 8.45230580e-01 -7.48562183e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.038390285 -0.009118767 0.004310765 -0.022811151 0.012063248 -0.005282254 -0.010681950 0.025386328 0.000755004 0.004468572 -0.006786165 0.000980196 0.000703562 -0.003847797 -0.003612888 -0.009333428 -0.000115313 -0.000959496 0.022884435 -0.023010482 0.002867544 -0.011297025 0.019934565 -0.001750686 -0.001437628 0.002043340 0.005049610 -0.003433306 -0.000014044 -0.000369009 -0.021484482 -0.031870270 -0.001825002 0.009989551 0.021374113 0.000615326 -0.009507133 0.028740066 -0.001623127 0.010487700 -0.041063254 0.001967962 -0.001962136 -0.006558574 0.001599143 -0.006117321 0.000875195 -0.004329382 0.003501679 0.006715754 -0.002701601 0.002477777 -0.002288890 -0.005573998 -0.006707300 0.000857541 -0.000517770 0.003133568 0.005882247 0.000608317 -0.001671274 0.005585965 -0.000212521 -0.005162428 -0.003572593 -0.000340466 -0.003310792 0.002281039 0.006649753 -0.001874746 -0.007189864 0.000914144 0.006530520 -0.001455459 0.001398428 0.005703206 -0.002600719 0.000668923 -0.004727619 0.004912997 -0.000612238 0.005232217 0.004649416 0.000440597 0.008016647 -0.001809623 0.000884723 0.041063254 0.010905434 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -558.373302790803 -558.373310988074 -0.000008197271 -558.373310789170 0.000000198904 -558.373311052465 -0.000000263296 -558.373311055558 -0.000000003093 -558.373311056243 -0.000000000685 -558.373311056287 -0.000000000045 -558.373311056301 -0.000000000013 -558.373311056 8 5.554060107577e+02 -2.946199159006e+03 1.007126102518e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247748. IVT= 107348 IEndB= 107348 NGot= 402653184 MDV= 296905457 LenX= 296905457 LenY= 296876116 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= 14535 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 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 -13.996155 -9.939703 -9.935802 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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 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.15980 0.83025 0.89119 0.75741 0.94258 1.14448 0.82312 -0.05576 0.23766 0.28231 1.17432 0.81405 0.72158 0.61906 0.85576 0.90525 0.85920 0.08746 0.15983 0.02575 1.17443 0.81392 0.75657 0.41653 0.91020 0.91473 0.74566 -0.15566 -0.33881 0.20609 1.17433 0.81425 0.72584 0.62237 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0.51046 0.28416 0.51004 0.25785 0.51189 0.22974 0.51547 0.24035 0.51386 0.25839 0.51652 0.24477 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 N C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.013051 -0.222257 0.556340 -0.367374 -0.714698 -0.580488 -0.447328 0.415793 -0.692326 -0.080756 -0.307214 -0.336997 -0.185226 -0.370752 0.203617 0.199665 0.197246 0.228759 0.213841 0.210494 0.234858 0.236641 0.214704 0.205380 0.232112 0.258370 0.244180 0.227755 0.238712 0.00000 -7.23240571e-01 8.29464231e-01 -8.56618008e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.8383 2.1083 -0.2177 2.8056 -78.1409 -79.1260 -88.1321 7.9940 0.9106 0.3937 3.6588 2.6737 -6.3324 7.9940 0.9106 0.3937 46.8208 -3.5494 -2.8338 7.2462 20.7886 0.2202 5.9867 -3.1296 -2.3801 -0.0237 -3086.8018 -633.3375 -518.4447 99.5042 36.5258 45.9639 10.9089 7.9539 19.2233 -672.2950 -662.4616 -215.1626 12.7995 2.3159 -6.2021 0 -558.3733111 6.466E-9 2.937E-5 2.72021,1.9878078,-4.7080179,5.9433633,0.6769966,0.2926705 C01 [X(C13H15N1)] -0.7232406 0.8294642 -0.0856618 @ 0.000015053 -0.000016084 0.000003476 0.000098343 0.000021445 0.000012572 -0.000055465 -0.000118775 -0.000001278 -0.000017403 0.000013629 0.000002720 -0.000018149 0.000015612 -0.000008133 0.000007679 0.000090064 -0.000008115 -0.000056802 0.000080356 0.000003839 0.000011180 0.000002151 0.000001999 -0.000003648 -0.000025455 0.000010234 -0.000017306 -0.000063177 0.000002100 0.000082963 0.000007034 0.000012106 -0.000046509 0.000034198 -0.000004404 0.000040472 -0.000024616 0.000004963 0.000028278 0.000043109 0.000003616 -0.000024144 0.000007915 -0.000010900 -0.000021928 -0.000016926 -0.000015454 0.000001869 -0.000008704 -0.000004786 0.000006500 -0.000008253 -0.000019276 -0.000026396 -0.000002255 -0.000005103 0.000002696 -0.000001463 0.000000646 -0.000006908 -0.000019256 -0.000004461 0.000014890 -0.000022907 0.000000877 -0.000002047 0.000018049 0.000016747 -0.000010954 0.000001133 -0.000000874 0.000016598 -0.000003151 0.000005222 -0.000031877 -0.000014081 -0.000001631 0.000005849 0.000002281 -0.000000951 -0.000002398 0.000023271 0.000000703 0.000009565 -0.000015142 0.000003547 170.14579999999995 AuxInfo=1/0/N:9,5,4,13,12,7,11,14,6,2,3,8,10,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.2/rA:29N2CC3CCC3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s3;s6;s4;s1s8;s7s10;s8;s12;s1s13;s2;s4;s4;s5;s5;s5;s6;s7;s9;s9;s9;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000103401 EM64L-G09RevD.01 29-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C13H15N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 170.14579999999995 0 1 AuxInfo=1/0/N:9,5,4,13,12,7,11,14,6,2,3,8,10,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.2/rA:29N2CC3CCC3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s3;s6;s4;s1s8;s7s10;s8;s12;s1s13;s2;s4;s4;s5;s5;s5;s6;s7;s9;s9;s9;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1395.inp" -scrdir="/scratch/" chk=000103401-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000103401 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000136 0.000043 0.092546 0.025808 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.623807e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 825.2937359399 170 396 170 50 50 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 170.14579999999995 AuxInfo=1/0/N:9,5,4,13,12,7,11,14,6,2,3,8,10,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.2/rA:29N2CC3CCC3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s3;s6;s4;s1s8;s7s10;s8;s12;s1s13;s2;s4;s4;s5;s5;s5;s6;s7;s9;s9;s9;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.797033 0.000000 4.266216 1.531572 0.000000 6.571905 1.557707 2.566531 0.000000 6.530595 1.552484 2.545199 2.558106 0.000000 3.779156 2.560394 1.401860 3.169464 3.150995 0.000000 3.707032 2.572410 1.436902 3.663683 3.630594 2.438316 0.000000 2.494993 3.882488 2.470401 4.504108 4.475430 1.430082 2.831741 0.000000 6.567264 2.597756 3.128162 1.543193 3.951632 3.797354 3.786249 4.861905 0.000000 1.391937 4.406069 2.874828 5.216406 5.178375 2.487350 2.451932 1.450652 5.315646 0.000000 2.426679 3.867178 2.475212 4.847325 4.807712 2.838634 1.396505 2.477606 4.832838 1.429897 0.000000 2.864640 5.080129 3.798271 5.507495 5.482200 2.519811 4.265087 1.434361 5.901791 2.464902 3.769727 0.000000 2.454951 6.308491 4.914318 6.791762 6.760148 3.775146 5.067475 2.444635 7.036039 2.789558 4.219447 1.395668 0.000000 1.346787 6.562473 5.054390 7.204505 7.165820 4.225226 4.792621 2.797262 7.280122 2.340970 3.644470 2.438397 1.434067 0.000000 6.195917 1.109764 2.145069 2.162441 2.165170 3.439537 2.593015 4.615393 2.775821 4.841613 3.988698 5.924536 7.058775 7.124527 0.000000 7.634018 2.175048 3.502764 1.108674 2.698533 4.154817 4.558118 5.536763 2.180843 6.263516 5.824898 6.508019 7.824625 8.272620 2.513382 0.000000 6.474323 2.187338 2.810635 1.108908 2.827359 2.887556 4.106771 4.196091 2.182923 5.168437 5.106133 4.958522 6.294973 6.908132 3.081066 1.774421 0.000000 6.347646 2.208146 2.779297 3.528511 1.104696 3.428536 3.553360 4.549348 4.787870 5.066194 4.624845 5.590974 6.758965 7.040309 2.530677 3.728424 3.837819 0.000000 7.605469 2.199972 3.505354 2.796639 1.105890 4.186242 4.517083 5.548007 4.202595 6.241470 5.780231 6.535397 7.836837 8.260164 2.496076 2.474998 3.189921 1.791801 0.000000 6.503262 2.206109 2.847049 2.825916 