Gaussian 09 GINC-KIMIK2034 CBGUSER 000287981 EM64L-G09RevD.01 15-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 146.12439999999998 0 1 AuxInfo=1/0/N:6,12,10,11,8,9,3,4,5,2,7,1/E:(3,4)(5,6)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,11.3/rA:27NCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s1s2;s1s2;s1;s2;s5;s7;s7;s8;s9;s10s11;s2;s3;s3;s4;s4;s5;s5;s6;s6;s6;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12969.inp" -scrdir="/scratch/" chk=000287981.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000287981 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 14 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 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 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 (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 1 1 1 2 2 2 2 3 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 3 4 5 3 4 6 13 14 15 16 17 7 18 19 20 21 22 8 9 10 23 11 24 12 25 12 26 27 1.5167 1.5163 1.4912 1.5565 1.5556 1.5146 1.1062 1.1018 1.0967 1.0974 1.1017 1.5102 1.1125 1.1172 1.0962 1.0964 1.0983 1.4025 1.4035 1.3983 1.0874 1.3964 1.0913 1.3978 1.0883 1.3993 1.0885 1.0875 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 3 3 3 4 4 6 1 1 1 2 2 14 1 1 1 2 2 16 1 1 1 7 7 18 2 2 2 20 20 21 5 5 8 7 7 10 7 7 11 8 8 12 9 9 12 10 10 11 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 4 5 5 4 6 13 6 13 13 2 14 15 14 15 15 2 16 17 16 17 17 7 18 19 18 19 19 20 21 22 21 22 22 8 9 9 10 23 23 11 24 24 12 25 25 12 26 26 11 27 27 90.5914 114.2668 115.0172 87.686 115.7666 112.8295 115.8162 112.8702 110.3213 90.7999 109.6696 116.844 115.3454 115.0121 108.4481 90.8466 116.45 109.7458 115.2652 115.5209 108.3067 110.388 113.4536 106.7828 110.7265 108.9386 106.3062 111.3706 111.28 111.7514 107.6874 107.2996 107.2241 119.9517 120.3618 119.6762 120.0047 120.3404 119.6548 120.0738 119.3907 120.5318 120.2378 119.7907 119.9715 120.1978 119.8519 119.9504 119.8091 120.1216 120.0694 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 4 4 4 5 5 5 3 3 3 5 5 5 3 3 3 4 4 4 4 4 4 6 6 6 13 13 13 3 3 3 6 6 6 13 13 13 3 3 3 4 4 4 13 13 13 1 1 18 18 19 19 5 5 9 9 5 5 8 8 7 7 23 23 7 7 24 24 8 8 25 25 9 9 26 26 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 2 2 2 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 2 14 15 2 14 15 2 16 17 2 16 17 7 18 19 7 18 19 1 14 15 1 14 15 1 14 15 1 16 17 1 16 17 1 16 17 20 21 22 20 21 22 20 21 22 8 9 8 9 8 9 10 23 10 23 11 24 11 24 12 25 12 25 12 26 12 26 11 27 11 27 10 27 10 27 -2.1142 -119.4778 116.6357 -120.0548 122.5816 -1.3049 2.1153 -116.839 119.7034 119.3979 0.4435 -123.0141 169.6888 44.7427 -72.034 66.8105 -58.1355 -174.9123 2.0623 114.34 -118.2595 -115.6126 -3.3349 124.0656 115.9541 -131.7682 -4.3677 -2.0629 117.9079 -114.4878 115.5663 -124.4629 3.1414 -115.9159 4.0549 131.6593 -69.6331 170.1991 50.3621 -170.219 69.6132 -50.2238 60.0231 -60.1446 -179.9816 -133.2539 47.9199 -6.7682 174.4055 109.7971 -69.0291 -178.6015 1.3355 0.2329 -179.8302 178.7868 -1.9089 -0.0427 179.2616 -0.2081 179.8475 179.8545 -0.0899 -0.1735 179.8591 -179.4697 0.5629 -0.008 -179.9729 179.9363 -0.0286 0.199 -179.836 -179.8336 0.1313 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 162 162 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 27 27 27 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5253 NPrTT= 26403 LenC2= 4942 LenP2D= 17028. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 9.83D-04 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00165 0.00285 0.00452 0.00573 0.01487 0.02044 0.02073 0.02087 0.02101 0.02105 0.02113 0.02115 0.02120 0.02146 0.02447 0.03283 0.04194 0.04609 0.04794 0.04942 0.05149 0.05618 0.05725 0.05866 0.06267 0.06682 0.07389 0.07511 0.08549 0.09748 0.10197 0.11827 0.13322 0.15686 0.15986 0.15996 0.16000 0.16004 0.16017 0.16049 0.16395 0.19261 0.21991 0.22004 0.23050 0.23657 0.24136 0.24594 0.25781 0.29116 0.29199 0.31331 0.31590 0.32035 0.32641 0.33077 0.33486 0.33567 0.33663 0.33968 0.34018 0.34098 0.34195 0.34350 0.34747 0.34992 0.35045 0.35110 0.35193 0.41639 0.41713 0.44834 0.45702 0.45762 0.47985 RFO step: Lambda=-4.80956578D-08. 1 2 3 0.00205344 0.00000228 0.00000000 0.00000409 0.00000388 0.00000388 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 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 D73 D74 D75 2.84703 2.85096 2.77876 2.96750 2.96740 2.90183 2.08424 2.08888 2.10683 2.10630 2.08697 2.88497 2.11973 2.09776 2.09064 2.09034 2.08870 2.67822 2.67887 2.67167 2.07446 2.66979 2.07016 2.67235 2.07155 2.67377 2.07178 2.07118 1.58447 2.07166 2.08121 1.50511 2.00117 1.99567 2.00092 1.99733 1.93203 1.55261 2.00046 1.97832 2.04734 1.95559 1.90978 1.55135 1.97297 2.00092 1.96535 2.04867 1.90557 1.96726 1.95574 1.86757 1.90215 1.90982 1.85744 1.94056 1.93953 1.92512 1.88235 1.88728 1.88711 2.10173 2.10679 2.07438 2.10688 2.08632 2.08998 2.10399 2.06406 2.11513 2.09614 2.09217 2.09486 2.09941 2.09089 2.09289 2.08552 2.09789 2.09976 -0.30314 -2.39330 1.68033 -2.47375 1.71928 -0.49028 0.30316 -1.68958 2.39427 2.46597 0.47323 -1.72610 -3.10324 1.02661 -1.00302 1.27880 -0.87454 -2.90417 0.29151 2.33972 -1.71307 -1.72336 0.32485 2.55524 2.30162 -1.93336 0.29703 -0.29110 1.70871 -2.33945 1.72400 -2.55937 -0.32435 -2.29960 -0.29979 1.93524 -1.24183 2.94439 0.85172 -2.94416 1.24207 -0.85061 1.04752 -1.04944 3.14107 -2.60884 0.55878 -0.42601 2.74161 1.59857 -1.51699 -3.10451 0.03853 0.01153 -3.12861 3.10910 -0.03769 -0.00687 3.12953 -0.00828 3.14008 3.13186 -0.00297 -0.00106 3.14025 -3.13730 0.00401 0.00020 -3.13653 3.13501 -0.00171 0.00443 3.14115 -3.13687 -0.00015 0.00001 0.00001 -0.00001 0.00003 0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00002 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00001 0.00004 0.00000 0.00000 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00003 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00001 -0.00003 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00001 0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -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 0.00020 0.00020 0.00005 0.00000 -0.00004 0.00001 0.00005 0.00001 -0.00006 -0.00007 0.00004 -0.00004 0.00004 -0.00005 0.00001 -0.00001 0.00003 -0.00001 0.00002 -0.00002 0.00004 -0.00001 0.00002 0.00003 0.00000 0.00002 0.00001 0.00001 -0.00004 -0.00034 -0.00017 0.00011 0.00042 -0.00039 0.00040 -0.00039 -0.00011 0.00025 -0.00028 -0.00003 -0.00021 0.00024 0.00004 0.00026 -0.00008 -0.00018 0.00016 -0.00025 0.00010 0.00007 0.00015 -0.00001 -0.00023 0.00000 0.00002 -0.00011 -0.00008 0.00019 0.00003 -0.00001 -0.00001 0.00002 -0.00002 0.00000 0.00002 -0.00004 0.00002 -0.00001 -0.00003 0.00003 -0.00002 -0.00001 0.00003 -0.00001 -0.00002 0.00003 0.00001 -0.00001 0.00000 0.00110 0.00127 0.00148 0.00146 0.00163 0.00184 -0.00109 -0.00137 -0.00129 -0.00160 -0.00188 -0.00180 0.00021 0.00035 0.00025 0.00065 0.00079 0.00070 -0.00103 -0.00126 -0.00116 -0.00159 -0.00182 -0.00172 -0.00146 -0.00169 -0.00158 0.00103 0.00109 0.00116 0.00161 0.00167 0.00174 0.00147 0.00152 0.00159 0.00030 0.00040 0.00034 -0.00027 -0.00017 -0.00023 0.00002 0.00012 0.00006 0.00038 0.00032 0.00045 0.00039 0.00034 0.00028 0.00010 0.00004 0.00015 0.00009 -0.00008 -0.00033 -0.00014 -0.00038 -0.00005 0.00000 0.00002 0.00007 0.00002 0.00007 0.00027 0.00033 -0.00007 0.00001 -0.00013 -0.00004 0.00009 0.00000 0.00003 -0.00005 0.00002 0.00000 -0.00010 0.00004 0.00004 -0.00011 -0.00003 -0.00002 -0.00001 0.00002 -0.00005 0.00001 0.00001 0.00007 -0.00001 0.00001 -0.00002 0.00001 -0.00002 0.00001 -0.00003 0.00000 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00012 -0.00022 -0.00002 0.00009 0.00008 -0.00006 0.00009 -0.00008 -0.00008 -0.00005 0.00009 -0.00005 0.00009 -0.00016 0.00005 -0.00004 0.00006 0.00001 -0.00018 0.00009 0.00004 0.00014 -0.00012 0.00008 0.00006 -0.00009 -0.00009 0.00006 0.00001 0.00010 -0.00003 -0.00008 -0.00008 -0.00010 0.00005 0.00006 -0.00004 0.00003 0.00001 -0.00004 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0.00021 0.00050 -0.00046 0.00049 -0.00047 -0.00018 0.00022 -0.00019 -0.00008 -0.00012 0.00008 0.00010 0.00024 -0.00002 -0.00018 -0.00003 -0.00016 0.00015 0.00021 0.00003 0.00008 -0.00017 -0.00009 -0.00007 -0.00005 -0.00007 0.00030 -0.00001 -0.00009 -0.00009 -0.00008 0.00002 0.00006 -0.00002 0.00000 0.00003 -0.00005 -0.00008 0.00012 -0.00002 0.00000 0.00002 -0.00001 0.00002 -0.00001 0.00004 -0.00002 -0.00002 0.00129 0.00136 0.00147 0.00169 0.00175 0.00186 -0.00129 -0.00137 -0.00140 -0.00199 -0.00206 -0.00209 -0.00008 -0.00003 -0.00001 0.00038 0.00043 0.00045 -0.00122 -0.00135 -0.00125 -0.00194 -0.00207 -0.00197 -0.00171 -0.00184 -0.00173 0.00122 0.00130 0.00134 0.00195 0.00202 0.00206 0.00170 0.00177 0.00181 0.00028 0.00037 0.00034 -0.00049 -0.00040 -0.00044 -0.00009 -0.00001 -0.00004 -0.00036 -0.00045 -0.00030 -0.00039 -0.00053 -0.00063 0.00012 0.00005 0.00021 0.00014 -0.00011 -0.00013 -0.00020 -0.00022 -0.00009 -0.00002 -0.00003 0.00004 0.00007 0.00009 0.00009 0.00011 -0.00004 -0.00001 -0.00011 -0.00008 0.00005 0.00002 0.00003 0.00000 2.84724 2.85116 2.77870 2.96754 2.96740 2.90173 2.08425 2.08887 2.10676 2.10624 2.08696 2.88494 2.11978 2.09778 2.09065 2.09035 2.08870 2.67822 2.67887 2.67166 2.07447 2.66978 2.07017 2.67236 2.07155 2.67379 2.07178 2.07118 1.58457 2.07109 2.08102 1.50533 2.00166 1.99521 2.00141 1.99686 1.93185 1.55284 2.00026 1.97824 2.04722 1.95566 1.90987 1.55159 1.97295 2.00074 1.96532 2.04851 1.90571 1.96747 1.95577 1.86765 1.90198 1.90973 1.85737 1.94051 1.93947 1.92541 1.88235 1.88719 1.88701 2.10165 2.10681 2.07444 2.10686 2.08631 2.09001 2.10394 2.06398 2.11525 2.09611 2.09217 2.09488 2.09940 2.09091 2.09287 2.08556 2.09787 2.09974 -0.30185 -2.39193 1.68180 -2.47206 1.72103 -0.48842 0.30187 -1.69095 2.39288 2.46398 0.47117 -1.72819 -3.10332 1.02658 -1.00303 1.27918 -0.87411 -2.90372 0.29028 2.33837 -1.71432 -1.72530 0.32278 2.55328 2.29991 -1.93520 0.29530 -0.28988 1.71001 -2.33812 1.72595 -2.55735 -0.32229 -2.29790 -0.29801 1.93704 -1.24155 2.94476 0.85205 -2.94465 1.24166 -0.85105 1.04743 -1.04944 3.14103 -2.60919 0.55833 -0.42631 2.74122 1.59804 -1.51762 -3.10439 0.03858 0.01175 -3.12846 3.10899 -0.03782 -0.00707 3.12931 -0.00837 3.14006 3.13183 -0.00292 -0.00098 3.14034 -3.13720 0.00412 0.00016 -3.13654 3.13490 -0.00179 0.00448 3.14117 -3.13684 -0.00015 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000038 0.000010 0.009975 0.002053 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.357754e-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 1 1 1 2 2 2 2 3 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 3 4 5 3 4 6 13 14 15 16 17 7 18 19 20 21 22 8 9 10 23 11 24 12 25 12 26 27 1.5066 1.5087 1.4705 1.5703 1.5703 1.5356 1.1029 1.1054 1.1149 1.1146 1.1044 1.5267 1.1217 1.1101 1.1063 1.1062 1.1053 1.4173 1.4176 1.4138 1.0978 1.4128 1.0955 1.4141 1.0962 1.4149 1.0963 1.096 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 3 3 4 3 3 3 4 4 6 1 1 1 2 2 14 1 1 1 2 2 16 1 1 1 7 7 18 2 2 2 20 20 21 5 5 8 7 7 10 7 7 11 8 8 12 9 9 12 10 10 11 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 4 5 5 4 6 13 6 13 13 2 14 15 14 15 15 2 16 17 16 17 17 7 18 19 18 19 19 20 21 22 21 22 22 8 9 9 10 23 23 11 24 24 12 25 25 12 26 26 11 27 27 90.7836 118.6972 119.2447 86.2367 114.6585 114.3434 114.6444 114.4388 110.6972 88.9582 114.6177 113.3493 117.304 112.0468 109.4221 88.8858 113.0427 114.6444 112.6063 117.3803 109.1809 112.7158 112.0557 107.0039 108.9854 109.4248 106.4235 111.1857 111.1269 110.3011 107.8509 108.1329 108.1233 120.4203 120.71 118.8533 120.7155 119.5372 119.7473 120.5496 118.2617 121.188 120.0998 119.8725 120.0266 120.2871 119.7993 119.9136 119.4916 120.2005 120.3073 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 4 4 4 5 5 5 3 3 3 5 5 5 3 3 3 4 4 4 4 4 4 6 6 6 13 13 13 3 3 3 6 6 6 13 13 13 3 3 3 4 4 4 13 13 13 1 1 18 18 19 19 5 5 9 9 5 5 8 8 7 7 23 23 7 7 24 24 8 8 25 25 9 9 26 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 2 2 2 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 2 14 15 2 14 15 2 16 17 2 16 17 7 18 19 7 18 19 1 14 15 1 14 15 1 14 15 1 16 17 1 16 17 1 16 17 20 21 22 20 21 22 20 21 22 8 9 8 9 8 9 10 23 10 23 11 24 11 24 12 25 12 25 12 26 12 26 11 27 11 27 10 27 10 -17.3686 -137.1257 96.276 -141.7355 98.5074 -28.0908 17.3697 -96.8058 137.1817 141.2896 27.1142 -98.8983 -177.8028 58.8203 -57.469 73.2696 -50.1073 -166.3966 16.7022 134.0559 -98.1519 -98.7413 18.6124 146.4046 131.8729 -110.7734 17.0187 -16.6789 97.9019 -134.0408 98.7782 -146.641 -18.5837 -131.7573 -17.1765 110.8808 -71.1518 168.7013 48.7998 -168.688 71.1651 -48.7363 60.0185 -60.1283 179.9702 -149.4753 32.016 -24.4085 157.0828 91.5914 -86.9173 -177.8753 2.2078 0.6609 -179.256 178.1383 -2.1596 -0.3935 179.3087 -0.4744 179.9133 179.4423 -0.17 -0.0605 179.9228 -179.7538 0.2295 0.0112 -179.7098 179.6229 -0.0981 0.254 179.9747 -179.7293 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 146.12439999999998 AuxInfo=1/0/N:6,12,10,11,8,9,3,4,5,2,7,1/E:(3,4)(5,6)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,11.3/rA:27NCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s1s2;s1s2;s1;s2;s5;s7;s7;s8;s9;s10s11;s2;s3;s3;s4;s4;s5;s5;s6;s6;s6;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.188358 0.000000 1.516717 1.556460 0.000000 1.516301 1.555646 2.155708 0.000000 1.491159 3.319229 2.526463 2.536744 0.000000 3.308914 1.514615 2.601195 2.601208 4.657350 0.000000 2.464417 4.314139 3.839299 3.070462 1.510210 5.552835 0.000000 3.634608 5.139525 4.869582 3.904687 2.522411 6.467405 1.402463 0.000000 2.941783 4.909659 4.438916 3.548908 2.528470 5.885611 1.403476 2.426041 0.000000 4.781690 6.295817 6.128117 4.918474 3.808061 7.519664 2.425553 1.398256 2.796567 0.000000 4.278033 6.107089 5.790471 4.638698 3.811053 7.023505 2.425655 2.797601 1.396385 2.420068 0.000000 5.043987 6.716660 6.519191 5.230275 4.313549 7.767824 2.803533 2.424378 2.423559 1.397831 1.399318 0.000000 2.952971 1.106163 2.232077 2.231858 3.731119 2.163641 4.748598 5.325812 5.567698 6.523555 6.719033 7.139981 0.000000 2.153939 2.259387 1.101823 2.923343 3.270418 2.712506 4.527071 5.701210 4.875037 6.904400 6.239305 7.136362 3.069489 0.000000 2.237255 2.251368 1.096668 2.949187 2.652403 3.397284 4.127266 4.989961 4.960154 6.342320 6.317165 6.911201 2.450658 1.783659 0.000000 2.232872 2.254222 2.948636 1.097379 2.661373 3.402498 2.901560 3.345565 3.617267 4.314038 4.524409 4.824081 2.455100 3.873516 3.475721 0.000000 2.154430 2.260636 2.925680 1.101671 3.282326 2.715863 3.478247 4.372710 3.540692 5.152965 4.467044 5.196202 3.070305 3.404415 3.875598 1.782524 0.000000 2.186691 3.355617 2.736512 2.842603 1.112468 4.836069 2.169675 2.613353 3.447681 4.009159 4.594318 4.820147 3.424828 3.672327 2.502369 2.680433 3.796442 0.000000 2.105633 4.015075 2.843053 3.462176 1.117183 5.261105 2.150348 3.175436 2.887022 4.379293 4.175286 4.783375 4.477943 3.312390 2.788063 3.744477 4.139038 1.784260 0.000000 4.023755 2.169268 2.953377 3.540721 5.306398 1.096192 6.372608 7.291007 6.778779 8.422712 7.981364 8.732765 2.518281 2.874805 3.515506 4.307468 3.782605 5.385273 5.780506 0.000000 4.022870 2.168332 3.540439 2.952326 5.309616 1.096444 6.019726 6.796665 6.332674 7.743091 7.336564 7.988175 2.517837 3.779171 4.302250 3.521126 2.876051 5.429457 6.050653 1.770358 0.000000 3.286346 2.175575 2.816337 2.815835 4.758074 1.098265 5.549339 6.618489 5.626796 7.589252 