1.106086 2.932363 4.133045 4.234076 4.303033 5.199727 5.132707 4.995627 6.327980 6.938349 3.097418 3.039378 2.644911 1.785383 1.786983 0.000000 4.665865 2.777375 2.172173 3.042779 3.039568 1.098033 3.442746 2.177814 3.922059 3.474168 3.936576 2.747320 4.132561 4.880947 3.832265 3.906758 2.422277 3.526060 3.977819 2.473834 0.000000 4.586128 2.753090 2.185168 3.869740 3.840090 3.425082 1.096953 3.928630 3.867779 3.445268 2.161311 5.362037 6.136536 5.763186 2.306880 4.597206 4.558801 3.706284 4.536206 4.578618 4.342265 0.000000 7.382701 3.555116 4.131510 2.198302 4.749855 4.599719 4.853282 5.629969 1.105324 6.185790 5.822774 6.510852 7.645110 7.989512 3.788409 2.521776 2.526954 5.683871 4.869909 4.969939 4.544530 4.960626 0.000000 6.958218 2.861638 3.511031 2.197442 4.245478 4.471065 3.846193 5.498535 1.106695 5.719811 4.973240 6.671070 7.745113 7.823374 2.586583 2.545699 3.108902 4.958831 4.373625 4.833406 4.754193 3.611903 1.786483 0.000000 5.654343 2.875294 2.820133 2.199480 4.334286 3.321987 3.297957 4.138588 1.104867 4.487654 4.104193 5.162514 6.187000 6.354748 3.147656 3.108071 2.550988 5.047766 4.821907 4.599416 3.630012 3.564903 1.787149 1.785740 0.000000 2.617460 4.754861 3.476801 5.753614 5.711523 3.932908 2.183241 3.459140 5.587775 2.167233 1.094432 4.629771 4.828588 3.958164 4.683310 6.694635 6.107023 5.433605 6.633506 6.130002 5.030758 2.519521 6.576175 5.569518 4.843981 0.000000 3.961273 5.214176 4.164332 5.456776 5.440510 2.768973 4.924757 2.193444 6.001713 3.465394 4.663772 1.096635 2.173831 3.444836 6.181364 6.374034 4.723923 5.671519 6.425637 4.762625 2.541202 6.005779 6.490051 6.882895 5.383022 5.601028 0.000000 3.422516 7.247263 5.911331 7.641640 7.612103 4.688558 6.147150 3.450392 7.911896 3.882691 5.312501 2.176853 1.094547 2.191734 8.053998 8.649931 7.041084 7.634939 8.670598 7.073146 4.872021 7.222267 8.438590 8.683604 7.073186 5.892979 2.530548 0.000000 2.077986 7.633443 6.115664 8.279515 8.238719 5.321671 5.746652 3.894222 8.290931 3.322276 4.503030 3.432483 2.197932 1.097041 8.154914 9.353984 7.988267 8.069572 9.335803 8.016776 5.966929 6.659432 8.981901 8.805785 7.330008 4.613432 4.356000 2.521872 0.000000 C13H15N C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 170.14579999999995 AuxInfo=1/0/N:9,5,4,13,12,7,11,14,6,2,3,8,10,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.2/rA:29N2CC3CCC3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s3;s6;s4;s1s8;s7s10;s8;s12;s1s13;s2;s4;s4;s5;s5;s5;s6;s7;s9;s9;s9;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4365422 0.3872538 0.3655872 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= 33235 LenC2= 6112 LenP2D= 20855. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 5.16D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 167 168 168 168 168 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -558.138005220479 -558.218808438583 -0.080803218104 -558.357107512363 -0.138299073779 -558.360252246984 -0.003144734622 -558.372745551072 -0.012493304088 -558.373210121673 -0.000464570600 -558.373227904521 -0.000017782848 -558.373233556092 -0.000005651571 -558.373234966632 -0.000001410540 -558.373293270905 -0.000058304274 -558.373293393795 -0.000000122890 -558.373293378906 0.000000014888 -558.373293475867 -0.000000096961 -558.373293481631 -0.000000005763 -558.373293482141 -0.000000000511 -558.373293482176 -0.000000000035 -558.373293482186 -0.000000000010 -558.373293482 17 5.554061461959e+02 -2.946199447550e+03 1.007126271932e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=108248032. IVT= 107632 IEndB= 107632 NGot= 402653184 MDV= 296905173 LenX= 296905173 LenY= 296875832 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652720 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=108148936. 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 6.67D-15 1.11D-09 XBig12= 4.93D+02 1.52D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 6.67D-15 1.11D-09 XBig12= 1.14D+02 2.00D+00. 