6.740898 7.645939 3.090206 2.599071 3.787368 3.790644 2.602313 5.172839 5.256913 1.767436 1.766782 0.000000 3.938446 5.145061 4.919095 4.132153 2.731070 6.573410 2.165675 1.087428 3.414830 2.154583 3.885002 3.406557 5.111095 5.858607 4.834379 3.440226 4.801917 2.354736 3.392405 7.305860 6.893120 6.890013 0.000000 2.699492 4.707787 4.109613 3.495499 2.725498 5.494776 2.159614 3.411832 1.091282 3.887789 2.165426 3.415665 5.530761 4.312029 4.759690 3.882496 3.349725 3.799288 2.884688 6.346912 6.036385 5.065460 4.313303 0.000000 5.711392 7.064506 6.980241 5.738584 4.677693 8.324444 3.410634 2.156765 3.884877 1.088310 3.406887 2.158312 7.160927 7.822845 7.108166 4.998875 6.019689 4.682484 5.255546 9.213705 8.479935 8.480412 2.476995 4.976093 0.000000 4.950289 6.763409 6.447490 5.307812 4.682793 7.513719 3.411342 3.886120 2.155911 3.406703 1.088521 2.159599 7.475739 6.756506 7.068920 5.319314 4.948899 5.558022 4.952432 8.485940 7.810007 7.091149 4.973517 2.492616 4.306327 0.000000 6.098159 7.722108 7.582948 6.208607 5.400981 8.719124 3.890992 3.409828 3.408535 2.159205 2.159989 1.087460 8.139187 8.183191 7.994841 5.768116 6.084280 5.886630 5.847273 9.712320 8.874041 8.569085 4.303481 4.314216 2.487244 2.487633 0.000000 2.4573454 0.4392886 0.4278769 -9.90070 -9.89641 -9.89536 -9.89500 -9.89482 -9.89012 -9.87836 -0.84904 -0.77682 -0.71380 -0.67505 -0.67038 -0.62133 -0.60635 -0.56082 -0.53996 -0.51719 -0.48004 -0.45806 -0.43998 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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 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.15962 0.83057 0.85247 0.78069 0.89887 1.02505 1.02396 0.10696 0.21397 0.17213 1.17432 0.81418 0.73116 0.53436 0.86794 0.87206 0.88099 0.03265 0.09769 0.05565 1.17436 0.81418 0.73935 0.62071 0.78319 0.90690 0.93265 0.07178 0.17183 0.24759 1.17436 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-69.9246 -1.0550 3.0589 2.0658 2.7111 -2.7488 0.0378 -1.0550 3.0589 2.0658 -27.3407 -2.6613 -6.9871 -8.7867 11.3097 -10.5994 -9.3974 -1.0904 0.8765 -8.2199 -2906.2168 -344.4796 -433.4512 14.1027 130.5396 70.6542 -2.2551 87.4910 4.5986 -548.0455 -565.2241 -120.6804 16.6399 18.5236 25.6308 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 0 146.12439999999998 AuxInfo=1/0/N:6,12,10,11,8,9,3,4,5,2,7,1/E:(3,4)(5,6)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,11.3/rA:27NCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s1s2;s1s2;s1;s2;s5;s7;s7;s8;s9;s10s11;s2;s3;s3;s4;s4;s5;s5;s6;s6;s6;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.156320 0.000000 1.506584 1.570333 0.000000 1.508664 1.570279 2.146633 0.000000 1.470454 3.475529 2.561168 2.570191 0.000000 3.102205 1.535584 2.614586 2.614334 4.565643 0.000000 2.495336 4.510367 3.898250 3.236061 1.526660 5.404825 0.000000 3.754637 5.647233 5.060674 4.292322 2.555463 6.674385 1.417252 0.000000 2.909549 4.792847 4.383221 3.540956 2.559442 5.307504 1.417596 2.440744 0.000000 4.913484 6.780116 6.316110 5.331261 3.858829 7.665292 2.460545 1.413789 2.823625 0.000000 4.298654 6.082314 5.784422 4.742077 3.859363 6.504802 2.457949 2.819737 1.412792 2.443728 0.000000 5.136910 6.970697 6.624925 5.523423 4.373170 7.596304 2.846916 2.450296 2.452389 1.414148 1.414901 0.000000 3.047918 1.102930 2.260586 2.261699 4.171899 2.184408 5.272988 6.262103 5.712175 7.438172 6.977068 7.754860 0.000000 2.208875 2.297894 1.105388 3.075431 3.194162 2.775246 4.481341 5.724775 4.790913 6.938918 6.188388 7.140336 3.014266 0.000000 2.200953 2.241259 1.114885 2.745589 2.725529 3.511700 4.212452 5.155665 4.991440 6.511444 6.379823 7.038521 2.462157 1.812304 0.000000 2.198817 2.248041 2.747898 1.114604 2.729237 3.517157 3.349275 4.082918 3.964153 5.158155 5.059860 5.579393 2.473857 3.814628 2.935758 0.000000 2.210255 2.297936 3.074821 1.104378 3.205480 2.775825 3.409862 4.462371 3.318972 5.256359 4.321552 5.201311 3.015869 3.836535 3.811829 1.808550 0.000000 2.158524 3.687414 2.871134 2.822826 1.121715 5.017916 2.168678 2.658136 3.439921 4.059777 4.607958 4.860537 4.109008 3.686821 2.623435 2.543921 3.617819 0.000000 2.085482 4.045400 2.776232 3.462343 1.110085 5.028811 2.165688 3.080718 3.050829 4.335950 4.314163 4.839110 4.763882 3.069222 2.850444 3.731533 4.130245 1.787360 0.000000 3.846116 2.193141 2.976676 3.563359 5.273213 1.106321 6.266121 7.551250 6.221580 8.606900 7.463056 8.572731 2.543912 2.835692 3.740479 4.392319 3.860862 5.687583 5.572247 0.000000 3.846212 2.192280 3.562941 2.975580 5.276170 1.106163 5.943241 7.143175 5.757201 8.032047 6.823106 7.895512 2.543641 3.860020 4.384932 3.745570 2.836114 5.666476 5.882903 1.788243 0.000000 2.927342 2.181153 2.790878 2.790121 4.368292 1.105290 5.030308 6.384254 4.698352 7.274959 5.846436 7.049182 3.099856 2.738194 3.857700 3.859520 2.737796 5.044761 4.745027 1.790738 1.790501 0.000000 4.087274 5.848288 5.184451 4.596595 2.755586 7.051120 2.178912 1.097758 3.436309 2.178072 3.917464 3.442929 6.310073 5.913158 5.040692 4.179379 4.966910 2.420865 3.206337 7.864436 7.552920 6.901466 0.000000 2.561738 4.262876 3.913622 3.246327 2.738452 4.522870 2.163402 3.425314 1.095484 3.918945 2.190663 3.452076 5.282150 4.161161 4.713578 3.952771 2.961586 3.764738 3.132059 5.395664 5.013261 3.782131 4.329840 0.000000 5.872841 7.690089 7.222827 6.232071 4.732335 8.653191 3.450610 2.178149 3.919825 1.096217 3.439019 2.180129 8.268069 7.885681 7.309120 5.922432 6.191729 4.747641 5.172820 9.594305 8.996337 8.316510 2.504466 5.015099 0.000000 4.943109 6.572872 6.383626 5.320306 4.734555 6.757098 3.448336 3.916061 2.176564 3.438252 1.096338 2.179692 7.521546 6.684562 7.101601 5.771845 4.736378 5.568544 5.141432 7.706435 7.001632 5.987345 5.013778 2.524969 4.346797 0.000000 6.202420 7.986434 7.697829 6.522230 5.469156 8.543434 3.942938 3.444356 3.446378 2.181834 2.183656 1.096022 8.769392 8.197748 8.130333 6.565989 6.108152 5.935504 5.911860 9.538699 8.778152 7.962313 4.348671 4.361697 2.514027 2.514734 0.000000 2.4187266 0.4431753 0.4062644 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= 148 148 148 148 148 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5253 NPrTT= 26403 LenC2= 4940 LenP2D= 16982. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 1.05D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 148 148 148 148 148 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -481.983123188484 -482.062706656568 -0.079583468084 -482.198117054085 -0.135410397517 -482.197644616630 0.000472437455 -482.200220656110 -0.002576039480 -482.200472600783 -0.000251944673 -482.200482394965 -0.000009794182 -482.200483734103 -0.000001339138 -482.200522778691 -0.000039044588 -482.200522912600 -0.000000133909 -482.200522881128 0.000000031472 -482.200522946489 -0.000000065361 -482.200522948047 -0.000000001558 -482.200522948097 -0.000000000050 -482.200522948100 -0.000000000003 -482.200522948 15 4.800722229574e+02 -2.451500290900e+03 8.233483806819e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942779. IVT= 87904 IEndB= 87904 NGot= 939524096 MDV= 875302718 LenX= 875302718 LenY= 875279777 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.87060822e-01 3.53324280e-01 2.89507585e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 7 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 -0.006544132 0.002986871 0.015673586 0.001883861 0.001706205 0.001582908 0.001306836 -0.007789677 -0.007750919 -0.001696326 -0.002097453 -0.007218064 0.001591146 -0.014728463 -0.005647551 0.005345134 0.000799801 -0.004303105 0.008688854 -0.001003231 0.008643304 0.000718882 0.001670187 0.002447381 0.004215599 -0.006365578 -0.004870947 -0.006446123 0.007592360 0.004860006 -0.003038229 -0.004466088 -0.008003722 -0.009150820 0.003089565 -0.003328184 -0.000385948 -0.000824237 -0.000879073 0.005325291 -0.000996135 0.000156562 -0.003229803 0.001154671 0.008440803 -0.004350856 0.003401596 0.005091180 0.002066473 0.003309592 -0.002811589 0.001513067 0.004129848 0.001116452 0.002140409 0.003614418 -0.000742673 0.006400698 -0.001404680 0.002383030 0.001171482 0.005896643 -0.003052865 -0.003049791 -0.003840898 -0.002298411 0.003226809 0.002206215 0.005024296 0.002677529 -0.001445345 -0.000402696 -0.003131080 0.003949942 0.002235736 -0.002018647 -0.002308355 -0.004252410 -0.005230317 0.001762228 -0.002093035 0.015673586 0.004777332 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -482.207634640455 -482.207711364753 -0.000076724298 -482.207711396945 -0.000000032192 -482.207847348393 -0.000135951449 -482.207847376684 -0.000000028291 -482.207847572018 -0.000000195334 -482.207847615068 -0.000000043050 -482.207847622325 -0.000000007257 -482.207847622413 -0.000000000089 -482.207847622424 -0.000000000011 -482.207847622426 -0.000000000002 -482.207847622 11 4.796249335347e+02 -2.439909322397e+03 8.178015240945e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942779. IVT= 87904 IEndB= 87904 NGot= 939524096 MDV= 875302718 LenX= 875302718 LenY= 875279777 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= 11325 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 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 -13.983310 -9.920015 -9.914653 -9.911654 -9.906517 -9.904608 -9.900140 -9.898717 -9.898377 -9.898106 -9.892074 -9.880853 -0.852555 -0.769034 -0.713164 -0.670198 -0.664683 -0.621614 -0.604967 -0.560301 -0.536419 -0.514268 -0.476955 -0.456159 -0.438268 -0.420424 -0.404209 -0.392324 -0.384021 -0.364514 -0.363344 -0.357674 -0.346134 -0.342021 -0.317198 -0.309857 -0.297888 -0.289164 -0.288643 -0.274755 -0.268699 -0.218072 -0.211757 -0.163092 -0.030744 -0.030086 0.058900 0.084581 0.094565 0.096650 0.108105 0.113576 0.120404 0.134580 0.137906 0.139523 0.142706 0.147083 0.155454 0.170432 0.175624 0.180376 0.182820 0.189369 0.202920 0.207218 0.209911 0.217991 0.229883 0.243865 0.253702 0.269150 0.279253 0.282800 0.287844 0.299995 0.303583 0.312102 0.329009 0.339911 0.344587 0.349418 0.353586 0.367237 0.373009 0.374727 0.391665 0.394696 0.407060 0.417525 0.422043 0.431897 0.434523 0.440713 0.453923 0.465057 0.482824 0.495820 0.515590 0.519878 0.539964 0.578205 0.611159 0.622617 0.636395 0.645896 0.671599 0.722098 0.738242 0.773576 0.831779 0.859303 0.890821 0.911945 0.916570 0.934698 0.938742 0.953429 0.993310 1.006990 1.019652 1.051434 