87 vectors produced by pass 2 Test12= 6.67D-15 1.11D-09 XBig12= 4.81D-01 5.25D-02. 87 vectors produced by pass 3 Test12= 6.67D-15 1.11D-09 XBig12= 1.13D-04 1.29D-03. 49 vectors produced by pass 4 Test12= 6.67D-15 1.11D-09 XBig12= 1.80D-08 1.45D-05. 5 vectors produced by pass 5 Test12= 6.67D-15 1.11D-09 XBig12= 1.34D-12 1.06D-07. 2 vectors produced by pass 6 Test12= 6.67D-15 1.11D-09 XBig12= 1.10D-15 6.17D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 404 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 148.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 215.039 9.947 141.423 -11.633 -4.740 88.968 406.607 27.119 311.826 -32.771 -19.721 131.596 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1369.500S 2017-07-29T21:47:59.000+02:00 -13.99615 -9.93969 -9.93579 -9.92438 -9.92317 -9.91790 -9.91635 -9.91000 -9.90967 -9.90872 -9.90587 -9.89528 -9.88691 -9.88044 -0.86263 -0.77999 -0.73662 -0.72813 -0.67893 -0.67053 -0.65041 -0.58972 -0.57368 -0.55858 -0.54745 -0.51196 -0.47445 -0.46262 -0.44446 -0.41638 -0.39304 -0.38961 -0.38683 -0.38130 -0.36736 -0.36612 -0.36257 -0.35770 -0.34303 -0.32325 -0.31285 -0.30634 -0.30205 -0.28702 -0.28387 -0.27891 -0.27470 -0.22645 -0.20658 -0.20090 -0.08431 -0.04775 -0.02137 0.03836 0.08102 0.09157 0.09864 0.10846 0.10886 0.12052 0.12408 0.12968 0.13506 0.13774 0.15173 0.15994 0.16489 0.17110 0.18162 0.18577 0.18841 0.19066 0.19490 0.19958 0.21102 0.22040 0.22145 0.23608 0.23962 0.25166 0.26103 0.26678 0.27385 0.28366 0.28943 0.31260 0.32064 0.32278 0.32448 0.32980 0.33605 0.34724 0.35623 0.36356 0.36475 0.37362 0.38000 0.38313 0.39070 0.40383 0.41085 0.41209 0.42129 0.43434 0.44408 0.45075 0.46743 0.46917 0.48368 0.49532 0.52429 0.52987 0.54905 0.56079 0.57964 0.58195 0.58982 0.62644 0.63877 0.65105 0.66491 0.66751 0.69624 0.72721 0.74860 0.77751 0.84327 0.87266 0.88569 0.89372 0.92655 0.93740 0.95616 0.96810 0.98821 1.00445 1.01214 1.04872 1.06419 1.07247 1.10182 1.10378 1.12317 1.13502 1.14406 1.15190 1.17330 1.19529 1.22483 1.23562 1.32069 1.34996 1.38973 1.40793 1.45949 1.50097 22.29785 22.45963 22.52131 22.54620 22.58852 22.59776 22.62273 22.65444 22.66110 22.68859 22.72297 22.74423 22.79161 31.54775 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 N C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.013081 -0.222657 0.556393 -0.367300 -0.714513 -0.580302 -0.447373 0.415648 -0.692254 -0.080762 -0.307127 -0.336932 -0.185280 -0.370688 0.203689 0.199673 0.197248 0.228749 0.213824 0.210467 0.234811 0.236644 0.214694 0.205367 0.232090 0.258347 0.244147 0.227766 0.238712 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 N C C C C C C C C C C C C C -0.013081 -0.018968 0.556393 0.029622 -0.061473 -0.345492 -0.210730 0.415648 -0.040103 -0.080762 -0.048780 -0.092785 0.042486 -0.131976 0.00000 7.24783356e-01 -8.32550324e-01 1.18304153e-02 2.15038570e+02 9.94676606e+00 1.41423118e+02 -1.16330654e+01 -4.74019708e+00 8.89675648e+01 -13.4177 -9.2407 -4.7896 -0.0006 -0.0004 0.0006 19.2585 55.5153 106.0594 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.6672 55.4785 106.0177 154.7895 166.6327 176.4868 212.9663 230.3435 239.9139 314.7281 359.8693 400.1077 423.5430 444.3698 479.2210 508.2446 528.0264 556.4153 611.2037 670.6812 675.2548 751.7182 782.2654 793.6149 809.9241 836.7458 853.7387 885.8228 900.7306 935.4481 940.0524 961.3245 981.4974 987.4645 999.9110 1026.4166 1028.4385 1081.6144 1098.0826 1117.4123 1126.9717 1155.3646 1185.9279 1225.1460 1236.6681 1252.5853 1261.1513 1289.2703 1327.0808 1334.8473 1349.1078 1371.9979 1387.0024 1389.7634 1403.2997 1423.2189 1456.7921 1464.0362 1474.4242 1476.6239 1477.6234 1484.1325 1498.0355 1553.1178 1587.8249 1629.7266 2968.9700 2975.6343 2976.4952 2978.1575 3024.0660 3069.6903 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