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1.715755 1.673464 1.821359 1.778058 1.810997 1.796396 1.620176 1.574057 1.753684 1.750273 1.771937 2.100554 2.137414 1.991107 2.218000 2.272180 2.688958 1.768501 2.256567 1.832284 1.702806 1.932335 2.189974 1.850511 2.682146 2.710607 1.896755 2.910347 2.279810 2.383040 2.458554 2.605413 2.887016 2.841294 2.916733 2.963645 3.052797 2.972978 3.021787 2.850074 2.957177 2.898144 2.932754 2.583512 2.577361 2.633807 2.617819 2.607403 2.704181 2.541906 2.748893 2.679063 2.678607 2.701400 2.708155 2.856496 2.898260 3.991042 57.408848 57.414999 57.410823 57.405760 57.398469 57.393783 57.400456 57.381193 57.383061 57.394606 57.381005 80.073029 4.796249335347D+02 PT1253.700S 2018-04-15T00:20:21.000+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 N 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 -0.064301 -0.061005 -0.462535 -0.452405 -0.519960 -0.745662 0.467381 -0.467057 -0.370723 -0.222868 -0.230317 -0.249289 0.235601 0.226393 0.202478 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-0.20438 -0.01689 -0.59155 -0.21994 -0.52710 -0.44848 -0.10128 -0.51458 1.05384 0.05281 0.22644 -0.15754 -0.32657 0.69827 0.52288 2.46767 -0.72008 0.26141 -1.20202 -0.40736 2.95885 0.26625 0.68572 -0.05209 -2.17238 0.22550 -0.08981 0.03357 -0.11116 -0.01306 -0.00428 -0.05530 -0.01693 0.03063 -0.04671 0.03726 -0.03369 0.00423 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 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 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 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.15950 0.83073 0.84066 0.76338 0.90392 1.00355 1.07374 0.08369 0.18092 0.25170 1.17436 0.81418 0.73102 0.55484 0.87557 0.86102 0.86363 0.09518 0.10794 0.04430 1.17440 0.81419 0.73772 0.63173 0.77256 0.92097 0.91297 0.06213 0.20993 0.16539 1.17440 0.81420 0.73751 0.63681 0.84527 0.82724 0.93391 0.08273 0.10222 0.25149 1.17431 0.81415 0.73220 0.67118 0.83823 0.94475 0.86352 0.06725 0.24094 0.15752 1.17426 0.81435 0.72686 0.69325 0.91632 0.91293 0.87603 0.21658 0.22918 0.16007 1.17442 0.81400 0.75888 0.39304 0.88529 0.78984 0.90035 -0.10090 0.11365 -0.16926 1.17439 0.81407 0.75086 0.55441 0.90088 0.79805 0.91298 0.08612 0.22539 0.21850 1.17439 0.81403 0.75244 0.55839 0.91878 0.79011 0.90309 0.10768 0.23767 0.12033 1.17442 0.81416 0.75578 0.51613 0.90784 0.79252 0.90179 0.10006 0.22759 0.02992 1.17442 0.81414 0.75512 0.52116 0.89829 0.78663 0.91748 -0.00756 0.20127 0.16500 1.17442 0.81418 0.75509 0.52996 0.91490 0.79041 0.89712 0.14021 0.19534 0.03393 0.51992 0.24550 0.51703 0.26163 0.51326 0.30065 0.51250 0.29457 0.51717 0.25678 0.51137 0.30311 0.51145 0.25522 0.51082 0.27478 0.51071 0.27346 0.50903 0.25891 0.51644 0.25470 0.51188 0.22097 0.51648 0.26094 0.51649 0.26057 0.51622 0.25833 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 N 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 -0.091791 -0.122043 -0.401995 -0.405775 -0.504076 -0.719823 0.440672 -0.435637 -0.376908 -0.220219 -0.225951 -0.245564 0.234583 0.221346 0.186089 0.192927 0.226050 0.185518 0.233326 0.214393 0.215838 0.232060 0.228866 0.267147 0.222576 0.222944 0.225446 0.00000 4.12497242e-01 2.31997636e-01 2.85701465e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.0485 0.5897 0.7262 1.4051 -66.7259 -74.6855 -68.3295 -1.2340 1.7908 1.4829 3.1877 -4.7719 1.5841 -1.2340 1.7908 1.4829 -33.6428 -10.2310 -7.4771 -1.3349 10.4252 -5.7098 -15.4680 -1.7232 -0.1512 -6.6096 -2921.7235 -256.1263 -533.1981 17.5946 104.3040 78.6141 -15.0450 87.8144 -1.2464 -561.8696 -584.4263 -129.7148 11.6989 21.3417 26.1931 0 -482.2078476 5.178E-9 1.741E-5 2.3699883,-3.5477607,1.1777724,-0.9174118,1.3314454,1.1025159 C01 [X(C11H15N1)] 0.4124972 0.2319976 0.2857015 @ -0.000046371 0.000008691 0.000002217 0.000010817 -0.000018574 -0.000057554 0.000025787 -0.000029876 0.000049790 -0.000012572 0.000033834 -0.000035780 0.000042902 0.000006468 -0.000034195 0.000000956 0.000016623 0.000042289 -0.000024534 -0.000005611 0.000016415 0.000013722 0.000015757 0.000007556 -0.000007904 -0.000009641 -0.000019974 -0.000009280 -0.000003972 -0.000005952 0.000014241 -0.000010792 0.000001126 0.000001961 -0.000000085 0.000007391 -0.000012858 0.000002828 0.000009857 -0.000009568 0.000009091 0.000003881 -0.000011210 0.000023177 -0.000004421 0.000016269 -0.000007003 0.000005954 0.000005013 -0.000019482 -0.000001495 -0.000010202 0.000013622 0.000006484 -0.000013427 0.000000604 0.000021341 -0.000001061 -0.000006109 0.000002277 -0.000003201 -0.000010303 -0.000005632 0.000017381 -0.000009744 -0.000011829 -0.000000136 0.000011093 -0.000006545 0.000012821 0.000000520 0.000011448 0.000001802 0.000006455 -0.000006681 -0.000002775 -0.000010886 0.000005041 0.000001426 -0.000006684 -0.000003008 146.12439999999998 AuxInfo=1/0/N:6,12,10,11,8,9,3,4,5,2,7,1/E:(3,4)(5,6)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,11.3/rA:27NCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s1s2;s1s2;s1;s2;s5;s7;s7;s8;s9;s10s11;s2;s3;s3;s4;s4;s5;s5;s6;s6;s6;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000287981 EM64L-G09RevD.01 15-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C11H15N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 146.12439999999998 0 1 AuxInfo=1/0/N:6,12,10,11,8,9,3,4,5,2,7,1/E:(3,4)(5,6)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,11.3/rA:27NCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s1s2;s1s2;s1;s2;s5;s7;s7;s8;s9;s10s11;s2;s3;s3;s4;s4;s5;s5;s6;s6;s6;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23874.inp" -scrdir="/scratch/" chk=000287981-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 000287981 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 14 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 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 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 (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| 0.000127 0.000046 0.055969 0.019877 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.570659e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 660.2750041848 150 348 150 44 44 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 27 27 27 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 0 146.12439999999998 AuxInfo=1/0/N:6,12,10,11,8,9,3,4,5,2,7,1/E:(3,4)(5,6)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,11.3/rA:27NCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s1s2;s1s2;s1;s2;s5;s7;s7;s8;s9;s10s11;s2;s3;s3;s4;s4;s5;s5;s6;s6;s6;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.156319 0.000000 1.506584 1.570333 0.000000 1.508664 1.570279 2.146632 0.000000 1.470454 3.475529 2.561167 2.570191 0.000000 3.102206 1.535584 2.614587 2.614334 4.565644 0.000000 2.495336 4.510367 3.898249 3.236061 1.526660 5.404826 0.000000 3.754637 5.647233 5.060673 4.292322 2.555463 6.674385 1.417252 0.000000 2.909550 4.792848 4.383221 3.540957 2.559442 5.307505 1.417597 2.440744 0.000000 4.913484 6.780117 6.316110 5.331262 3.858830 7.665293 2.460545 1.413789 2.823626 0.000000 4.298655 6.082314 5.784422 4.742077 3.859363 6.504802 2.457949 2.819737 1.412792 2.443729 0.000000 5.136910 6.970697 6.624925 5.523423 4.373170 7.596304 2.846916 2.450296 2.452388 1.414148 1.414900 0.000000 3.047917 1.102930 2.260587 2.261698 4.171899 2.184408 5.272988 6.262103 5.712175 7.438172 6.977069 7.754860 0.000000 2.208875 2.297893 1.105388 3.075430 3.194162 2.775247 4.481341 5.724775 4.790914 6.938918 6.188389 7.140336 3.014266 0.000000 2.200952 2.241259 1.114885 2.745588 2.725528 3.511700 4.212452 5.155665 4.991440 6.511444 6.379823 7.038520 2.462158 1.812303 0.000000 2.198817 2.248041 2.747898 1.114604 2.729238 3.517157 3.349275 4.082919 3.964154 5.158156 5.059861 5.579393 2.473857 3.814628 2.935758 0.000000 2.210255 2.297936 3.074821 1.104378 3.205481 2.775825 3.409863 4.462372 3.318973 5.256360 4.321553 5.201311 3.015868 3.836535 3.811828 1.808550 0.000000 2.158524 3.687413 2.871133 2.822826 1.121715 5.017916 2.168678 2.658136 3.439921 4.059777 4.607958 4.860537 4.109008 3.686821 2.623435 2.543921 3.617819 0.000000 2.085482 4.045400 2.776231 3.462342 1.110085 5.028811 2.165688 3.080719 3.050830 4.335951 4.314163 4.839110 4.763882 3.069222 2.850443 3.731533 4.130245 1.787360 0.000000 3.846116 2.193142 2.976677 3.563359 5.273213 1.106322 6.266122 7.551250 6.221581 8.606901 7.463057 8.572732 2.543912 2.835693 3.740479 4.392319 3.860862 5.687583 5.572247 0.000000 3.846211 2.192280 3.562941 2.975579 5.276169 1.106162 5.943241 7.143175 5.757201 8.032047 6.823106 7.895512 2.543640 3.860020 4.384931 3.745569 2.836113 5.666475 5.882902 1.788243 0.000000 2.927342 2.181153 2.790878 2.790121 4.368291 1.105290 5.030308 6.384254 4.698352 7.274959 5.846437 7.049183 3.099856 2.738194 3.857699 3.859520 2.737796 5.044761 4.745027 1.790738 1.790501 0.000000 4.087273 5.848287 5.184450 4.596595 2.755586 7.051120 2.178911 1.097758 3.436308 2.178072 3.917463 3.442929 6.310072 5.913158 5.040692 4.179379 4.966910 2.420865 3.206337 7.864436 7.552919 6.901466 0.000000 2.561739 4.262876 3.913622 3.246328 2.738453 4.522870 2.163403 3.425314 1.095484 3.918946 2.190664 3.452076 5.282150 4.161161 4.713578 3.952771 2.961586 3.764738 3.132060 5.395664 5.013260 3.782130 4.329840 0.000000 5.872841 7.690088 7.222827 6.232071 4.732335 8.653191 3.450609 2.178148 3.919825 1.096216 3.439018 2.180130 8.268068 7.885681 7.309119 5.922432 6.191729 4.747640 5.172820 9.594305 8.996336 8.316510 2.504465 5.015099 0.000000 4.943110 6.572873 6.383626 5.320307 4.734555 6.757099 3.448336 3.916061 2.176564 3.438253 1.096338 2.179691 7.521546 6.684563 7.101600 5.771845 4.736379 5.568544 5.141432 7.706436 7.001632 5.987345 5.013778 2.524969 4.346797 0.000000 6.202420 7.986434 7.697829 6.522230 5.469156 8.543434 3.942938 3.444356 3.446378 2.181834 2.183656 1.096022 8.769392 8.197748 8.130332 6.565989 6.108152 5.935504 5.911860 9.538699 8.778151 7.962313 4.348671 4.361697 2.514027 2.514734 0.000000 C11H15N 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 0 146.12439999999998 AuxInfo=1/0/N:6,12,10,11,8,9,3,4,5,2,7,1/E:(3,4)(5,6)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,11.3/rA:27NCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s1s2;s1s2;s1;s2;s5;s7;s7;s8;s9;s10s11;s2;s3;s3;s4;s4;s5;s5;s6;s6;s6;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.4187263 0.4431753 0.4062644 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5253 NPrTT= 26403 LenC2= 4940 LenP2D= 16982. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 1.05D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 148 148 148 148 148 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -482.002694867373 -482.075707756094 -0.073012888721 -482.204172205903 -0.128464449809 -482.203844684799 0.000327521104 -482.207557784769 -0.003713099970 -482.207852854489 -0.000295069720 -482.207866477548 -0.000013623059 -482.207868457376 -0.000001979828 -482.207824361219 0.000044096157 -482.207824512645 -0.000000151425 -482.207824497621 0.000000015024 -482.207824544414 -0.000000046793 -482.207824546256 -0.000000001842 -482.207824546341 -0.000000000085 -482.207824546358 -0.000000000017 -482.207824546 15 4.796250340033e+02 -2.439909555352e+03 8.178016926171e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=65943031. IVT= 88156 IEndB= 88156 NGot= 402653184 MDV= 338431554 LenX= 338431554 LenY= 338408613 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= 11325 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 402652760 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=65862803. 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 5.55D-15 1.19D-09 XBig12= 2.04D+02 6.74D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 5.55D-15 1.19D-09 XBig12= 4.62D+01 1.53D+00. 81 vectors produced by pass 2 Test12= 5.55D-15 1.19D-09 XBig12= 2.11D-01 4.53D-02. 81 vectors produced by pass 3 Test12= 5.55D-15 1.19D-09 XBig12= 2.58D-05 7.14D-04. 39 vectors produced by pass 4 Test12= 5.55D-15 1.19D-09 XBig12= 4.23D-09 5.47D-06. 3 vectors produced by pass 5 Test12= 5.55D-15 1.19D-09 XBig12= 1.73D-13 3.67D-08. 1 vectors produced by pass 6 Test12= 5.55D-15 1.19D-09 XBig12= 1.79D-16 1.35D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 367 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 119.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 154.899 -4.291 118.966 -12.353 -5.544 83.427 240.190 -11.680 227.188 -31.848 -20.489 141.850 (Enter /mnt/data/applications/G09/g09/l716.exe) PT973.200S 2018-04-15T00:24:36.000+02:00 -13.98328 -9.92001 -9.91465 -9.91165 -9.90652 -9.90460 -9.90014 -9.89872 -9.89838 -9.89811 -9.89208 -9.88085 -0.85254 -0.76904 -0.71316 -0.67020 -0.66468 -0.62161 -0.60496 -0.56030 -0.53642 -0.51427 -0.47695 -0.45617 -0.43827 -0.42042 -0.40421 -0.39232 -0.38402 -0.36451 -0.36334 -0.35767 -0.34613 -0.34202 -0.31720 -0.30985 -0.29789 -0.28916 -0.28864 -0.27475 -0.26870 -0.21808 -0.21176 -0.16308 -0.03074 -0.03009 0.05891 0.08458 0.09457 0.09665 0.10810 0.11358 0.12041 0.13458 0.13791 0.13953 0.14271 0.14708 0.15545 0.17044 0.17562 0.18038 0.18282 0.18937 0.20292 0.20722 0.20992 0.21800 0.22990 0.24387 0.25370 0.26917 0.27928 0.28280 0.28786 0.30000 0.30360 0.31212 0.32901 0.33992 0.34458 0.34942 0.35360 0.36723 0.37300 0.37473 0.39166 0.39471 0.40707 0.41753 0.42204 0.43190 0.43451 0.44072 0.45393 0.46506 0.48283 0.49582 0.51560 0.51989 0.53995 0.57821 0.61115 0.62261 0.63638 0.64589 0.67158 0.72209 0.73826 0.77360 0.83179 0.85932 0.89082 0.91195 0.91658 0.93470 0.93876 0.95344 0.99333 1.00701 1.01966 1.05145 1.05921 1.08105 1.08773 1.10795 1.12710 1.14470 1.15426 1.18241 1.19509 1.22471 1.26946 1.30550 1.34143 1.39458 1.49657 1.60284 22.31708 22.49418 22.54115 22.56216 22.57769 22.60057 22.64027 22.65744 22.67939 22.69333 22.78434 31.54738 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 N 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 -0.091748 -0.122045 -0.402044 -0.405811 -0.503942 -0.719746 0.440618 -0.435577 -0.377031 -0.220275 -0.225911 -0.245514 0.234564 0.221352 0.186088 0.192920 0.226047 0.185520 0.233300 0.214385 0.215828 0.232023 0.228861 0.267164 0.222604 0.222946 0.225425 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 N C C C C C C C C C C C -0.091748 0.112519 0.005395 0.013156 -0.085122 -0.057510 0.440618 -0.206716 -0.109867 0.002330 -0.002965 -0.020089 0.00000 3.79860434e-01 -3.23700213e-01 2.37365211e-01 1.54899334e+02 -4.29110121e+00 1.18966299e+02 -1.23527678e+01 -5.54393721e+00 8.34273946e+01 -12.7971 -4.5576 -0.0004 0.0003 0.0007 15.1884 32.2903 57.8788 61.4791 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 32.1453 57.8184 61.3879 124.6008 193.3786 233.7929 266.9186 284.2118 335.6990 362.8106 391.7971 405.9131 465.7918 582.9326 616.6135 693.8734 706.8920 747.7734 790.9516 807.3258 859.8230 869.5697 882.5422 899.7557 913.3614 945.5130 969.6980 982.7374 989.7395 1000.1932 1025.4287 1056.9176 1067.7186 1077.7556 1088.0290 1113.8249 1114.8123 1168.9636 1179.2682 1188.8766 1201.3150 1208.6217 1222.6473 1243.8444 1270.8690 1295.6342 1312.2194 1337.2697 1353.0673 1384.6459 1388.1319 1438.6225 1456.3320 1468.9613 1471.6025 1482.0215 1482.1391 1491.0769 1593.8579 1614.9851 2830.8371 2908.4335 2920.7670 2973.1082 2976.8358 3026.0811 3036.1576 3043.5020 3066.0261 3080.8569 3109.7386 3121.6491 3134.8609 3148.2046 3160.7374 3.5003 3.3722 2.8252 3.0347 3.6201 1.1673 3.0886 2.2291 3.3653 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